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Sample records for c-o vibrational frequencies

  1. Theoretical Study of the Electrostatic and Steric Effects on the Spectroscopic Characteristics of the Metal-Ligand Unit of Heme Proteins. 2. C-O Vibrational Frequencies, 17O Isotropic Chemical Shifts, and Nuclear Quadrupole Coupling Constants

    PubMed Central

    Kushkuley, Boris; Stavrov, Solomon S.

    1997-01-01

    The quantum chemical calculations, vibronic theory of activation, and London-Pople approach are used to study the dependence of the C-O vibrational frequency, 17O isotropic chemical shift, and nuclear quadrupole coupling constant on the distortion of the porphyrin ring and geometry of the CO coordination, changes in the iron-carbon and iron-imidazole distances, magnitude of the iron displacement out of the porphyrin plane, and presence of the charged groups in the heme environment. It is shown that only the electrostatic interactions can cause the variation of all these parameters experimentally observed in different heme proteins, and the heme distortions could modulate this variation. The correlations between the theoretically calculated parameters are shown to be close to the experimentally observed ones. The study of the effect of the electric field of the distal histidine shows that the presence of the four C-O vibrational bands in the infrared absorption spectra of the carbon monoxide complexes of different myoglobins and hemoglobins can be caused by the different orientations of the different tautomeric forms of the distal histidine. The dependence of the 17O isotropic chemical shift and nuclear quadrupole coupling constant on pH and the distal histidine substitution can be also explained from the same point of view. PMID:9017215

  2. Distal and proximal ligand interactions in heme proteins: Correlations between C-O and Fe-C vibrational frequencies, oxygen-17 and carbon-13 nuclear magnetic resonance chemical shifts, and oxygen-17 nuclear quadrupole coupling constants in C sup 17 O- and sup 13 CO-labeled species

    SciTech Connect

    Ki Deok Park; Guo, K.; Adebodun, F.; Chiu, M.L.; Sligar, S.G.; Oldfield, E. )

    1991-03-05

    The authors have obtained the oxygen-17 nuclear magnetic resonance (NMR) spectra of a variety of C{sup 17}O-labeled heme proteins, including sperm whale (Physeter catodon) myoglobin, two synthetic sperm whale myoglobin mutants (His E7 {yields} Val E7; His E7 {yields} Phe E7), adult human hemoglobin, rabbit (Oryctolagus cuniculus) hemoglobin, horseradish (Cochlearia armoracia) peroxidase isoenzymes A and C, and Caldariomyces fumago chloroperoxidase, in some cases as a function of pH, and have determined their isotropic {sup 17}O NMR chemical shifts, {delta}{sub i}, and spin-lattice relaxation times, T{sub 1}. They have also obtained similar results on a picket fence prophyrin. The results show an excellent correlation between the infrared C-O vibrational frequencies, {nu}(C-O), and {delta}{sub i}, between {nu}(C-O) and the {sup 17}O nuclear quadrupole coupling constant, and as expected between e{sup 2}qQ/h and {delta}{sub i}. The results suggest the IR and NMR measurements reflect the same interaction, which is thought to be primarily the degree of {pi}-back-bonding from Fe d to CO {pi}* orbitals, as outlined previously.

  3. 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.

  4. Interactions of Cu(B) with Carbon Monoxide in Cytochrome c Oxidase: Origin of the Anomalous Correlation between the Fe-CO and C-O Stretching Frequencies.

    PubMed

    Egawa, Tsuyoshi; Haber, Jonah; Fee, James A; Yeh, Syun-Ru; Rousseau, Denis L

    2015-07-01

    In heme-copper oxidases, the correlation curve between the iron-CO and C-O stretching vibrational modes (ν(Fe-CO) and ν(C-O), respectively) is anomalous as compared to the correlation in other heme proteins. To extend the correlation curve, the resonance Raman (RR) and infrared (IR) spectra of the CO adducts of cytochrome ba3 (ba3) from Thermus thermophilus were measured. The RR spectrum has two strong ν(Fe-CO) lines (508 and 515 cm(-1)) and a very weak line at 526 cm(-1), and the IR spectrum has three ν(C-O) lines (1966, 1973, and 1981 cm(-1)), indicating the presence of multiple conformers. Employing photodissociation methods, the ν(Fe-CO) RR and ν(C-O) IR lines were assigned to each conformer, enabling the establishment of a reliable inverse correlation curve for the ν(Fe-CO) versus the ν(C-O) stretching frequencies. To determine the molecular basis of the correlation, a series of DFT calculations on 6-coordinate porphyrin-CO compounds and a model of the binuclear center of the heme-copper oxidases were carried out. The calculations demonstrated that the copper unit model caused significant mixing among porphyrin-CO molecular orbitals (MOs) that contribute to the Fe-C and C-O bonding interactions, and also indicated the presence of mixing between the d(z)(2) orbital of the copper and MOs that are responsible for the ν(Fe-CO) vs ν(C-O) inverse correlation. Together, the spectroscopic and DFT results clarify the origin of the anomaly of ν(Fe-CO) and ν(C-O) frequencies in the heme-copper oxidases, a long-standing issue.

  5. Vibrational spectroscopy and conformation of S-ethyl thioacetate: CH3COSCH2CH3 and comparison with -C(O)S- and -C(O)O- compounds.

    PubMed

    Defonsi Lestard, María Eliana; Tuttolomondo, María Eugenia; Ben Altabef, Aida

    2015-01-25

    The molecular structure and conformational properties of S-ethyl thioacetate, CH3COSCH2CH3, were determined in the gas phase by electron diffraction and vibrational spectroscopy (IR and Raman). The experimental investigations were supplemented by ab initio (MP2) and DFT quantum chemical calculations at different levels of theory. Theoretical methods reveal two structures with Cs (anti, anti) and C1 (anti, gauche) symmetries. The infrared and Raman spectra for different phases were also recorded and the bands observed assigned to the vibrational normal modes. Liquid Raman and infrared spectra in liquid and gaseous state measurements revealed the presence of two conformations anti, anti (Cs symmetry) and anti, gauche (C1 symmetry). The study was completed using natural bond orbital (NBO) analysis. We have also analyzed the internal rotation barrier about the C(O)SCC dihedral angle using a variety of computational approaches and natural bond orbital (NBO) analyses to understand the nature of the potential function and to explain the preferred conformation of the molecule.

  6. Low-frequency vibrational modes of glutamine

    NASA Astrophysics Data System (ADS)

    Wang, Wei-Ning; Wang, Guo; Zhang, Yan

    2011-12-01

    High-resolution terahertz absorption and Raman spectra of glutamine in the frequency region 0.2 THz-2.8 THz are obtained by using THz time domain spectroscopy and low-frequency Raman spectroscopy. Based on the experimental and the computational results, the vibration modes corresponding to the terahertz absorption and Raman scatting peaks are assigned and further verified by the theoretical calculations. Spectral investigation of the periodic structure of glutamine based on the sophisticated hybrid density functional B3LYP indicates that the vibrational modes come mainly from the inter-molecular hydrogen bond in this frequency region.

  7. Vibrational frequencies and structural determination of tetrafluoroformaldazine

    NASA Astrophysics Data System (ADS)

    Jensen, James O.

    2004-09-01

    The normal mode frequencies and corresponding vibrational assignments of tetrafluoroformaldazine (F 2CNNCF 2) are examined theoretically using the Gaussian98 set of quantum chemistry codes. Each of the vibrational modes was assigned to one of nine types of motion predicted by a group theoretical analysis (CF stretch, CN stretch, NN stretch, CCN bend, CF 2 wag, CF 2 rock CF 2 scissors, CF 2 twist, and CNNC torsion) utilizing the C 2h symmetry of the molecule. Uniform scaling factors was derived for each type of motion. Predicted infrared and Raman intensities are reported.

  8. Nonlinear frequency response analysis of structural vibrations

    NASA Astrophysics Data System (ADS)

    Weeger, Oliver; Wever, Utz; Simeon, Bernd

    2014-12-01

    In this paper we present a method for nonlinear frequency response analysis of mechanical vibrations of 3-dimensional solid structures. For computing nonlinear frequency response to periodic excitations, we employ the well-established harmonic balance method. A fundamental aspect for allowing a large-scale application of the method is model order reduction of the discretized equation of motion. Therefore we propose the utilization of a modal projection method enhanced with modal derivatives, providing second-order information. For an efficient spatial discretization of continuum mechanics nonlinear partial differential equations, including large deformations and hyperelastic material laws, we employ the concept of isogeometric analysis. Isogeometric finite element methods have already been shown to possess advantages over classical finite element discretizations in terms of higher accuracy of numerical approximations in the fields of linear vibration and static large deformation analysis. With several computational examples, we demonstrate the applicability and accuracy of the modal derivative reduction method for nonlinear static computations and vibration analysis. Thus, the presented method opens a promising perspective on application of nonlinear frequency analysis to large-scale industrial problems.

  9. Ultrasound vibrometry using orthogonal- frequency-based vibration pulses.

    PubMed

    Zheng, Yi; Yao, Aiping; Chen, Shigao; Urban, Matthew W; Lin, Haoming; Chen, Xin; Guo, Yanrong; Chen, Ke; Wang, Tianfu; Chen, Siping

    2013-11-01

    New vibration pulses are developed for shear wave generation in a tissue region with preferred spectral distributions for ultrasound vibrometry applications. The primary objective of this work is to increase the frequency range of detectable harmonics of the shear wave. The secondary objective is to reduce the required peak intensity of transmitted pulses that induce the vibrations and shear waves. Unlike the periodic binary vibration pulses, the new vibration pulses have multiple pulses in one fundamental period of the vibration. The pulses are generated from an orthogonal-frequency wave composed of several sinusoidal signals, the amplitudes of which increase with frequency to compensate for higher loss at higher frequency in tissues. The new method has been evaluated by studying the shear wave propagation in in vitro chicken and swine liver. The experimental results show that the new vibration pulses significantly increase tissue vibration with a reduced peak ultrasound intensity, compared with the binary vibration pulses.

  10. Tuning vibrational mode localization with frequency windowing

    NASA Astrophysics Data System (ADS)

    Cheng, Xiaolu; Talbot, Justin J.; Steele, Ryan P.

    2016-09-01

    Local-mode coordinates have previously been shown to be an effective starting point for anharmonic vibrational spectroscopy calculations. This general approach borrows techniques from localized-orbital machinery in electronic structure theory and generates a new set of spatially localized vibrational modes. These modes exhibit a well-behaved spatial decay of anharmonic mode couplings, which, in turn, allows for a systematic, a priori truncation of couplings and increased computational efficiency. Fully localized modes, however, have been found to lead to unintuitive mixtures of characteristic motions, such as stretches and bends, and accordingly large bilinear couplings. In this work, a very simple, tunable localization frequency window is introduced, in order to realize the transition from normal modes to fully localized modes. Partial localization can be achieved by localizing only pairs of modes within this traveling frequency window, which allows for intuitive interpretation of modes. The optimal window size is suggested to be a few hundreds of wave numbers, based on small- to medium-sized test systems, including water clusters and polypeptides. The new sets of partially localized coordinates retain their spatial coupling decay behavior while providing a reduced number of potential energy evaluations for convergence of anharmonic spectra.

  11. Frequency-Dependent Attenuation of Blasting Vibration Waves

    NASA Astrophysics Data System (ADS)

    Zhou, Junru; Lu, Wenbo; Yan, Peng; Chen, Ming; Wang, Gaohui

    2016-10-01

    The dominant frequency, in addition to the peak particle velocity, is a critical factor for assessing adverse effects of the blasting vibration on surrounding structures; however, it has not been fully considered in blasting design. Therefore, the dominant frequency-dependent attenuation mechanism of blast-induced vibration is investigated in the present research. Starting with blasting vibration induced by a spherical charge propagating in an infinite viscoelastic medium, a modified expression of the vibration amplitude spectrum was derived to reveal the frequency dependency of attenuation. Then, ground vibration induced by more complex and more commonly used cylindrical charge that propagates in a semi-infinite viscoelastic medium was analyzed by numerical simulation. Results demonstrate that the absorptive property of the medium results in the frequency attenuation versus distance, whereas a rapid drop or fluctuation occurs during the attenuation of ground vibration. Fluctuation usually appears at moderate to far field, and the dominant frequency generally decreases to half the original value when rapid drop occurs. The decay rate discrepancy between different frequency components and the multimodal structure of vibration spectrum lead to the unsmooth frequency-dependent attenuation. The above research is verified by two field experiments. Furthermore, according to frequency-based vibration standards, frequency drop and fluctuation should be considered when evaluating blast safety. An optimized piecewise assessment is proposed for more accurate evaluation: With the frequency drop point as the breakpoint, the assessment is divided into two independent sections along the propagating path.

  12. Driving an Active Vibration Balancer to Minimize Vibrations at the Fundamental and Harmonic Frequencies

    NASA Technical Reports Server (NTRS)

    Holliday, Ezekiel S. (Inventor)

    2014-01-01

    Vibrations of a principal machine are reduced at the fundamental and harmonic frequencies by driving the drive motor of an active balancer with balancing signals at the fundamental and selected harmonics. Vibrations are sensed to provide a signal representing the mechanical vibrations. A balancing signal generator for the fundamental and for each selected harmonic processes the sensed vibration signal with adaptive filter algorithms of adaptive filters for each frequency to generate a balancing signal for each frequency. Reference inputs for each frequency are applied to the adaptive filter algorithms of each balancing signal generator at the frequency assigned to the generator. The harmonic balancing signals for all of the frequencies are summed and applied to drive the drive motor. The harmonic balancing signals drive the drive motor with a drive voltage component in opposition to the vibration at each frequency.

  13. Multireflection sum frequency generation vibrational spectroscopy.

    PubMed

    Zhang, Chi; Jasensky, Joshua; Chen, Zhan

    2015-08-18

    We developed a multireflection data collection method in order to improve the signal-to-noise ratio (SNR) and sensitivity of sum frequency generation (SFG) spectroscopy, which we refer to as multireflection SFG, or MRSFG for short. To achieve MRSFG, a collinear laser beam propagation geometry was adopted and trapezoidal Dove prisms were used as sample substrates. An in-depth discussion on the signal and SNR in MRSFG was performed. We showed experimentally, with "m" total internal reflections in a Dove prism, MRSFG signal is ∼m times that of conventional SFG; SNR of the SFG signal-to-background is improved by a factor of >m(1/2) and vibrational signals. Surface molecular structures of adsorbed ethanol molecules, polymer films, and a lipid monolayer were characterized using both MRSFG and conventional SFG. Molecular orientation information on lipid molecules with a 9% composition in a mixed monolayer was measured using MRSFG, which showed a good agreement with that derived from 100% lipid surface coverage using conventional SFG. MRSFG can both improve the spectral quality and detection limit of SFG spectroscopy and is expected to have important applications in surface science for studying structures of molecules with a low surface coverage or less ordered molecular moieties. PMID:26176565

  14. Matrix isolation study of the formation of methanol cluster structures in the spectral region of C-O and O-H stretch vibrations

    NASA Astrophysics Data System (ADS)

    Doroshenko, I. Yu.

    2011-07-01

    Infrared absorption spectra of methyl alcohol isolated in an argon matrix are recorded experimentally. The transformation of the structure of the spectral bands with rising matrix temperature is analyzed in the spectral region of the C-O and O-H stretch deformation vibrations (1000-1100 and 3000-3800 cm-1). The experimental data are interpreted using quantum-chemical modelling of an optimal spatial structure and of the vibrational spectra of different nano-sized methyl alcohol clusters. The structure of the clusters changes gradually as the temperature of the argon matrix is raised from 10 to 50 K.

  15. Vibrating Frequency Thresholds in Mice and Rats: Implications for the Effects of Vibrations on Animal Health.

    PubMed

    Rabey, Karyne N; Li, Yao; Norton, John N; Reynolds, Randall P; Schmitt, Daniel

    2015-08-01

    Vibrations in research facilities can cause complex animal behavioral and physiological responses that can affect animal health and research outcomes. The goal of this study was to determine the range of frequency values, where animals are unable to attenuate vibrations, and therefore may be most susceptible to their effects. Anesthetized and euthanized adult rats and mice were exposed to vibration frequencies over a wide range (0-600 Hz) and at a constant magnitude of 0.3 m/s(2). Euthanized animals were additionally exposed to vibrations at an acceleration of 1 m/s(2). The data showed that at most frequencies rodents were able to attenuate vibration magnitudes, with values for the back-mounted accelerometer being substantially less than that of the table. At frequencies of 41-60 Hz mice did not attenuate vibration magnitude, but instead the magnitude of the table and animal were equal or amplified. Rats experienced the same pattern of non-attenuation between 31 and 50 Hz. Once euthanized, the mice vibrated at a slightly more elevated frequency (up to 100 Hz). Based on these results, it may be prudent that in laboratory settings, vibrations in the ranges reported here should be accounted for as possible contributors to animal stress and/or biomechanical changes. PMID:25533769

  16. Complete characterization of molecular vibration using frequency resolved gating.

    PubMed

    Xu, Xiaoji G; Konorov, Stanislav O; Zhdanovich, Sergey; Hepburn, John W; Milner, Valery

    2007-03-01

    The authors propose a new approach to vibration spectroscopy based on the coherent anti-Stokes Raman scattering of broadband ultrashort laser pulses. The proposed method reveals both the amplitude and the phase of molecular vibrations by utilizing the cross-correlation frequency resolved optical gating (XFROG) technique. The spectrum of the anti-Stokes pulse is measured as a function of the time delay between the laser-induced molecular vibrations and a well characterized broadband femtosecond probe pulse. The iterative XFROG algorithm provides a simultaneous complete characterization of molecular vibrations both in frequency and time domains with high resolution. They demonstrate experimentally the feasibility of the proposed method and show one of its potential applications in disentangling the time behavior of a mixture of vibrationally excited molecules. The technique of femtosecond pulse shaping is used for further improvement of accuracy and stability against noise.

  17. Experimental and theoretical study of absorption spectrum of the (CH3)2CO···HF complex. Influence of anharmonic interactions on the frequency and intensity of the C=O and H-F stretching bands.

    PubMed

    Bulychev, V P; Svishcheva, E A; Tokhadze, K G

    2014-01-01

    IR absorption spectra of mixtures (CH3)2CO/HF and free (CH3)2CO molecules are recorded in the region of 4000-900 cm(-1) with a Bruker IFS-125 HR vacuum Fourier spectrometer at room temperature with a resolution up to 0.02 cm(-1). Spectral characteristics of the 2ν(C=O) overtone band of free acetone are reliably measured. The ν1(HF) and ν(C=O) absorption bands of the (CH3)2CO···HF complex are obtained by subtracting the absorption bands of free HF and acetone and absorption lines of atmospheric water from the experimental spectrum of mixtures. The experimental data are compared with theoretical results obtained from variational solutions of 1D-4D vibrational Schrödinger equations. The anharmonic potential energy and dipole moment surfaces used in the calculations were computed in the MP2/6-311++G(2d,2p) approximation with corrections for the basis set superposition error. Comparison of the data derived from solutions for different combinations of vibrational degrees of freedom shows that taking the inter-mode anharmonic interactions into account has different effects on the transition frequencies and intensities. Particular attention has been given to elucidation of the influence of anharmonic coupling of the H-F and C=O stretches with the low-frequency intermolecular modes on their frequencies and intensities and the strength of resonance between the fundamental H-F and the first overtone C=O transitions.

  18. Experimental and theoretical study of absorption spectrum of the (CH3)2CO···HF complex. Influence of anharmonic interactions on the frequency and intensity of the C=O and H-F stretching bands.

    PubMed

    Bulychev, V P; Svishcheva, E A; Tokhadze, K G

    2014-01-01

    IR absorption spectra of mixtures (CH3)2CO/HF and free (CH3)2CO molecules are recorded in the region of 4000-900 cm(-1) with a Bruker IFS-125 HR vacuum Fourier spectrometer at room temperature with a resolution up to 0.02 cm(-1). Spectral characteristics of the 2ν(C=O) overtone band of free acetone are reliably measured. The ν1(HF) and ν(C=O) absorption bands of the (CH3)2CO···HF complex are obtained by subtracting the absorption bands of free HF and acetone and absorption lines of atmospheric water from the experimental spectrum of mixtures. The experimental data are compared with theoretical results obtained from variational solutions of 1D-4D vibrational Schrödinger equations. The anharmonic potential energy and dipole moment surfaces used in the calculations were computed in the MP2/6-311++G(2d,2p) approximation with corrections for the basis set superposition error. Comparison of the data derived from solutions for different combinations of vibrational degrees of freedom shows that taking the inter-mode anharmonic interactions into account has different effects on the transition frequencies and intensities. Particular attention has been given to elucidation of the influence of anharmonic coupling of the H-F and C=O stretches with the low-frequency intermolecular modes on their frequencies and intensities and the strength of resonance between the fundamental H-F and the first overtone C=O transitions. PMID:24128921

  19. Direct observation of the cyclic dimer in liquid acetic acid by probing the C=O vibration with ultrafast coherent Raman spectroscopy.

    PubMed

    Lütgens, Matthias; Friedriszik, Frank; Lochbrunner, Stefan

    2014-09-01

    We present a comparison of spontaneous Raman and ultrafast coherent anti-Stokes Raman scattering (CARS) spectra of the C=O vibration of liquid acetic acid. The former technique cannot clearly reveal the number of contributions in the spectrum. However, the additional time and spectrally resolved CARS experiment supports strictly the existence of four modes, which proves the coexistence of more than one H-bonded configuration in liquid acetic acid. A comparably slowly dephasing mode which is obscured by a broad band in the linear Raman spectrum is assigned to the cyclic dimer and can be observed freed from all other contributions by ultrafast CARS.

  20. Capacitance-Based Frequency Adjustment of Micro Piezoelectric Vibration Generator

    PubMed Central

    Mao, Xinhua; He, Qing; Li, Hong; Chu, Dongliang

    2014-01-01

    Micro piezoelectric vibration generator has a wide application in the field of microelectronics. Its natural frequency is unchanged after being manufactured. However, resonance cannot occur when the natural frequencies of a piezoelectric generator and the source of vibration frequency are not consistent. Output voltage of the piezoelectric generator will sharply decline. It cannot normally supply power for electronic devices. In order to make the natural frequency of the generator approach the frequency of vibration source, the capacitance FM technology is adopted in this paper. Different capacitance FM schemes are designed by different locations of the adjustment layer. The corresponding capacitance FM models have been established. Characteristic and effect of the capacitance FM have been simulated by the FM model. Experimental results show that the natural frequency of the generator could vary from 46.5 Hz to 42.4 Hz when the bypass capacitance value increases from 0 nF to 30 nF. The natural frequency of a piezoelectric vibration generator could be continuously adjusted by this method. PMID:25133237

  1. Capacitance-based frequency adjustment of micro piezoelectric vibration generator.

    PubMed

    Mao, Xinhua; He, Qing; Li, Hong; Chu, Dongliang

    2014-01-01

    Micro piezoelectric vibration generator has a wide application in the field of microelectronics. Its natural frequency is unchanged after being manufactured. However, resonance cannot occur when the natural frequencies of a piezoelectric generator and the source of vibration frequency are not consistent. Output voltage of the piezoelectric generator will sharply decline. It cannot normally supply power for electronic devices. In order to make the natural frequency of the generator approach the frequency of vibration source, the capacitance FM technology is adopted in this paper. Different capacitance FM schemes are designed by different locations of the adjustment layer. The corresponding capacitance FM models have been established. Characteristic and effect of the capacitance FM have been simulated by the FM model. Experimental results show that the natural frequency of the generator could vary from 46.5 Hz to 42.4 Hz when the bypass capacitance value increases from 0 nF to 30 nF. The natural frequency of a piezoelectric vibration generator could be continuously adjusted by this method.

  2. Electrostatic frequency shifts in amide I vibrational spectra: Direct parameterization against experiment

    NASA Astrophysics Data System (ADS)

    Reppert, Mike; Tokmakoff, Andrei

    2013-04-01

    The interpretation of protein amide I infrared spectra has been greatly assisted by the observation that the vibrational frequency of a peptide unit reports on its local electrostatic environment. However, the interpretation of spectra remains largely qualitative due to a lack of direct quantitative connections between computational models and experimental data. Here, we present an empirical parameterization of an electrostatic amide I frequency map derived from the infrared absorption spectra of 28 dipeptides. The observed frequency shifts are analyzed in terms of the local electrostatic potential, field, and field gradient, evaluated at sites near the amide bond in molecular dynamics simulations. We find that the frequency shifts observed in experiment correlate very well with the electric field in the direction of the C=O bond evaluated at the position of the amide oxygen atom. A linear best-fit mapping between observed frequencies and electric field yield sample standard deviations of 2.8 and 3.7 cm-1 for the CHARMM27 and OPLS-AA force fields, respectively, and maximum deviations (within our data set) of 9 cm-1. These results are discussed in the broader context of amide I vibrational models and the effort to produce quantitative agreement between simulated and experimental absorption spectra.

  3. An innovative MRE absorber with double natural frequencies for wide frequency bandwidth vibration absorption

    NASA Astrophysics Data System (ADS)

    Sun, Shuaishuai; Yang, Jian; Li, Weihua; Deng, Huaxia; Du, Haiping; Alici, Gursel; Yan, Tianhong

    2016-05-01

    A new design of adaptive tuned vibration absorber was proposed in this study for vibration reduction. The innovation of the new absorber is the adoption of the eccentric mass on the top of the multilayered magnetorheological elastomer (MRE) structure so that this proposed absorber has two vibration modes: one in the torsional direction and the other in translational direction. This property enables the absorber to expand its effective bandwidth and to be more capable of reducing the vibrations especially dealing with those vibrations with multi-frequencies. The innovative MRE absorber was designed and tested on a horizontal vibration table. The test results illustrate that the MRE absorber realized double natural frequencies, both of which are controllable. Inertia’s influence on the dynamic behavior of the absorber is also investigated in order to guide the design of the innovative MRE absorber. Additionally, the experimentally obtained natural frequencies coincide with the theoretical data, which sufficiently verifies the feasibility of this new design. The last part in terms of the vibration absorption ability also proves that both of these two natural frequencies play a great role in absorbing vibration energy.

  4. Enhanced shock and vibration isolator for the attenuation of low-frequency vibration and high-frequency pyroshock loads

    NASA Astrophysics Data System (ADS)

    Han, Jae-Hung; Youn, Se-Hyun; Jeong, Ho-Kyung; Jang, Young-Soon

    2011-11-01

    Launch vehicles, satellites and aircrafts often experience harsh vibration and pyroshock loads during the flight including maneuvering and separation events, which may cause the malfunction of equipped electronic devices. Furthermore, this minor malfunction can generate catastrophic failure of the whole mission. To prevent malfunction of the electronic devices from severe shock and vibration loads, elastomeric isolators are commonly applied between the electronic device and the equipment bay structure in the aerospace fields. However, this rubber type elastomeric material is vulnerable to the low-frequency vibration load which involves large amount of displacement due to its low stiffness. Recently, the present authors proposed new type of isolator, called as pseudoelastic hybrid mesh isolator. This talk introduces the key features of this new pseudoelastic hybrid mesh isolator which shows better isolation performance throughout all frequency range than conventional isolators.

  5. Enhanced shock and vibration isolator for the attenuation of low-frequency vibration and high-frequency pyroshock loads

    NASA Astrophysics Data System (ADS)

    Han, Jae-Hung; Youn, Se-Hyun; Jeong, Ho-Kyung; Jang, Young-Soon

    2012-04-01

    Launch vehicles, satellites and aircrafts often experience harsh vibration and pyroshock loads during the flight including maneuvering and separation events, which may cause the malfunction of equipped electronic devices. Furthermore, this minor malfunction can generate catastrophic failure of the whole mission. To prevent malfunction of the electronic devices from severe shock and vibration loads, elastomeric isolators are commonly applied between the electronic device and the equipment bay structure in the aerospace fields. However, this rubber type elastomeric material is vulnerable to the low-frequency vibration load which involves large amount of displacement due to its low stiffness. Recently, the present authors proposed new type of isolator, called as pseudoelastic hybrid mesh isolator. This talk introduces the key features of this new pseudoelastic hybrid mesh isolator which shows better isolation performance throughout all frequency range than conventional isolators.

  6. Low-frequency vibration environment for five Shuttle missions

    NASA Astrophysics Data System (ADS)

    Baugher, George R.; Martin, Gary L.; Delombard, Richard

    1993-03-01

    The Microgravity Science and Applications Division's (MSAD) program to record and analyze the Shuttle's vibration environment is reviewed. This program provides microgravity science investigators with time and frequency analyses of the acceleration environment during their experiments' operation. Information is also provided for future investigators on the expected Shuttle vibration environment. As background, the two major elements of the program are discussed, the Space Acceleration Measurement System (SAMS) and the Acceleration Characterization and Analysis Project (ACAP). A comparison of the acceleration measurements from five Shuttle missions is discussed.

  7. Low Frequency Vibration Energy Harvesting using Diamagnetically Stabilized Magnet Levitation

    NASA Astrophysics Data System (ADS)

    Palagummi, Sri Vikram

    Over the last decade, vibration-based energy harvesting has provided a technology push on the feasibility of self-powered portable small electronic devices and wireless sensor nodes. Vibration energy harvesters in general transduce energy by damping out the environmentally induced relative emotion through either a cantilever beam or an equivalent suspension mechanism with one of the transduction mechanisms, like, piezoelectric, electrostatic, electromagnetic or magnetostrictive. Two major challenges face the present harvesters in literature, one, they suffer from the unavoidable mechanical damping due to internal friction present in the systems, second, they cannot operate efficiently in the low frequency range (< 10 Hz), when most of the ambient vibrational energy is in this low frequency broadband range. Passive and friction free diamagnetically stabilized magnet levitation mechanisms which can work efficiently as a vibration energy harvester in the low frequency range are discussed in this work. First, a mono-stable vertical diamagnetic levitation (VDL) based vibration energy harvester (VEH) is discussed. The harvester consists of a lifting magnet (LM), a floating magnet (FM) and two diamagnetic plates (DPs). The LM balances out the weight of the FM and stability is brought about by the repulsive effect of the DPs, made of pyrolytic graphite. Two thick cylindrical coils, placed in grooves which are engraved in the DPs, are used to convert the mechanical energy into electrical energy. Experimental frequency response of the system is validated by the theoretical analysis which showed that the VEH works in a low frequency range but sufficient levitation gap was not achieved and the frequency response characteristic of the system was effectively linear. To overcome these challenges, the influence of the geometry of the FM, the LM, and the DP were parametrically studied to assess their effects on the levitation gap, size of the system and the natural frequency. For

  8. High frequency vibration analysis by the complex envelope vectorization.

    PubMed

    Giannini, O; Carcaterra, A; Sestieri, A

    2007-06-01

    The complex envelope displacement analysis (CEDA) is a procedure to solve high frequency vibration and vibro-acoustic problems, providing the envelope of the physical solution. CEDA is based on a variable transformation mapping the high frequency oscillations into signals of low frequency content and has been successfully applied to one-dimensional systems. However, the extension to plates and vibro-acoustic fields met serious difficulties so that a general revision of the theory was carried out, leading finally to a new method, the complex envelope vectorization (CEV). In this paper the CEV method is described, underlying merits and limits of the procedure, and a set of applications to vibration and vibro-acoustic problems of increasing complexity are presented.

  9. Effects of broad frequency vibration on cultured osteoblasts

    NASA Technical Reports Server (NTRS)

    Tanaka, Shigeo M.; Li, Jiliang; Duncan, Randall L.; Yokota, Hiroki; Burr, David B.; Turner, Charles H.

    2003-01-01

    Bone is subjected in vivo to both high amplitude, low frequency strain, incurred by locomotion, and to low amplitude, broad frequency strain. The biological effects of low amplitude, broad frequency strain are poorly understood. To evaluate the effects of low amplitude strains ranging in frequency from 0 to 50 Hz on osteoblastic function, we seeded MC3T3-E1 cells into collagen gels and applied the following loading protocols for 3 min per day for either 3 or 7 days: (1) sinusoidal strain at 3 Hz, with 0-3000 microstrain peak-to-peak followed by 0.33 s resting time, (2) "broad frequency vibration" of low amplitude strain (standard deviation of 300 microstrain) including frequency components from 0 to 50 Hz, and (3) sinusoidal strain combined with broad frequency vibration (S + V). The cells were harvested on day 4 or 8. We found that the S + V stimulation significantly repressed cell proliferation by day 8. Osteocalcin mRNA was up-regulated 2.6-fold after 7 days of S + V stimulation, and MMP-9 mRNA was elevated 1.3-fold after 3 days of vibration alone. Sinusoidal stimulation alone did not affect the cell responses. No differences due to loading were observed in alkaline phosphatase activity and in mRNA levels of type I collagen, osteopontin, connexin 43, MMPs-1A, -3, -13. These results suggest that osteoblasts are more sensitive to low amplitude, broad frequency strain, and this kind of strain could sensitize osteoblasts to high amplitude, low frequency strain. This suggestion implies a potential contribution of stochastic resonance to the mechanical sensitivity of osteoblasts. Copyright 2002 Elsevier Science Ltd.

  10. Frequency identification of vibration signals using video camera image data.

    PubMed

    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

  11. Two-dimensional optical coherence vibration tomography for low-frequency vibration measurement and response-only modal analysis

    NASA Astrophysics Data System (ADS)

    Zhong, Jianfeng; Zhong, Shuncong; Zhang, Qiukun

    2016-10-01

    A high-speed camera-based two-dimensional optical coherence vibration tomography (2DOCVT) system with a subnanometre displacement resolution was developed and employed for low-frequency vibration measurement and modal analysis. Experimental results demonstrated the ability of low-frequency absolute displacement measurement of structural line vibrations without scanning. Three-dimensional (3D) surface displacement of a vibrating structure could also be obtained using the developed 2DOCVT by scanning the structure. The scanning 2DOCVT system acted like a 3D optical coherence vibration tomography system. The developed 2DOCVT system could capture structural modal parameters without vibration excitation input information, and therefore, it is a response-only method. The 2DOCVT could be recommended in the application of low-frequency vibration measurement and modal analysis of beam and plate structures, especially when the vibration amplitude is at nanometre or micrometre scale.

  12. Vibration frequency measurement using a local multithreshold technique.

    PubMed

    Ferrer, Belen; Espinosa, Julian; Roig, Ana B; Perez, J; Mas, D

    2013-11-01

    In this paper, we demonstrate the use of a video camera for measuring the frequency of small-amplitude vibration movements. The method is based on image acquisition and multilevel thresholding and it only requires a video camera with high enough acquisition rate, not being necessary the use of targets or auxiliary laser beams. Our proposal is accurate and robust. We demonstrate the technique with a pocket camera recording low-resolution videos with AVI-JPEG compression and measuring different objects that vibrate in parallel or perpendicular direction to the optical sensor. Despite the low resolution and the noise, we are able to measure the main vibration modes of a tuning fork, a loudspeaker and a bridge. Results are successfully compared with design parameters and measurements with alternative devices.

  13. Peroxyacetyl radical: Electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state

    SciTech Connect

    Copan, Andreas V.; Wiens, Avery E.; Nowara, Ewa M.; Schaefer, Henry F.; Agarwal, Jay

    2015-02-07

    Peroxyacetyl radical [CH{sub 3}C(O)O{sub 2}] is among the most abundant peroxy radicals in the atmosphere and is involved in OH-radical recycling along with peroxyacetyl nitrate formation. Herein, the ground (X{sup ~}) and first (A{sup ~}) excited state surfaces of cis and trans peroxyacetyl radical are characterized using high-level ab initio methods. Geometries, anharmonic vibrational frequencies, and adiabatic excitation energies extrapolated to the complete basis-set limit are reported from computations with coupled-cluster theory. Excitation of the trans conformer is found to induce a symmetry-breaking conformational change due to second-order Jahn-Teller interactions with higher-lying excited states. Additional benchmark computations are provided to aid future theoretical work on peroxy radicals.

  14. Multiple vibration displacements at multiple vibration frequencies stress impact on human femur computational analysis.

    PubMed

    Ezenwa, Bertram; Yeoh, Han Teik

    2011-01-01

    Whole-body vibration training using single-frequency methods has been reported to improve bone mineral density. However, the intensities can exceed safe levels and have drawn unfavorable comments from subjects. In a previous article, whole-body vibration training using multiple vibration displacements at multiple vibration frequencies (MVDMVF) was reported. This article presents the computational simulation evaluation of stress dispersion on a femur with and without the MVDMVF input. A model of bone femur was developed from a computed tomography image of the lower limb with Mimics software from Materialise (Plymouth, Michigan). We analyzed the mesh model in COMSOL Multiphysics (COMSOL, Inc; Burlington, Massachusetts) with and without MVDMVF input, with constraints and load applied to the femur model. We compared the results with published joint stresses during walking, jogging, and stair-climbing and descending and with standard vibration exposure limits. Results showed stress levels on the femur are significantly higher with MVDMVF input than without. The stress levels were within the published levels during walking and stair-climbing and descending but below the stress levels during jogging. Our computational results demonstrate that MVDMVF generates stress level equivalent to the level during walking and stair-climbing. This evidence suggests that MVDMVF is safe for prolonged use in subjects with osteoporosis who ambulate independently. PMID:21480091

  15. A Sub-Hertz, Low-Frequency Vibration Isolation Platform

    NASA Technical Reports Server (NTRS)

    Ortiz, Gerardo, G.; Farr, William H.; Sannibale, Virginio

    2011-01-01

    One of the major technical problems deep-space optical communication (DSOC) systems need to solve is the isolation of the optical terminal from vibrations produced by the spacecraft navigational control system and by the moving parts of onboard instruments. Even under these vibration perturbations, the DSOC transceivers (telescopes) need to be pointed l000 fs of times more accurately than an RF communication system (parabolic antennas). Mechanical resonators have been extensively used to provide vibration isolation for groundbased, airborne, and spaceborne payloads. The effectiveness of these isolation systems is determined mainly by the ability of designing a mechanical oscillator with the lowest possible resonant frequency. The Low-Frequency Vibration Isolation Platform (LFVIP), developed during this effort, aims to reduce the resonant frequency of the mechanical oscillators into the sub-Hertz region in order to maximize the passive isolation afforded by the 40 dB/decade roll-off response of the resonator. The LFVIP also provides tip/tilt functionality for acquisition and tracking of a beacon signal. An active control system is used for platform positioning and for dampening of the mechanical oscillator. The basic idea in the design of the isolation platform is to use a passive isolation strut with an approximately equal to 100-mHz resonance frequency. This will extend the isolation range to lower frequencies. The harmonic oscillator is a second-order lowpass filter for mechanical disturbances. The resonance quality depends on the dissipation mechanisms, which are mainly hysteretic because of the low resonant frequency and the absence of any viscous medium. The LFVIP system is configured using the well-established Stewart Platform, which consists of a top platform connected to a base with six extensible struts (see figure). The struts are attached to the base and to the platform via universal joints, which permit the extension and contraction of the struts. The

  16. Self-mixing vibration measurement using emission frequency sinusoidal modulation

    NASA Astrophysics Data System (ADS)

    Tao, Yufeng; Wang, Ming; Guo, Dongmei; Hao, Hui; Liu, Qiang

    2015-04-01

    In this paper, a simplified phase demodulation scheme is applied to recover vibration trail on a laser self-mixing interferometer for noncontact vibration measurement. The emission of semiconductor laser diode is modulated by injecting sinusoidal wave, and corresponding interference signal is a quasi-sinusoid wave. The vibration mathematical model for semiconductor laser diode is theoretically educed from basic self-mixing theory, the variation of target is converted into phase information. The simulation of demodulation algorithm and standard deviation are presented and the reconstructed waveform displays a desirable consistence with various moving trails. Following the principle, a minimum experimental system is established and position variation of the target mirror driven by voltage signal is translated into phase shifts, feedback is controlled at weak level during experiment, Fourier transform is implemented to analyze phase information. The comparisons of both amplitude and velocity with a Germany Doppler vibrometer are performed to testify vibration model, the error of proposed demodulation method is less than 30 nm and achieve a high accuracy in vibration frequency. The experimental results indicate the traditional phase technology can be applied on complex optical power signal after adaption providing a feasible application prospects in industrial and scientific situation with an inexpensive semiconductor laser.

  17. Anharmonic vibrational frequencies and vibrationally averaged structures and nuclear magnetic resonance parameters of FHF-.

    PubMed

    Hirata, So; Yagi, Kiyoshi; Perera, S Ajith; Yamazaki, Shiori; Hirao, Kimihiko

    2008-06-01

    The anharmonic vibrational frequencies of FHF(-) were computed by the vibrational self-consistent-field, configuration-interaction, and second-order perturbation methods with a multiresolution composite potential energy surface generated by the electronic coupled-cluster method with various basis sets. Anharmonic vibrational averaging was performed for the bond length and nuclear magnetic resonance indirect spin-spin coupling constants, where the latter computed by the equation-of-motion coupled-cluster method. The calculations placed the vibrational frequencies at 580 (nu(1)), 1292 (nu(2)), 1313 (nu(3)), 1837 (nu(1) + nu(3)), and 1864 cm(-1) (nu(1) + nu(2)), the zero-point H-F bond length (r(0)) at 1.1539 A, the zero-point one-bond spin-spin coupling constant [(1)J(0)(HF)] at 124 Hz, and the bond dissociation energy (D(0)) at 43.3 kcal/mol. They agreed excellently with the corresponding experimental values: nu(1) = 583 cm(-1), nu(2) = 1286 cm(-1), nu(3) = 1331 cm(-1), nu(1) + nu(3) = 1849 cm(-1), nu(1) + nu(2) = 1858 cm(-1), r(0) = 1.1522 A, (1)J(0)(HF) = 124+/-3 Hz, and D(0) = 44.4+/-1.6 kcal/mol. The vibrationally averaged bond lengths matched closely the experimental values of five excited vibrational states, furnishing a highly dependable basis for correct band assignments. An adiabatic separation of high- (nu(3)) and low-frequency (nu(1)) stretching modes was examined and found to explain semiquantitatively the appearance of a nu(1) progression on nu(3). Our calculations predicted a value of 186 Hz for experimentally inaccessible (2)J(0)(FF).

  18. FT-IR Spectra Of The C=O And C-H Stretching Vibration Of Lauric Acid

    NASA Astrophysics Data System (ADS)

    Shifu, Weng; Jinguang, Wu; Guangxian, Xu

    1989-12-01

    FT-IR spectra of lauric acid in different media were examined. In very dilute solution of lauric acid in CC14, the two bands at 1711 and 1760 cm-1 the region 1650 to 1800 cm-1 were observed for the C=0 stretching modes of dimer and monomer of lauric acid, respectively. In n-butanol KBr pellet and fluorinated hydrocarbon media, the three bands at 1712, 1701 and 1687 cm-1 after deconvolution and curve analysis for the C=0 stretching mode can be observed. In the region of C-H stretching vibration, the wavenumber shifts of the CH2 symmetric and antisymmetric stretching bands of lauric acid in different media show that the packings of acyl chains of lauric acid in different media are not the same.

  19. Time frequency analyses of vibrations of wind turbine towers

    NASA Astrophysics Data System (ADS)

    Chiang, Chih-Hung; Huang, Chi-Luen; Hsu, Keng-Tseng; Cheng, Chia-Chi; Yu, Chih-Peng; Lai, Jiunnren

    2015-04-01

    Transient vibrations of the tower supporting a horizontal-axis wind turbine were recorded using a microwave interferometer. Variations in dominant frequencies have been reported in the previous study. Signal analyses aiming to uncouple different frequency components were performed using reassigned spectrogram, a time-frequency representation based on time-corrected short time Fourier transform. Optimal resolutions in both time and frequency domains were first investigated using synthetic signals. The goal was to seek out the favorable combinations of window size and overlapping portions of adjacent windows for a data sequence at a given sampling rate. The dominant frequency found in reassigned spectrogram agrees with that obtained using Fourier spectrum of the same transient measurements of the wind turbine tower under investigation.

  20. Black phosphorus nanoelectromechanical resonators vibrating at very high frequencies.

    PubMed

    Wang, Zenghui; Jia, Hao; Zheng, Xuqian; Yang, Rui; Wang, Zefang; Ye, G J; Chen, X H; Shan, Jie; Feng, Philip X-L

    2015-01-21

    We report on the experimental demonstration of a new type of nanoelectromechanical resonator based on black phosphorus crystals. Facilitated by a highly efficient dry transfer technique, crystalline black phosphorus flakes are harnessed to enable drumhead resonators vibrating at high and very high frequencies (HF and VHF bands, up to ∼100 MHz). We investigate the resonant vibrational responses from the black phosphorus crystals by devising both electrical and optical excitation schemes, in addition to measuring the undriven thermomechanical motions in these suspended nanostructures. Flakes with thicknesses from ∼200 nm down to ∼20 nm clearly exhibit elastic characteristics transitioning from the plate to the membrane regime. Both frequency- and time-domain measurements of the nanomechanical resonances show that very thin black phosphorus crystals hold interesting potential for moveable and vibratory devices and for semiconductor transducers where high-speed mechanical motions could be coupled to the attractive electronic and optoelectronic properties of black phosphorus.

  1. Black phosphorus nanoelectromechanical resonators vibrating at very high frequencies.

    PubMed

    Wang, Zenghui; Jia, Hao; Zheng, Xuqian; Yang, Rui; Wang, Zefang; Ye, G J; Chen, X H; Shan, Jie; Feng, Philip X-L

    2015-01-21

    We report on the experimental demonstration of a new type of nanoelectromechanical resonator based on black phosphorus crystals. Facilitated by a highly efficient dry transfer technique, crystalline black phosphorus flakes are harnessed to enable drumhead resonators vibrating at high and very high frequencies (HF and VHF bands, up to ∼100 MHz). We investigate the resonant vibrational responses from the black phosphorus crystals by devising both electrical and optical excitation schemes, in addition to measuring the undriven thermomechanical motions in these suspended nanostructures. Flakes with thicknesses from ∼200 nm down to ∼20 nm clearly exhibit elastic characteristics transitioning from the plate to the membrane regime. Both frequency- and time-domain measurements of the nanomechanical resonances show that very thin black phosphorus crystals hold interesting potential for moveable and vibratory devices and for semiconductor transducers where high-speed mechanical motions could be coupled to the attractive electronic and optoelectronic properties of black phosphorus. PMID:25385657

  2. Configurations of high-frequency ultrasonics complex vibration systems for packaging in microelectronics.

    PubMed

    Tsujino, Jiromaru; Harada, Yoshiki; Ihara, Shigeru; Kasahara, Kohei; Shimizu, Masanori; Ueoka, Tetsugi

    2004-04-01

    Ultrasonic high-frequency complex vibrations are effective for various ultrasonic high-power applications. Three types of ultrasonic complex vibration system with a welding tip vibrating elliptical to circular locus for packaging in microelectronics were studied. The complex vibration sources are using (1) a longitudinal-torsional vibration converter with diagonal slits that is driven only by a longitudinal vibration source, (2) a complex transverse vibration rod with several stepped parts that is driven by two longitudinal vibration source crossed at a right angle and (3) a longitudinal vibration circular disk and three longitudinal transducers that are installed at the circumference of the disk.

  3. Simple posterior frequency correction for vibrational spectra from molecular dynamics

    NASA Astrophysics Data System (ADS)

    Tikhonov, Denis S.

    2016-05-01

    Vibrational spectra computed from molecular dynamics simulations with large integration time steps suffer from nonphysical frequency shifts of signals [M. Praprotnik and D. Janežič, J. Chem. Phys. 122, 174103 (2005)]. A simple posterior correction technique was developed for compensation of this behavior. It performs through replacement of abscissa in the calculated spectra using following formula: ν corrected = /√{ 2 ṡ (" separators=" 1 - cos ( 2 π ṡ Δ t ṡ ν initial ) ) } 2 π ṡ Δ t , where ν are initial and corrected frequencies and Δt is the MD simulation time step. Applicability of this method was tested on gaseous infrared spectra of hydrogen fluoride and formic acid.

  4. Calculation of mechanical vibration frequencies of stiffened superconducting cavities

    SciTech Connect

    Black, S.J.; Spalek, G.

    1992-09-01

    We calculated the frequencies of transverse and longitudinal mechanical-vibration modes of the HEPL- modified, CERN/DESY four-cell superconducting cavity, using finite-element techniques. We compared the results of these calculations, including the stiffening of the cavity with rods, with mode frequencies measured at HEPL. The correlation between data was significant. The same techniques were also used to design and optimize the stiffening scheme for the seven-cell 805-MHz superconducting cavity being developed at Los Alamos. In this report, we describe the final stiffening scheme and the results of our calculations.

  5. Calculation of mechanical vibration frequencies of stiffened superconducting cavities

    SciTech Connect

    Black, S.J.; Spalek, G.

    1992-01-01

    We calculated the frequencies of transverse and longitudinal mechanical-vibration modes of the HEPL- modified, CERN/DESY four-cell superconducting cavity, using finite-element techniques. We compared the results of these calculations, including the stiffening of the cavity with rods, with mode frequencies measured at HEPL. The correlation between data was significant. The same techniques were also used to design and optimize the stiffening scheme for the seven-cell 805-MHz superconducting cavity being developed at Los Alamos. In this report, we describe the final stiffening scheme and the results of our calculations.

  6. Low-frequency meandering piezoelectric vibration energy harvester.

    PubMed

    Berdy, David F; Srisungsitthisunti, Pornsak; Jung, Byunghoo; Xu, Xianfan; Rhoads, Jeffrey F; Peroulis, Dimitrios

    2012-05-01

    The design, fabrication, and characterization of a novel low-frequency meandering piezoelectric vibration energy harvester is presented. The energy harvester is designed for sensor node applications where the node targets a width-to-length aspect ratio close to 1:1 while simultaneously achieving a low resonant frequency. The measured power output and normalized power density are 118 μW and 5.02 μW/mm(3)/g(2), respectively, when excited by an acceleration magnitude of 0.2 g at 49.7 Hz. The energy harvester consists of a laser-machined meandering PZT bimorph. Two methods, strain-matched electrode (SME) and strain-matched polarization (SMP), are utilized to mitigate the voltage cancellation caused by having both positive and negative strains in the piezoelectric layer during operation at the meander's first resonant frequency. We have performed finite element analysis and experimentally demonstrated a prototype harvester with a footprint of 27 x 23 mm and a height of 6.5 mm including the tip mass. The device achieves a low resonant frequency while maintaining a form factor suitable for sensor node applications. The meandering design enables energy harvesters to harvest energy from vibration sources with frequencies less than 100 Hz within a compact footprint.

  7. Modeling low frequency vibrational modes of large biomolecules

    NASA Astrophysics Data System (ADS)

    Sankey, Otto; Dykeman, Eric

    2008-03-01

    Mechanical oscillations of proteins in their native state are relevant to understanding the flexibility of the protein assembly, the binding of substrates, the mechanical action involved in enzymatic activity, and the vibrational response to light scattering. Often, only the low frequency modes are of interest and coarse grained methods or other approximations are used due to the large size of the dynamical matrix. We introduce a computational approach, which exploits the methodology from electronic structure Order N methods, to find the vibrational modes below some frequency threshold (analogous to a Fermi-level in electronic structure theory). The approach allows systems to be described in atomistic detail. We use a generalized Born force field to model the interactions. Examples of normal modes for icosahedral viruses (e.g. satellite tobacco necrosis virus), tubular viruses (e.g. M13), and enzymes (e.g. lysozyme, HIV-protease, alpha-lytic protease) will be discussed. This effort is motivated by recent experimental work to produce high amplitude vibrations of viruses from impulsive stimulated Raman scattering.

  8. Reliable vibrational wavenumbers for C=O and N-H stretchings of isolated and hydrogen-bonded nucleic acid bases.

    PubMed

    Fornaro, Teresa; Biczysko, Malgorzata; Bloino, Julien; Barone, Vincenzo

    2016-03-28

    The accurate prediction of vibrational wavenumbers for functional groups involved in hydrogen-bonded bridges remains an important challenge for computational spectroscopy. For the specific case of the C=O and N-H stretching modes of nucleobases and their oligomers, the paucity of experimental reference values needs to be compensated by reliable computational data, which require the use of approaches going beyond the standard harmonic oscillator model. Test computations performed for model systems (formamide, acetamide and their cyclic homodimers) in the framework of the second order vibrational perturbation theory (VPT2) confirmed that anharmonic corrections can be safely computed by global hybrid (GHF) or double hybrid (DHF) functionals, whereas the harmonic part is particularly challenging. As a matter of fact, GHFs perform quite poorly and even DHFs, while fully satisfactory for C=O stretchings, face unexpected difficulties when dealing with N-H stretchings. On these grounds, a linear regression for N-H stretchings has been obtained and validated for the heterodimers formed by 4-aminopyrimidine with 6-methyl-4-pyrimidinone (4APM-M4PMN) and by uracil with water. In view of the good performance of this computational model, we have built a training set of B2PLYP-D3/maug-cc-pVTZ harmonic wavenumbers (including linear regression scaling for N-H) for six-different uracil dimers and a validation set including 4APM-M4PMN, one of the most stable hydrogen-bonded adenine homodimers, as well as the adenine-uracil, adenine-thymine, guanine-cytosine and adenine-4-thiouracil heterodimers. Because of the unfavourable scaling of DHF harmonic wavenumbers with the dimensions of the investigated systems, we have optimized a linear regression of B3LYP-D3/N07D harmonic wavenumbers for the training set, which has been next checked against the validation set. This relatively cheap model, which shows very good agreement with experimental data (average errors of about 10 cm(-1)), paves

  9. Long-range vibration sensor based on correlation analysis of optical frequency-domain reflectometry signals.

    PubMed

    Ding, Zhenyang; Yao, X Steve; Liu, Tiegen; Du, Yang; Liu, Kun; Han, Qun; Meng, Zhuo; Chen, Hongxin

    2012-12-17

    We present a novel method to achieve a space-resolved long- range vibration detection system based on the correlation analysis of the optical frequency-domain reflectometry (OFDR) signals. By performing two separate measurements of the vibrated and non-vibrated states on a test fiber, the vibration frequency and position of a vibration event can be obtained by analyzing the cross-correlation between beat signals of the vibrated and non-vibrated states in a spatial domain, where the beat signals are generated from interferences between local Rayleigh backscattering signals of the test fiber and local light oscillator. Using the proposed technique, we constructed a standard single-mode fiber based vibration sensor that can have a dynamic range of 12 km and a measurable vibration frequency up to 2 kHz with a spatial resolution of 5 m. Moreover, preliminarily investigation results of two vibration events located at different positions along the test fiber are also reported.

  10. Conformational heterogeneity and low-frequency vibrational modes of proteins

    SciTech Connect

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

    2006-12-01

    Molecular dynamics simulation and normal mode analysis are used to calculate the vibrational density of states of dihydrofolate reductase complexed with nicotinamide adenine dinucleotide phosphate at 120 K and the results are compared with the experimental spectrum derived from inelastic neutron scattering. The simulation results indicate that the experimental spectrum arises from an average over proteins trapped in different conformations with structural differences mainly in the loop regions, and that these conformations have significantly different low-frequency (<20 cm-1) spectra. Thus, the experimentally measured spectrum is an average over the vibrational modes of different protein conformations and is thus inhomogeneously broadened. The implications of this broadening for future neutron scattering experiments and ligand binding calculations are discussed.

  11. Studies on Ultrasonic Wire Bonding Using the Same or a Different Frequency Complex Vibration Welding Tip

    NASA Astrophysics Data System (ADS)

    Tsujino, Jiromaru; Sugimoto, Hideshi; Horikoshi, Mitsuo; Sakai, Masayuki; Ando, Hideki; Negishi, Takashi

    1988-01-01

    Ultrasonic wire bonding using a complex vibration tip is proposed and studied. The complex vibration welding tips designed consist of a transverse vibration rod vibrating in a perpendicular direction, and driven by (1) different (40 kHz and 60 kHz) or (2) the same vibration frequency (60 kHz) longitudinal vibration systems. Welding tip vibration locus and direction are controlled by regulating these vibration systems. Thin aluminum wire and copper plate specimens are welded successfully by these equipments. The weld strength also is independent of the direction of wire length with this method.

  12. The Frequency of Torsional Vibration of a Tapered Beam

    NASA Technical Reports Server (NTRS)

    Coleman, Robert

    1939-01-01

    A solution for the equation of torsional vibration of tapered beams has been found in terms of Bessel functions for beams satisfying the following conditions: (a) the cross sections along the span are similar in shape; and (b) the torsional stiffness of a section can be expressed as a power of a linear function of distance along the span. The method of applying the analysis to actual cases has been described. Charts are given from which numerical values can be immediately obtained for most cases of practical importance. The theoretical values of the frequency ratio have been experimentally checked on five beams having different amounts of taper.

  13. Micro-scale piezoelectric vibration energy harvesting: From fixed-frequency to adaptable-frequency devices

    NASA Astrophysics Data System (ADS)

    Miller, Lindsay Margaret

    hundred milliwatts and are falling steadily as improvements are made, it is feasible to use energy harvesting to power WSNs. This research begins by presenting the results of a thorough survey of ambient vibrations in the machine room of a large campus building, which found that ambient vibrations are low frequency, low amplitude, time varying, and multi-frequency. The modeling and design of fixed-frequency micro scale energy harvesters are then presented. The model is able to take into account rotational inertia of the harvester's proof mass and it accepts arbitrary measured acceleration input, calculating the energy harvester's voltage as an output. The fabrication of the micro electromechanical system (MEMS) energy harvesters is discussed and results of the devices harvesting energy from ambient vibrations are presented. The harvesters had resonance frequencies ranging from 31 - 232 Hz, which was the lowest reported in literature for a MEMS device, and produced 24 pW/g2 - 10 nW/g2 of harvested power from ambient vibrations. A novel method for frequency modification of the released harvester devices using a dispenser printed mass is then presented, demonstrating a frequency shift of 20 Hz. Optimization of the MEMS energy harvester connected to a resistive load is then presented, finding that the harvested power output can be increased to several microwatts with the optimized design as long as the driving frequency matches the harvester's resonance frequency. A framework is then presented to allow a similar optimization to be conducted with the harvester connected to a synchronously switched pre-bias circuit. With the realization that the optimized energy harvester only produces usable amounts of power if the resonance frequency and driving frequency match, which is an unrealistic situation in the case of ambient vibrations which change over time and are not always known a priori, an adaptable-frequency energy harvester was designed. The adaptable-frequency

  14. Tetrahydrobenzenes: Singlet-triplet separations and vibrational frequencies

    SciTech Connect

    Bettinger, H.F.; Schleyer, P.V.R.; Schaefer, H.F. III

    1999-03-31

    The energies and structures of the three tetradehydrobenzene (C{sub 6}H{sub 2}) isomers (ortho, meta, and para) were studied employing density functional theory (BLYP and B3LYP), complete active space SCF (CASSCF), and the coupled-cluster method with single, double (CCSD), and perturbative triple excitations [CCSD(T)] in conjunction with basis sets of up to triple-{zeta} plus double polarization quality. The meta isomer, 1,2,3,5-tetradehydrobenzene, is the most favorable cyclic isomer, but is 38 kcal mol{sup {minus}1} less stable than the hexatriyne C{sub 6}H{sub 2} global minimum. All of the cyclic isomers have singlet ground states, but these are less stable for the ortho and para isomers; hence, the singlet-triplet energy splittings for 1,2,4,5- and 1,2,3,4-tetradehydrobenzene are smaller than for ortho-benzyne. Harmonic vibrational frequency analyses [up to CCSD(T)/TZ2P] suggest that the {nu}{sub as}(C{triple{underscore}bond}C) vibration should be observable in the IR spectra of 1,2,4,5-tetradehydrobenzene at ca. 1,675 cm{sup {minus}1} but that this vibration might be too weak to be seen for 1,4-bis(trifluoromethyl)-2,3,5,6-tetradehydrobenzene.

  15. High force vibration testing with wide frequency range

    SciTech Connect

    Romero, Edward F.; Jepsen, Richard A.; Gregory, Danny Lynn

    2013-04-02

    A shaker assembly for vibration testing includes first and second shakers, where the first shaker includes a piezo-electric material for generating vibration. A support structure permits a test object to be supported for vibration of the test object by both shakers. An input permits an external vibration controller to control vibration of the shakers.

  16. Simple posterior frequency correction for vibrational spectra from molecular dynamics.

    PubMed

    Tikhonov, Denis S

    2016-05-01

    Vibrational spectra computed from molecular dynamics simulations with large integration time steps suffer from nonphysical frequency shifts of signals [M. Praprotnik and D. Janežič, J. Chem. Phys. 122, 174103 (2005)]. A simple posterior correction technique was developed for compensation of this behavior. It performs through replacement of abscissa in the calculated spectra using following formula: νcorrected=2⋅1-cos(2π⋅Δt⋅νinitial)2π⋅Δt, where ν are initial and corrected frequencies and Δt is the MD simulation time step. Applicability of this method was tested on gaseous infrared spectra of hydrogen fluoride and formic acid. PMID:27155626

  17. [Theory study on glycine linear oligopeptide vibrational spectrum frequency shift].

    PubMed

    Ye, Zhi-Peng; Li, Xin; Yang, Meng-Shi; Chen, Liang; Xu, Can; Chu, Xiu-Xiang

    2014-04-01

    By using the density functional theory, glycine linear oligopeptide of different lengths was geometrically optimized on the 6-31G (d) basis set level, their growth processes were simulated, and the average binding energy and vibration frequency were calculated with geometry. The results showed that the average binding energies tend to change in a regular pattern and stabilize with the number of residues increasing; With the oligopeptide chain bond length analysis it was found that the chain to the radial direction there is a opposite trend for chain and radial direction, which is anisotropic. It was found by the IR spectrum analysis that red shifts and blue shifts occur respectively when the same group of peptide bond vibrate, which is anisotropic; These phenomena originate from that quasi one-dimensional nanostructures lead to the anisotropy of the bond length; the induced effects, coupling effects and hydrogen bonding etc. between the same groups lead to the vibration frequency red shifts and blue shifts. The authors conclude that the growth of glycine linear oligopeptide is conducive to stability of the structure, and the authors infer that the oligopeptide has the tendency of self-assembled growth; Through the conformation and spectrum, the authors infer that there is a size effect in physical and chemical properties. The physical and chemical properties of peptide chain end group are extremely stable and unaffected by the impact of the oligopeptide chain length The results are significant to measuring the length and the number of residue of peptide, and to manufacturing the special features oligopeptide chain.

  18. A Study on the Vibration Frequency of Blasting Excavation in Highly Stressed Rock Masses

    NASA Astrophysics Data System (ADS)

    Yang, Jianhua; Lu, Wenbo; Jiang, Qinghui; Yao, Chi; Jiang, Shuihua; Tian, Lin

    2016-07-01

    During blasting excavation in deep-buried tunnels and mines characterized by high in situ stress, the rock vibration is attributed not only to blast loading, but also to dynamic unloading caused by transient release of the in situ stress on excavation faces in the process of rock fragmentation by blasting. Understanding the vibration frequency characteristics under these two excitation sources is of important signification to determine appropriate vibration threshold limits for structure damage in deep-buried opening excavations. With a theoretical model developed for a deep-buried circular tunnel excavation by the millisecond delay blasting sequence, frequency characteristics and their influence factors are investigated and discussed for the vibrations induced by the blast loading, the dynamic unloading and the combined effects, respectively. The results show that the rising time of blast loading, the duration of dynamic unloading and the dimension of excavation boundaries are the main factors that affect the vibration frequency of blasting excavation in highly stressed rock masses. It is found that, the blast loading with a much shorter rising time accentuates higher vibration frequency than the dynamic unloading with a long duration, and it causes the blast loading vibration to be more readily attenuated as the propagation distance increases. Thus, the unloading vibration may become the main vibration component at far distances where its low-frequency vibration may exceed the vibration limits. The vibration induced by the combined effects has two distinctly dominant frequency bands corresponding to the two vibration excitation sources. The frequency analyses of the vibration records from two underground projects excavated by blasting are presented to demonstrate this finding. The findings of this study also clearly reveal that, reducing the dimension of excavation boundaries is one of the most effective means to prevent the vibrational damage to structures as it

  19. Spectroscopic and theoretical investigations of vibrational frequencies in binary unsaturated transition-metal carbonyl cations, neutrals, and anions.

    PubMed

    Zhou, M; Andrews, L; Bauschlicher, C W

    2001-07-01

    Figure 18 presents the C-O stretching vibrational frequencies of the first-row transition-metal monocarbonyl cations, neutrals, and anions in solid neon; similar diagrams have been reported for neutral MCO species in solid argon, but three of the early assignments have been changed by recent work and one new assignment added. The laser-ablation method produces mostly neutral atoms with a few percent cations and electrons for capture to make anions; in contrast, thermal evaporation gives only neutral species. Hence, the very recent neon matrix investigations in our laboratory provide carbonyl cations and anions for comparison to neutrals on a level playing field. Several trends are very interesting. First, for all metals, the C-O stretching frequencies follow the order cations > neutrals > anions with large diagnostic 100-200 cm-1 separations, which is consistent with the magnitude of the metal d to CO pi * donation. Second, for a given charge, there is a general increase in C-O stretching vibrational frequencies with increasing metal atomic number, which demonstrates the expected decrease in the metal to CO pi * donation with increasing metal ionization potential. Some of the structure in this plot arises from the extra stability of the filled and half-filled d shell and from the electron pairing that occurs at the middle of the TM row; the plot resembles the "double-humped" graph found for the variation in properties across a row of transition metals. For the anions, the variation with metal atom is the smallest since all of the metals can easily donate charge to the CO ligand. Third, for the early transition-metal Ti, V, and Cr families, the C-O stretching frequencies decrease when going down the family, but the reverse relationship is observed for the late transition-metal Fe, Co, and Ni families. In most of the present discussion, we have referred to neon matrix frequencies; however, the argon matrix frequencies are complementary, and useful information can be

  20. Smart nanocoated structure for energy harvesting at low frequency vibration

    NASA Astrophysics Data System (ADS)

    Sharma, Sudhanshu

    Increasing demands of energy which is cleaner and has an unlimited supply has led development in the field of energy harvesting. Piezoelectric materials can be used as a means of transforming ambient vibrations into electrical energy that can be stored and used to power other devices. With the recent surge of micro scale devices, piezoelectric power generation can provide a convenient alternative to traditional power sources. In this research, a piezoelectric power generator composite prototype was developed to maximize the power output of the system. A lead zirconate titanate (PZT) composite structure was formed and mounted on a cantilever bar and was studied to convert vibration energy of the low range vibrations at 30 Hz--1000 Hz. To improve the performance of the PZT, different coatings were made using different percentage of Ferrofluid (FNP) and Zinc Oxide nanoparticles (ZnO) and binder resin. The optimal coating mixture constituent percentage was based on the performance of the composite structure formed by applying the coating on the PZT. The fabricated PZT power generator composite with an effective volume of 0.062 cm3 produced a maximum of 44.5 μW, or 0.717mW/cm3 at its resonant frequency of 90 Hz. The optimal coating mixture had the composition of 59.9%FNP + 40% ZnO + 1% Resin Binder. The coating utilizes the opto-magneto-electrical properties of ZnO and Magnetic properties of FNP. To further enhance the output, the magneto-electric (ME) effect was increased by subjecting the composite to magnetic field where coating acts as a magnetostrictive material. For the effective volume of 0.0062 cm 3, the composite produced a maximum of 68.5 μW, or 1.11mW/cm 3 at its resonant frequency of 90 Hz at 160 gauss. The optimal coating mixture had the composition of 59.9% FNP + 40% ZnO + 1% Resin Binder. This research also focused on improving the efficiency of solar cells by utilizing the magnetic effect along with gas plasma etching to improve the internal reflection

  1. Repulsively driven frequency-increased-generators for durable energy harvesting from ultra-low frequency vibration.

    PubMed

    Tang, Qiaochu; Yang, Yongliang; Li, Xinxin

    2014-04-01

    An electromagnetic kinetic energy harvester has been developed, which can convert ultra-low-frequency motion and vibration energy into electrical power. This harvester employs a two-stage vibratory structure to collect low-frequency kinetic energy and effectively transfer it into electric power by using a pair of high-frequency resonant generators. Non-contact magnetic repulsive force is herein utilized for the 1st-stage sliding vibrator to drive the 2nd-stage resonators into frequency-up-conversion resonance. The non-contact actuation is helpful for durable and long-life working of the device. The prototyped device is fabricated and the design is well confirmed by experimental test. The harvester can be well operated at the frequency as low as 0.25 Hz. Under driving acceleration of 1 g at 0.5 Hz, the miniaturized harvester can generate a peak power of 4.42 mW and an average power of 158 μW. PMID:24784650

  2. Characteristics of coated copper wire specimens using high frequency ultrasonic complex vibration welding equipments.

    PubMed

    Tsujino, J; Ihara, S; Harada, Y; Kasahara, K; Sakamaki, N

    2004-04-01

    Welding characteristic of thin coated copper wires were studied using 40, 60, 100 kHz ultrasonic complex vibration welding equipments with elliptical to circular vibration locus. The complex vibration systems consisted of a longitudinal-torsional vibration converter and a driving longitudinal vibration system. Polyurethane coated copper wires of 0.036 mm outer diameter and copper plates of 0.3 mm thickness and the other dimension wires were used as welding specimens. The copper wire part is completely welded on the copper substrate and the insulated coating material is driven from welded area to outsides of the wire specimens by high frequency complex vibration.

  3. Fundamental Study on the Effect of High Frequency Vibration on Ride Comfort

    NASA Astrophysics Data System (ADS)

    Nakagawa, Chizuru; Shimamune, Ryohei; Watanabe, Ken; Suzuki, Erimitsu

    To develop a more suitable method of evaluating ride comfort of high speed trains, a fundamental study was conducted on sensitivity of passengers to various frequencies of vibration with respect to ride comfort. Experiments were performed on 55 subjects using an electrodynamic vibration system that can generate vibrations in the frequency range of 1 to 80 Hz in the vertical direction. Results of experiments indicated that the subjects tend to experience greater discomfort when exposed to high frequency vibrations than that presumed by the conventional Japanese ride comfort assessment method, the "Ride Comfort Level."

  4. Predictions of the bond length and vibrational frequency of Ge 2

    NASA Astrophysics Data System (ADS)

    Northrup, John E.; Cohen, Marvin L.

    1983-12-01

    We present a pseudopotential local spin density calculation of the bond length, vibrational frequency, and binding energy for the 3Σ g- state of the germanium dimer. Predictions for the equilibrium bond length and vibrational frequency are given. An overestimate of the binding energy is obtained; this is consistent with other local spin density calculations for sp bonded diatomic molecules.

  5. Precise Measurement of ^{40}CaH^{+} Vibrational Transition Frequency

    NASA Astrophysics Data System (ADS)

    Kajita, Masatoshi; Abe, Minori

    2013-06-01

    Small number of molecular ions in a linear trap can be sympathetically cooled with atomic ions and form a string crystal at the position, where the electric field is zero. Molecular ions in a strinc crystal are advantageous to measure the transition frequencies without Stark shift induced by the trap electric field, but it is required to localize small number of molecular ions in a single quantum state. ^{40}CaH^{+} molecular ion is advantageous to solve this problem, because (1) molecular ion with rotational constant of 141 GHz is localized in the vibrational-rotational ground state when the surrounding temperature is lower than 10 K, and (2) there is no hyperfine splitting in the J=0 state. In this presentation, we porpose to measure the ^{40}CaH^{+} X^{1}% Σ( v,N,F,M) =(0,0,1/2,±1/2) → (v_{u},0,1/2,±1/2) (v_{u}=1,2,3,,,) transition with the uncertainty lower than 10^{-16}. With these transitions, Zeeman shift is less than 10^{-16}/G (given by the slight dependence of schielding effect by electron cloud on the vibrational state) and electric quadrupole shift is zero because of F=1/2. The J=0→0 transition is one-photon forbidden, and it can be observed also by Raman transition using two lasers. Stark shift induced by Raman lasers actually dominates the measurement uncertainty. When v=0→1 transition is observed using Raman lasers in the 6000-15000 /cm, Stark shift with saturation power is of the order of 1.5×10^{-14} and it is higher for overtone transitions. With the following Raman laser frequencies, total Stark shift induced by two Raman lasers is zero. v=0→1 24527 /cm and 23079 /cm v=0→2 24600 /cm and 21745 /cm v=0→3 26237 /cm and 22017 /cm v=0→4 25354 /cm and 19814 /cm The ^{40}CaH^{+} X^{1}Σ( v,N,F,M) =(0,0,1/2,±1/2) →(v_{u},0,1/2,±1/2) (v_{u}=1,2,3,,,) transition can be measured with the uncertainty lower than 10^{-16}, and it is useful to test the variation in the proton-to-electron mass ratio.

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

    NASA Astrophysics Data System (ADS)

    Hanson-Heine, Magnus W. D.

    2015-10-01

    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 is 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.

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

    SciTech Connect

    Hanson-Heine, Magnus W. D.

    2015-10-28

    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 is 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.

  8. Suppression of Leidenfrost effect via low frequency vibrations

    NASA Astrophysics Data System (ADS)

    Ng, Boon Thiam; Hung, Yew Mun; Tan, Ming Kwang

    2015-11-01

    Leidenfrost effect occurs when vapor layer forms in between the coolant and the hot surface above Leidenfrost point, which dramatically reduces the cooling efficiency due to low thermal conductivity of the vapor layer. To prevent surface overheating, there have been number of reported methods to suppress the Leidenfrost effect that were mainly based on functionalization of the substrate surface and application of electric field across the droplet and substrate. In this work, we induce low frequency vibrations (f ~ 100 Hz) to the heated substrate to suppress the Leidenfrost effect. Three distinct impact dynamics are observed based on different magnitudes of surface acceleration and surface temperature. In gentle film boiling regime, formation of thin spreading lamella around the periphery of the impinged droplet is observed; in film boiling regime, due to thicker vapor cushion, rebound of the impinged droplet is observed; in contact boiling regime, due to the direct contact between the impinged droplet and heated substrate, ejection of the tiny droplet is observed. Also, estimated cooling enhancement ratio for contact boiling regime shows an improvement from 95% to 105%.

  9. Investigating buried polymer interfaces using sum frequency generation vibrational spectroscopy

    PubMed Central

    Chen, Zhan

    2010-01-01

    This paper reviews recent progress in the studies of buried polymer interfaces using sum frequency generation (SFG) vibrational spectroscopy. Both buried solid/liquid and solid/solid interfaces involving polymeric materials are discussed. SFG studies of polymer/water interfaces show that different polymers exhibit varied surface restructuring behavior in water, indicating the importance of probing polymer/water interfaces in situ. SFG has also been applied to the investigation of interfaces between polymers and other liquids. It has been found that molecular interactions at such polymer/liquid interfaces dictate interfacial polymer structures. The molecular structures of silane molecules, which are widely used as adhesion promoters, have been investigated using SFG at buried polymer/silane and polymer/polymer interfaces, providing molecular-level understanding of polymer adhesion promotion. The molecular structures of polymer/solid interfaces have been examined using SFG with several different experimental geometries. These results have provided molecular-level information about polymer friction, adhesion, interfacial chemical reactions, interfacial electronic properties, and the structure of layer-by-layer deposited polymers. Such research has demonstrated that SFG is a powerful tool to probe buried interfaces involving polymeric materials, which are difficult to study by conventional surface sensitive analytical techniques. PMID:21113334

  10. Active low-frequency vertical vibration isolation system for precision measurements

    NASA Astrophysics Data System (ADS)

    Wu, Kang; Li, Gang; Hu, Hua; Wang, Lijun

    2016-06-01

    Low-frequency vertical vibration isolation systems play important roles in precision measurements to reduce seismic and environmental vibration noise. Several types of active vibration isolation systems have been developed. However, few researches focus on how to optimize the test mass install position in order to improve the vibration transmissibility. An active low-frequency vertical vibration isolation system based on an earlier instrument, the Super Spring, is designed and implemented. The system, which is simple and compact, consists of two stages: a parallelogram-shaped linkage to ensure vertical motion, and a simple spring-mass system. The theoretical analysis of the vibration isolation system is presented, including terms erroneously ignored before. By carefully choosing the mechanical parameters according to the above analysis and using feedback control, the resonance frequency of the system is reduced from 2.3 to 0.03 Hz, a reduction by a factor of more than 75. The vibration isolation system is installed as an inertial reference in an absolute gravimeter, where it improved the scatter of the absolute gravity values by a factor of 5. The experimental results verifies the improved performance of the isolation system, making it particularly suitable for precision experiments. The improved vertical vibration isolation system can be used as a prototype for designing high-performance active vertical isolation systems. An improved theoretical model of this active vibration isolation system with beam-pivot configuration is proposed, providing fundamental guidelines for vibration isolator design and assembling.

  11. Frequency of Filler Vibrations in CoSb3 Skutterudites: A Mechanical Interpretation

    NASA Astrophysics Data System (ADS)

    Wee, Daehyun; Kozinsky, Boris; Fornari, Marco

    2013-01-01

    A mechanical interpretation of the frequency trend observed in Ca-, Sr-, and Ba-filled CoSb3 skutterudites is presented. Relevant vibrational frequencies computed at the zone center are presented for fully filled, half-filled, and unfilled systems. The frequency of the filler vibrations increases as the mass of the filler atom increases, which is a counterintuitive trend that is difficult to explain within the classical ``rattler'' concept. As an alternative theory, we propose the interpretation of the filler vibrations as modified Sb ring vibrations instead. The energetically degenerate Sb ring vibrations in unfilled CoSb3 split into two separate groups of vibrations through the mechanical interaction introduced by fillers, and one of the group forms the filler vibrations. A one-dimensional mass-spring model is also presented for illustrative purposes. The frequency trend of the ab initio phonons at the zone center is reproduced by the model, substantiating our interpretation. The result suggests that engineering pnictogens in skutterudites may have significant impacts on the properties of filler vibrations.

  12. Storage capacity and vibration frequencies of guest molecules in CH4 and CO2 hydrates by first-principles calculations.

    PubMed

    Cao, Xiaoxiao; Su, Yan; Liu, Yuan; Zhao, Jijun; Liu, Changling

    2014-01-01

    Using first-principle calculations at B97-D/6-311++G(2d,2p) level, we systematically explore the gas capacity of five standard water cavities (5(12), 4(3)5(6)6(3), 5(12)6(2), 5(12)6(4), and 5(12)6(8)) in clathrate hydrate and study the inclusion complexes to infer general trends in vibrational frequencies of guest molecules as a function of cage size and number of guest molecules. In addition, the Raman spectra of hydrates from CO2/CH4 gases are simulated. From our calculations, the maximum cage occupancy of the five considered cages (5(12), 4(3)5(6)6(3), 5(12)6(2), 5(12)6(4), and 5(12)6(8)) is one, one, two, three, and seven for both CH4 and CO2 guest molecules, respectively. Meanwhile, the optimum cage occupancy are one, one, one, two, and four for CO2 molecules and one, one, two, three, and five for CH4 molecules, respectively. Both the C-H stretching frequency of CH4 and the C-O stretching frequency of CO2 gradually decrease as size of the water cages increases. Meanwhile, the C-H stretching frequency gradually increases as the amount of CH4 molecules in the water cavity (e.g., 5(12)6(8)) increases.

  13. The low frequency 2D vibration sensor based on flat coil element

    SciTech Connect

    Djamal, Mitra; Sanjaya, Edi; Islahudin; Ramli

    2012-06-20

    Vibration like an earthquake is a phenomenon of physics. The characteristics of these vibrations can be used as an early warning system so as to reduce the loss or damage caused by earthquakes. In this paper, we introduced a new type of low frequency 2D vibration sensor based on flat coil element that we have developed. Its working principle is based on position change of a seismic mass that put in front of a flat coil element. The flat coil is a part of a LC oscillator; therefore, the change of seismic mass position will change its resonance frequency. The results of measurements of low frequency vibration sensor in the direction of the x axis and y axis gives the frequency range between 0.2 to 1.0 Hz.

  14. 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.

  15. Low-frequency vibrational modes in blue opsin: A computational study

    NASA Astrophysics Data System (ADS)

    Thirumuruganandham, Saravana Prakash; Urbassek, Herbert M.

    Vibrational excitations of low-frequency collective modes are essential for functionally important conformational transitions in proteins. We have carried out an analysis of the low-frequency modes in blue opsin based on both normal-mode analysis and molecular dynamics simulations. Power spectra obtained by molecular dynamics agree well with the normal modes. A representative set of low-frequency modes is discussed with the help of vector-field representation. We thus demonstrate that terahertz spectroscopy of low-frequency modes might be relevant for identifying those vibrational degrees of freedom that correlate to known conformational changes in opsins.

  16. Estimation of vibration frequency of loudspeaker diaphragm by parallel phase-shifting digital holography

    NASA Astrophysics Data System (ADS)

    Kakue, T.; Endo, Y.; Shimobaba, T.; Ito, T.

    2014-11-01

    We report frequency estimation of loudspeaker diaphragm vibrating at high speed by parallel phase-shifting digital holography which is a technique of single-shot phase-shifting interferometry. This technique records multiple phaseshifted holograms required for phase-shifting interferometry by using space-division multiplexing. We constructed a parallel phase-shifting digital holography system consisting of a high-speed polarization-imaging camera. This camera has a micro-polarizer array which selects four linear polarization axes for 2 × 2 pixels. We set a loudspeaker as an object, and recorded vibration of diaphragm of the loudspeaker by the constructed system. By the constructed system, we demonstrated observation of vibration displacement of loudspeaker diaphragm. In this paper, we aim to estimate vibration frequency of the loudspeaker diaphragm by applying the experimental results to frequency analysis. Holograms consisting of 128 × 128 pixels were recorded at a frame rate of 262,500 frames per second by the camera. A sinusoidal wave was input to the loudspeaker via a phone connector. We observed displacement of the loudspeaker diaphragm vibrating by the system. We also succeeded in estimating vibration frequency of the loudspeaker diaphragm by applying frequency analysis to the experimental results.

  17. Statistical analysis of low frequency vibrations in variable speed wind turbines

    NASA Astrophysics Data System (ADS)

    Escaler, X.; Mebarki, T.

    2013-12-01

    The spectral content of the low frequency vibrations in the band from 0 to 10 Hz measured in full scale wind turbines has been statistically analyzed as a function of the whole range of steady operating conditions. Attention has been given to the amplitudes of the vibration peaks and their dependency on rotating speed and power output. Two different wind turbine models of 800 and 2000 kW have been compared. For each model, a sample of units located in the same wind farm and operating during a representative period of time have been considered. A condition monitoring system installed in each wind turbine has been used to register the axial acceleration on the gearbox casing between the intermediate and the high speed shafts. The average frequency spectrum has permitted to identify the vibration signature and the position of the first tower natural frequency in both models. The evolution of the vibration amplitudes at the rotor rotating frequency and its multiples has shown that the tower response is amplified by resonance conditions in one of the models. So, it is concluded that a continuous measurement and control of low frequency vibrations is required to protect the turbines against harmful vibrations of this nature.

  18. Coarse-fine adaptive tuned vibration absorber with high frequency resolution

    NASA Astrophysics Data System (ADS)

    Wang, Xi; Yang, Bintang; You, Jiaxin; Gao, Zhe

    2016-11-01

    The speed fluctuation of satellite-rotary-mechanisms causes vibration of slightly different frequencies. The critical requirements of satellites need a vibration control device with high frequency resolution to suppress the vibration. This paper presents a coarse-fine adaptive tuned vibration absorber (ATVA) with high frequency resolution. The coarse-fine ATVA which simultaneously satisfies the requirements of high resolution and relatively wide effective bandwidth is capable of tracking the variable exciting frequency adaptively to suppress the vibration of the primary system. The coarse-fine ATVA is divided into a coarse tuning segment and a fine tuning segment. The coarse tuning segment is used to tune the required natural frequency in a relatively wide effective bandwidth and the fine tuning segment can achieve precise tune in a tiny-scale bandwidth. The mathematical model of the coarse tuning and the fine tuning is proposed to design the parameters of the coarse-fine ATVA. The experimental test results indicate the coarse tuning bandwidth of the coarse-fine ATVA is 8.7 Hz to 29 Hz and the minimum resolution of the fine tuning is 0.05 Hz. Moreover, a significant vibration attenuation of 15dB is verified in the effective bandwidth.

  19. Estimation of the running speed and bearing defect frequencies of an induction motor from vibration data

    NASA Astrophysics Data System (ADS)

    Ocak, Hasan; Loparo, Kenneth A.

    2004-05-01

    This paper presents two separate algorithms for estimating the running speed and the bearing key frequencies of an induction motor using vibration data. Bearing key frequencies are frequencies at which roller elements pass over a defect point. Most frequency domain-based bearing fault detection and diagnosis techniques (e.g. envelope analysis) rely on vibration measurements and the bearing key frequencies. Thus, estimation of the running speed and the bearing key frequencies are required for failure detection and diagnosis. The paper also incorporates the estimation algorithms with the most commonly used bearing fault detection technique, high-frequency demodulation, to detect bearing faults. Experimental data were used to verify the validity of the algorithms. Data were collected through an accelerometer measuring the vibration from the drive-end ball bearing of an induction motor (Reliance Electric 2HP IQPreAlert)-driven mechanical system. Both inner and outer race defects were artificially introduced to the bearing using electrical discharge machining. A linear vibration model was also developed for generating simulated vibration data. The simulated data were also used to validate the performance of the algorithms. The test results proved the algorithms to be very reliable.

  20. The effects of low-frequency vibrations on hepatic profile of blood

    NASA Astrophysics Data System (ADS)

    Damijan, Z.

    2008-02-01

    Body vibrations training has become popular in sports training, fitness activity, it is still a rare form of physical rehabilitation.. Vibrations are transmitted onto the whole body or some body parts of an exercising person via a vibration platform subjected to mechanical vertical vibrations. During the training session a participant has to maintain his body position or do exercises that engage specific muscles whilst vibrations of the platform are transmitted onto the person's body. This paper is the continuation of the earlier study covering the effects of low-frequency vibrations on selected physiological parameters of the human body. The experiments were conducted to find the answer to the question if vibration exposure (total duration of training sessions 6 hours 20 min) should produce any changes in hepatic profile of blood. Therefore a research program was undertaken at the University of Science and Technology AGH UST to investigate the effects of low-frequency vibration on selected parameters of hepatic profile of human blood. Cyclic fluctuations of bone loading were induced by the applied harmonic vibration 3.5 Hz and amplitude 0.004 m. The experiments utilizing two vibrating platforms were performed in the Laboratory of Structural Acoustics and Biomedical Engineering AGH-UST. The applied vibrations were harmless and not annoying, in accordance with the standard PN-EN ISO 130901-1, 1998. 23 women volunteers had 19 sessions on subsequent working days, at the same time of day. during the tests the participants remained in the standing position, passive. The main hypothesis has it that short-term low-frequency vibration exposure might bring about the changes of the hepatic profile of blood, including: bilirubin (BILIRUBIN), alkaline phosphatase (Alp), alanine aminotransferase (ALT), aspartate aminotransferase (AST) and albumin (ALBUMIN) levels. Research data indicate the low-frequency vibrations exposure produces statistically significant decrease of

  1. Statistics and Properties of Low-Frequency Vibrational Modes in Structural Glasses

    NASA Astrophysics Data System (ADS)

    Lerner, Edan; Düring, Gustavo; Bouchbinder, Eran

    2016-07-01

    Low-frequency vibrational modes play a central role in determining various basic properties of glasses, yet their statistical and mechanical properties are not fully understood. Using extensive numerical simulations of several model glasses in three dimensions, we show that in systems of linear size L sufficiently smaller than a crossover size LD, the low-frequency tail of the density of states follows D (ω )˜ω4 up to the vicinity of the lowest Goldstone mode frequency. We find that the sample-to-sample statistics of the minimal vibrational frequency in systems of size L frequency modes are spatially quasilocalized and that their localization and associated quartic anharmonicity are largely frequency independent. The effect of preparation protocols on the low-frequency modes is elucidated, and a number of glassy length scales are briefly discussed.

  2. The correction of vibration in frequency scanning interferometry based absolute distance measurement system for dynamic measurements

    NASA Astrophysics Data System (ADS)

    Lu, Cheng; Liu, Guodong; Liu, Bingguo; Chen, Fengdong; Zhuang, Zhitao; Xu, Xinke; Gan, Yu

    2015-10-01

    Absolute distance measurement systems are of significant interest in the field of metrology, which could improve the manufacturing efficiency and accuracy of large assemblies in fields such as aircraft construction, automotive engineering, and the production of modern windmill blades. Frequency scanning interferometry demonstrates noticeable advantages as an absolute distance measurement system which has a high precision and doesn't depend on a cooperative target. In this paper , the influence of inevitable vibration in the frequency scanning interferometry based absolute distance measurement system is analyzed. The distance spectrum is broadened as the existence of Doppler effect caused by vibration, which will bring in a measurement error more than 103 times bigger than the changes of optical path difference. In order to decrease the influence of vibration, the changes of the optical path difference are monitored by a frequency stabilized laser, which runs parallel to the frequency scanning interferometry. The experiment has verified the effectiveness of this method.

  3. Fluid dynamic aspects of cardiovascular behavior during low-frequency whole-body vibration

    NASA Technical Reports Server (NTRS)

    Nerem, R. M.

    1973-01-01

    The behavior of the cardiovascular system during low frequency whole-body vibration, such as encountered by astronauts during launch and reentry, is examined from a fluid mechanical viewpoint. The vibration characteristics of typical manned spacecraft and other vibration environments are discussed, and existing results from in vivo studies of the hemodynamic aspects of this problem are reviewed. Recent theoretical solutions to related fluid mechanical problems are then used in the interpretation of these results and in discussing areas of future work. The results are included of studies of the effects of vibration on the work done by the heart and on pulsatile flow in blood vessels. It is shown that important changes in pulse velocity, the instantaneous velocity profile, mass flow rate, and wall shear stress may occur in a pulsatile flow due to the presence of vibration. The significance of this in terms of changes in peripheral vascular resistance and possible damage to the endothelium of blood vessels is discussed.

  4. Structural health monitoring by high-frequency vibration measurement with non-contact laser excitation

    NASA Astrophysics Data System (ADS)

    Kajiwara, I.; Miyamoto, D.; Hosoya, N.; Nishidome, C.

    2011-04-01

    This paper proposes a vibration testing and health monitoring system based on an impulse response excited by a laser ablation. High power YAG pulse laser is used for producing an ideal impulse force on structural surface. It is possible to measure high frequency vibration responses in this system. A health monitoring system is constructed by this vibration testing system and a damage detecting algorithm. A microscopic damage of structures can be extracted by detecting fluctuations of high frequency vibration response with the present health monitoring system. In this study, loosening of bolt tightening torques is defined as the damage of the system. The damage is detected and identified by statistical evaluations with Recognition-Taguchi method.

  5. Protonated Nitrous Oxide, NNOH(+): Fundamental Vibrational Frequencies and Spectroscopic Constants from Quartic Force Fields

    NASA Technical Reports Server (NTRS)

    Huang, Xinchuan; Fortenberry, Ryan C.; Lee, Timothy J.

    2013-01-01

    The interstellar presence of protonated nitrous oxide has been suspected for some time. Using established high-accuracy quantum chemical techniques, spectroscopic constants and fundamental vibrational frequencies are provided for the lower energy O-protonated isomer of this cation and its deuterated isotopologue. The vibrationally-averaged B0 and C0 rotational constants are within 6 MHz of their experimental values and the D(subJ) quartic distortion constants agree with experiment to within 3%. The known gas phase O-H stretch of NNOH(+) is 3330.91 cm(exp-1), and the vibrational configuration interaction computed result is 3330.9 cm(exp-1). Other spectroscopic constants are also provided, as are the rest of the fundamental vibrational frequencies for NNOH(+) and its deuterated isotopologue. This high-accuracy data should serve to better inform future observational or experimental studies of the rovibrational bands of protonated nitrous oxide in the ISM and the laboratory.

  6. Protonated nitrous oxide, NNOH+: fundamental vibrational frequencies and spectroscopic constants from quartic force fields.

    PubMed

    Huang, Xinchuan; Fortenberry, Ryan C; Lee, Timothy J

    2013-08-28

    The interstellar presence of protonated nitrous oxide has been suspected for some time. Using established high-accuracy quantum chemical techniques, spectroscopic constants and fundamental vibrational frequencies are provided for the lower energy O-protonated isomer of this cation and its deuterated isotopologue. The vibrationally-averaged B0 and C0 rotational constants are within 6 MHz of their experimental values and the D(J) quartic distortion constants agree with experiment to within 3%. The known gas phase O-H stretch of NNOH(+) is 3330.91 cm(-1), and the vibrational configuration interaction computed result is 3330.9 cm(-1). Other spectroscopic constants are also provided, as are the rest of the fundamental vibrational frequencies for NNOH(+) and its deuterated isotopologue. This high-accuracy data should serve to better inform future observational or experimental studies of the rovibrational bands of protonated nitrous oxide in the interstellar medium and the laboratory. PMID:24007003

  7. S-shape spring sensor: Sensing specific low-frequency vibration by energy harvesting

    NASA Astrophysics Data System (ADS)

    Zhang, Lan; Lu, Jian; Takei, Ryohei; Makimoto, Natsumi; Itoh, Toshihiro; Kobayashi, Takeshi

    2016-08-01

    We have developed a Si-based microelectromechanical systems sensor with high sensitivity for specific low-frequency vibration-sensing and energy-harvesting applications. The low-frequency vibration sensor contains a disk proof mass attached to two or three lead zirconate titanate (PZT) S-shape spring flexures. To obtain a faster and less expensive prototype, the design and optimization of the sensor structure are studied via finite-element method analysis. To validate the sensor structure to detect low-frequency vibration, the effects of geometrical dimensions, including the width and diameter of the S-shape spring of the proof mass, were analyzed and measured. The functional features, including the mechanical property and electrical performance of the vibration sensor, were evaluated. The results demonstrated that a very low resonant frequency of <11 Hz and a reasonably high voltage output of 7.5 mV at acceleration of >0.2g can be typically achieved. Given a low-frequency vibration sensor with ideal performance and mass fabrication, many advanced civilian and industrial applications can be possibly realized.

  8. S-shape spring sensor: Sensing specific low-frequency vibration by energy harvesting.

    PubMed

    Zhang, Lan; Lu, Jian; Takei, Ryohei; Makimoto, Natsumi; Itoh, Toshihiro; Kobayashi, Takeshi

    2016-08-01

    We have developed a Si-based microelectromechanical systems sensor with high sensitivity for specific low-frequency vibration-sensing and energy-harvesting applications. The low-frequency vibration sensor contains a disk proof mass attached to two or three lead zirconate titanate (PZT) S-shape spring flexures. To obtain a faster and less expensive prototype, the design and optimization of the sensor structure are studied via finite-element method analysis. To validate the sensor structure to detect low-frequency vibration, the effects of geometrical dimensions, including the width and diameter of the S-shape spring of the proof mass, were analyzed and measured. The functional features, including the mechanical property and electrical performance of the vibration sensor, were evaluated. The results demonstrated that a very low resonant frequency of <11 Hz and a reasonably high voltage output of 7.5 mV at acceleration of >0.2g can be typically achieved. Given a low-frequency vibration sensor with ideal performance and mass fabrication, many advanced civilian and industrial applications can be possibly realized.

  9. S-shape spring sensor: Sensing specific low-frequency vibration by energy harvesting.

    PubMed

    Zhang, Lan; Lu, Jian; Takei, Ryohei; Makimoto, Natsumi; Itoh, Toshihiro; Kobayashi, Takeshi

    2016-08-01

    We have developed a Si-based microelectromechanical systems sensor with high sensitivity for specific low-frequency vibration-sensing and energy-harvesting applications. The low-frequency vibration sensor contains a disk proof mass attached to two or three lead zirconate titanate (PZT) S-shape spring flexures. To obtain a faster and less expensive prototype, the design and optimization of the sensor structure are studied via finite-element method analysis. To validate the sensor structure to detect low-frequency vibration, the effects of geometrical dimensions, including the width and diameter of the S-shape spring of the proof mass, were analyzed and measured. The functional features, including the mechanical property and electrical performance of the vibration sensor, were evaluated. The results demonstrated that a very low resonant frequency of <11 Hz and a reasonably high voltage output of 7.5 mV at acceleration of >0.2g can be typically achieved. Given a low-frequency vibration sensor with ideal performance and mass fabrication, many advanced civilian and industrial applications can be possibly realized. PMID:27587151

  10. Study of the solvent effects on the molecular structure and Cdbnd O stretching vibrations of flurbiprofen

    NASA Astrophysics Data System (ADS)

    Tekin, Nalan; Pir, Hacer; Sagdinc, Seda

    2012-12-01

    The effects of 15 solvents on the C=O stretching vibrational frequency of flurbiprofen (FBF) were determined to investigate solvent-solute interactions. Solvent effects on the geometry and C=O stretching vibrational frequency, ν(C=O), of FBF were studied theoretically at the DFT/B3LYP and HF level in combination with the polarizable continuum model and experimentally using attenuated total reflection infrared spectroscopy (ATR-IR). The calculated C=O stretching frequencies in the liquid phase are in agreement with experimental values. Moreover, the wavenumbers of ν(C=O) of FBF in different solvents have been obtained and correlated with the Kirkwood-Bauer-Magat equation (KBM), the solvent acceptor numbers (ANs), and the linear solvation energy relationships (LSERs). The solvent-induced stretching vibrational frequency shifts displayed a better correlation with the LSERs than with the ANs and KBM.

  11. Low Frequency Vibrations Induce Malformations in Two Aquatic Species in a Frequency-, Waveform-, and Direction-Specific Manner

    PubMed Central

    Vandenberg, Laura N.; Stevenson, Claire; Levin, Michael

    2012-01-01

    Environmental toxicants such as industrial wastes, air particulates from machinery and transportation vehicles, and pesticide run-offs, as well as many chemicals, have been widely studied for their effects on human and wildlife populations. Yet other potentially harmful environmental pollutants such as electromagnetic pulses, noise and vibrations have remained incompletely understood. Because developing embryos undergo complex morphological changes that can be affected detrimentally by alterations in physical forces, they may be particularly susceptible to exposure to these types of pollutants. We investigated the effects of low frequency vibrations on early embryonic development of two aquatic species, Xenopus laevis (frogs) and Danio rerio (zebrafish), specifically focusing on the effects of varying frequencies, waveforms, and applied direction. We observed treatment-specific effects on the incidence of neural tube defects, left-right patterning defects and abnormal tail morphogenesis in Xenopus tadpoles. Additionally, we found that low frequency vibrations altered left-right patterning and tail morphogenesis, but did not induce neural tube defects, in zebrafish. The results of this study support the conclusion that low frequency vibrations are toxic to aquatic vertebrates, with detrimental effects observed in two important model species with very different embryonic architectures. PMID:23251546

  12. 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.

  13. Analysis of damped tissue vibrations in time-frequency space: a wavelet-based approach.

    PubMed

    Enders, Hendrik; von Tscharner, Vinzenz; Nigg, Benno M

    2012-11-15

    There is evidence that vibrations of soft tissue compartments are not appropriately described by a single sinusoidal oscillation for certain types of locomotion such as running or sprinting. This paper discusses a new method to quantify damping of superimposed oscillations using a wavelet-based time-frequency approach. This wavelet-based method was applied to experimental data in order to analyze the decay of the overall power of vibration signals over time. Eight healthy subjects performed sprinting trials on a 30 m runway on a hard surface and a soft surface. Soft tissue vibrations were quantified from the tissue overlaying the muscle belly of the medial gastrocnemius muscle. The new methodology determines damping coefficients with an average error of 2.2% based on a wavelet scaling factor of 0.7. This was sufficient to detect differences in soft tissue compartment damping between the hard and soft surface. On average, the hard surface elicited a 7.02 s(-1) lower damping coefficient than the soft surface (p<0.05). A power spectral analysis of the muscular vibrations occurring during sprinting confirmed that vibrations during dynamic movements cannot be represented by a single sinusoidal function. Compared to the traditional sinusoidal approach, this newly developed method can quantify vibration damping for systems with multiple vibration modes that interfere with one another. This new time-frequency analysis may be more appropriate when an acceleration trace does not follow a sinusoidal function, as is the case with multiple forms of human locomotion. PMID:22995145

  14. Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN(+).

    PubMed

    Yu, Qi; Bowman, Joel M; Fortenberry, Ryan C; Mancini, John S; Lee, Timothy J; Crawford, T Daniel; Klemperer, William; Francisco, Joseph S

    2015-11-25

    A semiglobal potential energy surface (PES) and quartic force field (QFF) based on fitting high-level electronic structure energies are presented to describe the structures and spectroscopic properties of NNHNN(+). The equilibrium structure of NNHNN(+) is linear with the proton equidistant between the two nitrogen groups and thus of D(∞h) symmetry. Vibrational second-order perturbation theory (VPT2) calculations based on the QFF fails to describe the proton "rattle" motion, i.e., the antisymmetric proton stretch, due to the very flat nature of PES around the global minimum but performs properly for other modes with sharper potential wells. Vibrational self-consistent field/virtual state configuration interaction (VSCF/VCI) calculations using a version of MULTIMODE without angular momentum terms successfully describe this motion and predict the fundamental to be at 759 cm(-1). This is in good agreement with the value of 746 cm(-1) from a fixed-node diffusion Monte Carlo calculation and the experimental Ar-tagged result of 743 cm(-1). Other VSCF/VCI energies are in good agreement with other experimentally reported ones. Both double-harmonic intensity and rigorous MULTIMODE intensity calculations show the proton-transfer fundamental has strong intensity. PMID:26529262

  15. A magnetic-spring-based, low-frequency-vibration energy harvester comprising a dual Halbach array

    NASA Astrophysics Data System (ADS)

    Salauddin, M.; Halim, M. A.; Park, J. Y.

    2016-09-01

    Energy harvesting that uses low-frequency vibrations is attractive due to the availability of such vibrations throughout the ambient environment. Significant power generation at low-frequency vibrations, however, is challenging because the power flow decreases as the frequency decreases; moreover, designing a spring-mass system that is suitable for low-frequency-vibration energy harvesting is difficult. In this work, our proposed device overcomes both of these challenges by using a dual Halbach array and magnetic springs. Each Halbach array concentrates the magnetic-flux lines on one side of the array while suppressing the flux lines on the other side; therefore, a dual Halbach array allows for an interaction between the concentrated magnetic-flux lines and the same coil so that the maximum flux linkage occurs. During the experiment, vibration was applied in a horizontal direction to reduce the gravity effect on the Halbach-array structure. To achieve an increased power generation at low-amplitude and low-frequency vibrations, the magnetic structure of the dual Halbach array and the magnetic springs were optimized in terms of the operating frequency and the power density; subsequently, a prototype was fabricated and tested. The prototype device offers a normalized power density of 133.45 μW cm-3 g-2 that is much higher than those of recently reported electromagnetic energy harvesters; furthermore, it is capable of delivering a maximum average power of 1093 μW to a 44 Ω optimum load, at an 11 Hz resonant frequency and under a 0.5 g acceleration.

  16. A magnetic-spring-based, low-frequency-vibration energy harvester comprising a dual Halbach array

    NASA Astrophysics Data System (ADS)

    Salauddin, M.; Halim, M. A.; Park, J. Y.

    2016-09-01

    Energy harvesting that uses low-frequency vibrations is attractive due to the availability of such vibrations throughout the ambient environment. Significant power generation at low-frequency vibrations, however, is challenging because the power flow decreases as the frequency decreases; moreover, designing a spring-mass system that is suitable for low-frequency-vibration energy harvesting is difficult. In this work, our proposed device overcomes both of these challenges by using a dual Halbach array and magnetic springs. Each Halbach array concentrates the magnetic-flux lines on one side of the array while suppressing the flux lines on the other side; therefore, a dual Halbach array allows for an interaction between the concentrated magnetic-flux lines and the same coil so that the maximum flux linkage occurs. During the experiment, vibration was applied in a horizontal direction to reduce the gravity effect on the Halbach-array structure. To achieve an increased power generation at low-amplitude and low-frequency vibrations, the magnetic structure of the dual Halbach array and the magnetic springs were optimized in terms of the operating frequency and the power density; subsequently, a prototype was fabricated and tested. The prototype device offers a normalized power density of 133.45 μW cm‑3 g‑2 that is much higher than those of recently reported electromagnetic energy harvesters; furthermore, it is capable of delivering a maximum average power of 1093 μW to a 44 Ω optimum load, at an 11 Hz resonant frequency and under a 0.5 g acceleration.

  17. Application of coupled analysis methods for prediction of blast-induced dominant vibration frequency

    NASA Astrophysics Data System (ADS)

    Li, Haibo; Li, Xiaofeng; Li, Jianchun; Xia, Xiang; Wang, Xiaowei

    2016-03-01

    Blast-induced dominant vibration frequency (DVF) involves a complex, nonlinear and small sample system considering rock properties, blasting parameters and topography. In this study, a combination of grey relational analysis and dimensional analysis procedures for prediction of dominant vibration frequency are presented. Six factors are selected from extensive effect factor sequences based on grey relational analysis, and then a novel blast-induced dominant vibration frequency prediction is obtained by dimensional analysis. In addition, the prediction is simplified by sensitivity analysis with 195 experimental blast records. Validation is carried out for the proposed formula based on the site test database of the firstperiod blasting excavation in the Guangdong Lufeng Nuclear Power Plant (GLNPP). The results show the proposed approach has a higher fitting degree and smaller mean error when compared with traditional predictions.

  18. Stiffness Corrections for the Vibration Frequency of a Stretched Wire

    ERIC Educational Resources Information Center

    Hornung, H. G.; Durie, M. J.

    1977-01-01

    Discusses the need of introducing corrections due to wire stiffness arising from end constraints and wire axis distribution curvature in the measurement of ac electrical frequency by exciting transverse standing waves in a stretched steel wire. (SL)

  19. The Effect of the Weight Scheme on DFT Vibrational Frequencies

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles; Ricca, Alessandra

    1999-01-01

    All-electron B3LYP harmonic frequencies of Ge2H5 and Ge2H6 are computed for several choices of grid and using both the Becke and the Stratmann, Scuseria, and Frisch atomic partition functions (weight scheme). For large grids, the results are independent of the weighting scheme. The lowest frequency mode is much more stable with respect to the number of grid points when the Stratmann, Scuseria, and Frisch weights are used.

  20. 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

    2015-01-01

    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

  1. Measurement of small mechanical vibrations of brain tissue exposed to extremely-low-frequency electric fields

    SciTech Connect

    Spiegel, R.J.; Ali, J.S.; Peoples, J.F.; Joines, W.T.

    1986-01-01

    Electromagnetic fields can interact with biological tissue both electrically and mechanically. This study investigated the mechanical interaction between brain tissue and an extremely-low-frequency (ELF) electric field by measuring the resultant vibrational amplitude. The exposure cell is a section of X-band waveguide that was modified by the addition of a center conductor to form a small TEM cell within the waveguide structure. The ELF signal is applied to the center conductor of the TEM cell. The applied ELF electric field generates an electrostrictive force on the surface of the brain tissue. This force causes the tissue to vibrate at a frequency equal to twice the frequency of the applied sinusoidal signal. An X-band signal is fed through the waveguide, scattered by the vibrating sample, and detected by a phrase-sensitive receiver. Using a time-averaging spectrum analyzer, a vibration sensitivity of approximately 0.2 nmpp can be achieved. The amplitude of the brain tissue vibrational frequencies below 50 Hz; between 50 and 200 Hz resonant phenomena were observed; and above 200 Hz the amplitude fall-off is rapid.

  2. 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.

  3. 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

  4. A small-form-factor piezoelectric vibration energy harvester using a resonant frequency-down conversion

    SciTech Connect

    Sun, Kyung Ho; Kim, Young-Cheol; Kim, Jae Eun

    2014-10-15

    While environmental vibrations are usually in the range of a few hundred Hertz, small-form-factor piezoelectric vibration energy harvesters will have higher resonant frequencies due to the structural size effect. To address this issue, we propose a resonant frequency-down conversion based on the theory of dynamic vibration absorber for the design of a small-form-factor piezoelectric vibration energy harvester. The proposed energy harvester consists of two frequency-tuned elastic components for lowering the first resonant frequency of an integrated system but is so configured that an energy harvesting beam component is inverted with respect to the other supporting beam component for a small form factor. Furthermore, in order to change the unwanted modal characteristic of small separation of resonant frequencies, as is the case with an inverted configuration, a proof mass on the supporting beam component is slightly shifted toward a second proof mass on the tip of the energy harvesting beam component. The proposed small-form-factor design capability was experimentally verified using a fabricated prototype with an occupation volume of 20 × 39 × 6.9 mm{sup 3}, which was designed for a target frequency of as low as 100 Hz.

  5. Broadband electromagnetic power harvester from vibrations via frequency conversion by impact oscillations

    SciTech Connect

    Yuksek, N. S.; Almasri, M.; Feng, Z. C.

    2014-09-15

    In this paper, we propose an electromagnetic power harvester that uses a transformative multi-impact approach to achieve a wide bandwidth response from low frequency vibration sources through frequency-up conversion. The device consists of a pick-up coil, fixed at the free edge of a cantilever beam with high resonant frequency, and two cantilever beams with low excitation frequencies, each with an impact mass attached at its free edge. One of the two cantilevers is designed to resonate at 25 Hz, while the other resonates at 50 Hz within the range of ambient vibration frequency. When the device is subjected to a low frequency vibration, the two low-frequency cantilevers responded by vibrating at low frequencies, and thus their thick metallic masses made impacts with the high resonance frequency cantilever repeatedly at two locations. This has caused it along with the pick-up coil to oscillate, relative to the permanent magnet, with decaying amplitude at its resonance frequency, and results in a wide bandwidth response from 10 to 63 Hz at 2 g. A wide bandwidth response between 10–51 Hz and 10–58 Hz at acceleration values of 0.5 g and 2 g, respectively, were achieved by adjusting the impact cantilever frequencies closer to each other (25 Hz and 45 Hz). A maximum output power of 85 μW was achieved at 5 g at 30 Hz across a load resistor, 2.68 Ω.

  6. A semi-continuum model on vibration frequency of silicon nanowires in <111> orientation

    NASA Astrophysics Data System (ADS)

    Yu, Hong; Chen, Hong-Bo

    2016-06-01

    In this article, a new semi-continuum model is built to describe the fundamental vibration frequency of the silicon nanowires in <111> orientation. The Keating potential model and the discrete nature in the width and the thickness direction of the silicon nanowires in <111> orientation are applied in the new semi-continuum model. Based on the Keating model and the principle of conservation of energy, the vibration frequency of the silicon nanowires with the triangle, the rhombus, and the hexagon cross sections are derived. It is indicated that the calculation results based on this new model are accordant with the simulation results of the software based on molecular dynamics (MD).

  7. Ab initio molecular orbital calculations of the vibrational frequencies of XY4/sup -n/ anions

    NASA Astrophysics Data System (ADS)

    Curtiss, L. A.; Nichols, R.

    The vibrational frequencies of a seris of XY4/sup -n/ anions (BeF4(-2), BF4(-), AlF4(-), MgCl4(-2), and AlCl4(-)) have been calculated by ab initio molecular orbital theory using the 3-21G and 6-31G* basis sets. The predicted harmonic frequencies are for the most part in good agreement with the observed frequencies of these anions in molten alkali halide mixtures. At the 3-21G basis set level the average difference between the observed and predicted frequencies is 12% while at the 6-31G* basis set level the average difference is 6%. Calculations of this type may be helpful in predicting the vibrational frequencies of other anions in molten salts.

  8. 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.

  9. Vibration Mode Observation of Piezoelectric Disk-type Resonator by High Frequency Laser Doppler Vibrometer

    NASA Astrophysics Data System (ADS)

    Matsumura, Takeshi; Esashi, Masayoshi; Harada, Hiroshi; Tanaka, Shuji

    For future mobile phones based on cognitive radio technology, a compact multi-band RF front-end architecture is strongly required and an integrated multi-band RF filter bank is a key component in it. Contour-mode resonators are receiving increased attention for a multi-band filter solution, because its resonant frequency is mainly determined by its size and shape, which are defined by lithography. However, spurious responses including flexural vibration are also excited due to its thin structure. To improve resonator performance and suppress spurious modes, visual observation with a laser probe system is very effective. In this paper, we have prototyped a mechanically-coupled disk-array filter, which consists of a Si disk and 2 disk-type resonators of higher-order wine-glass mode, and observed its vibration modes using a high-frequency laser-Doppler vibrometer (UHF-120, Polytec, Inc.). As a result, it was confirmed that higher order wine-glass mode vibration included a compound displacement, and that its out-of-plane vibration amplitude was much smaller than other flexural spurious modes. The observed vibration modes were compared with FEM (Finite Element Method) simulation results. In addition, it was also confirmed that the fabrication error, e.g. miss-alignment, induced asymmetric vibration.

  10. Method in calculating own vibration frequencies of open sections bars with thin walls

    NASA Astrophysics Data System (ADS)

    Mihuț, N.

    2016-08-01

    Dynamic stability of thin-walled bars of open sections, as well as the stability of elastic systems dynamics in general, is studying closely with their vibrations. This, because, areas of dynamics instability is around twice the frequency of free vibration of the bar or elastic system in all cases excitation parametric, on the one hand, and on the other hand matrices involved in the matrix equation of free vibration are matrices of matrix equation of dynamic stability. In this paper we settled differential equations of parametric vibrations of thin-walled straight bars open sections constant as a system with a triple infinity of second order differential equations, linear coefficients homogeneous and periodicals. In the end of work, by customizing differential equations of forced vibration parameters have been obtained differential equations of own vibration of bars with thin wall and open sections as a system with a triple infinity of differential equations of second order, linear, homogeneous with constant coefficients and, using it, the algebraic equation of own vibrations pulsations.

  11. Detailed Vibration Analysis of Pinion Gear with Time-Frequency Methods

    NASA Technical Reports Server (NTRS)

    Mosher, Marianne; Pryor, Anna H.; Lewicki, David G.

    2003-01-01

    In this paper, the authors show a detailed analysis of the vibration signal from the destructive testing of a spiral bevel gear and pinion pair containing seeded faults. The vibration signal is analyzed in the time domain, frequency domain and with four time-frequency transforms: the Short Time Frequency Transform (STFT), the Wigner-Ville Distribution with the Choi-Williams kernel (WV-CW), the Continuous Wavelet' Transform (CWT) and the Discrete Wavelet Transform (DWT). Vibration data of bevel gear tooth fatigue cracks, under a variety of operating load levels and damage conditions, are analyzed using these methods. A new metric for automatic anomaly detection is developed and can be produced from any systematic numerical representation of the vibration signals. This new metric reveals indications of gear damage with all of the time-frequency transforms, as well as time and frequency representations, on this data set. Analysis with the CWT detects changes in the signal at low torque levels not found with the other transforms. The WV-CW and CWT use considerably more resources than the STFT and the DWT. More testing of the new metric is needed to determine its value for automatic anomaly detection and to develop fault detection methods for the metric.

  12. First-principles calculations on anharmonic vibrational frequencies of polyethylene and polyacetylene in the Gamma approximation.

    PubMed

    Keçeli, Murat; Hirata, So; Yagi, Kiyoshi

    2010-07-21

    The frequencies of the infrared- and/or Raman-active (k=0) vibrations of polyethylene and polyacetylene are computed by taking account of the anharmonicity in the potential energy surfaces (PESs) and the resulting phonon-phonon couplings explicitly. The electronic part of the calculations is based on Gaussian-basis-set crystalline orbital theory at the Hartree-Fock and second-order Møller-Plesset (MP2) perturbation levels, providing one-, two-, and/or three-dimensional slices of the PES (namely, using the so-called n-mode coupling approximation with n=3), which are in turn expanded in the fourth-order Taylor series with respect to the normal coordinates. The vibrational part uses the vibrational self-consistent field, vibrational MP2, and vibrational truncated configuration-interaction (VCI) methods within the Gamma approximation, which amounts to including only k=0 phonons. It is shown that accounting for both electron correlation and anharmonicity is essential in achieving good agreement (the mean and maximum absolute deviations less than 50 and 90 cm(-1), respectively, for polyethylene and polyacetylene) between computed and observed frequencies. The corresponding values for the calculations including only one of such effects are in excess of 120 and 300 cm(-1), respectively. The VCI calculations also reproduce semiquantitatively the frequency separation and intensity ratio of the Fermi doublet involving the nu(2)(0) fundamental and nu(8)(pi) first overtone in polyethylene.

  13. Vibrational dephasing and frequency shifts of hydrogen-bonded pyridine-water complexes.

    PubMed

    Kalampounias, A G; Tsilomelekis, G; Boghosian, S

    2015-01-25

    In this paper we present the picosecond vibrational dynamics and Raman shifts of hydrogen-bonded pyridine-water complexes present in aqueous solutions in a wide concentration range from dense to extreme dilute solutions. We studied the vibrational dephasing and vibrational frequency modulation by calculating time correlation functions of vibrational relaxation by fits in the frequency domain. The concentration induced variations in bandwidths, band frequencies and characteristic dephasing times have been estimated and interpreted as effects due to solute-solvent interactions. The time-correlation functions of vibrational dephasing were obtained for the ring breathing mode of both "free" and hydrogen-bonded pyridine molecules and it was found that sufficiently deviate from the Kubo model. There is a general agreement in the whole concentration range with the modeling proposed by the Rothschild approach, which applies to complex liquids. The results have shown that the reorientation of pyridine aqueous solutions is very slow and hence in both scattering geometries only vibrational dephasing is probed. It is proposed that the spectral changes depend on the perturbations induced by the dynamics of the water molecules in the first hydration cell and water in bulk, while at extreme dilution conditions, the number of bulk water molecules increases and the interchange between molecules belonging to the first hydration cell may not be the predominant modulation mechanism. The evolution of several parameters, such as the characteristic times, the percentage of Gaussian character in the peak shape and the a parameter are indicative of drastic variations at extreme dilution revealing changes in the vibrational relaxation of the pyridine complexes in the aqueous environment. The higher dilution is correlated to diffusion of water molecules into the reference pyridine system in agreement with the jump diffusion model, while at extreme dilutions, almost all pyridine molecules are

  14. Vibrational dephasing and frequency shifts of hydrogen-bonded pyridine-water complexes

    NASA Astrophysics Data System (ADS)

    Kalampounias, A. G.; Tsilomelekis, G.; Boghosian, S.

    2015-01-01

    In this paper we present the picosecond vibrational dynamics and Raman shifts of hydrogen-bonded pyridine-water complexes present in aqueous solutions in a wide concentration range from dense to extreme dilute solutions. We studied the vibrational dephasing and vibrational frequency modulation by calculating time correlation functions of vibrational relaxation by fits in the frequency domain. The concentration induced variations in bandwidths, band frequencies and characteristic dephasing times have been estimated and interpreted as effects due to solute-solvent interactions. The time-correlation functions of vibrational dephasing were obtained for the ring breathing mode of both "free" and hydrogen-bonded pyridine molecules and it was found that sufficiently deviate from the Kubo model. There is a general agreement in the whole concentration range with the modeling proposed by the Rothschild approach, which applies to complex liquids. The results have shown that the reorientation of pyridine aqueous solutions is very slow and hence in both scattering geometries only vibrational dephasing is probed. It is proposed that the spectral changes depend on the perturbations induced by the dynamics of the water molecules in the first hydration cell and water in bulk, while at extreme dilution conditions, the number of bulk water molecules increases and the interchange between molecules belonging to the first hydration cell may not be the predominant modulation mechanism. The evolution of several parameters, such as the characteristic times, the percentage of Gaussian character in the peak shape and the a parameter are indicative of drastic variations at extreme dilution revealing changes in the vibrational relaxation of the pyridine complexes in the aqueous environment. The higher dilution is correlated to diffusion of water molecules into the reference pyridine system in agreement with the jump diffusion model, while at extreme dilutions, almost all pyridine molecules are

  15. Application of analysis techniques for low frequency interior noise and vibration of commercial aircraft

    NASA Technical Reports Server (NTRS)

    Landmann, A. E.; Tillema, H. F.; Macgregor, G. R.

    1992-01-01

    Finite element analysis (FEA), statistical energy analysis (SEA), and a power flow method (computer program PAIN) were used to assess low frequency interior noise associated with advanced propeller installations. FEA and SEA models were used to predict cabin noise and vibration and evaluate suppression concepts for structure-borne noise associated with the shaft rotational frequency and harmonics (less than 100 Hz). SEA and PAIN models were used to predict cabin noise and vibration and evaluate suppression concepts for airborne noise associated with engine radiated propeller tones. Both aft-mounted and wing-mounted propeller configurations were evaluated. Ground vibration test data from a 727 airplane modified to accept a propeller engine were used to compare with predictions for the aft-mounted propeller. Similar data from the 767 airplane was used for the wing-mounted comparisons.

  16. The Possible Interstellar Anion CH2CN-: Spectroscopic Constants, Vibrational Frequencies, and Other Considerations

    NASA Technical Reports Server (NTRS)

    Fortenberry, Ryan C.; Crawford, T. Daniel; Lee, Timothy J.

    2012-01-01

    The A 1B1 <-1A0 excitation into the dipole-bound state of the cyanomethyl anion (CH2CN??) has been hypothesized as the carrier for one di use interstellar band. However, this particular molecular system has not been detected in the interstellar medium even though the related cyanomethyl radical and the isoelectronic ketenimine molecule have been found. In this study we are employing the use of proven quartic force elds and second-order vibrational perturbation theory to compute accurate spectroscopic constants and fundamental vibrational frequencies for X 1A0 CH2CN?? in order to assist in laboratory studies and astronomical observations. Keywords: Astrochemistry, ISM: molecular anions, Quartic force elds, Rotational constants, Vibrational frequencies

  17. Excited states of the high-frequency vibrational modes and kinetics of ultrafast photoinduced electron transfer

    NASA Astrophysics Data System (ADS)

    Barykov, V. Yu.; Ivanov, A. I.

    2016-02-01

    The effect of the carrier frequency of the exciting laser pulse on the kinetics of intramolecular photoinduced charge transfer in the multi-channel stochastic model is studied. It is shown that the population of different states of high-frequency intramolecular modes upon varying the frequency of the excitation pulse can considerably alter the rate constant of ultrafast charge transfer. It is found that a negative vibrational spectral effect is expected in the vicinity of a barrier-free area (the rate constant of photoinduced charge transfer decreases along with the carrier frequency of the excitation pulse), while a positive effect is predicted in areas of high and low exergonicity (an inverse dependence). It is concluded that the value of the spectral effect falls along with the time of vibrational relaxation. For ultrafast photo-induced charge transfer, however, it remains considerable up to relaxation times of 100 fs.

  18. Note: A component-level frequency tunable isolator for vibration-sensitive chips using SMA beams

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaoyong; Ding, Xin; Wu, Di; Qi, Junlei; Wang, Ruixin; Lu, Siwei; Yan, Xiaojun

    2016-06-01

    This note presents a component-level frequency tunable isolator for vibration-sensitive chips. The isolator employed 8 U-shaped shape memory alloy (SMA) beams to support an isolation island (used for mounting chips). Due to the temperature-induced Young's modulus variation of SMA, the system stiffness of the isolator can be controlled through heating the SMA beams. In such a way, the natural frequency of the isolator can be tuned. A prototype was fabricated to evaluate the concept. The test results show that the natural frequency of the isolator can be tuned in the range of 64 Hz-97 Hz by applying different heating strategies. Moreover, resonant vibration can be suppressed significantly (the transmissibility decreases about 65% near the resonant frequency) using a real-time tuning method.

  19. Vibrational and librational frequency coupling in stimulated scattering spectra of liquid water

    NASA Astrophysics Data System (ADS)

    Dorkenoo, K. D.; Rivoire, G.

    2002-02-01

    Evolution of the backward stimulated Raman spectrum in liquid water when the focusing point of the exciting beam is moved progressively in the bulk from the entrance surface to the bottom shows modulation structures. Proof has been made by using Fourier transform on the spectra that a low frequency structure is present when the focal point is near the entrance window. This structure coexists with a periodical high frequency structure when the focal point is moved inside the bulk. Propagative effects explain the high frequency modulation, while the low frequency modulation (quasi-period 20 cm-1) is explained by coupling of librational and vibrational molecular movements.

  20. Vibrational frequency shifts of fluid nitrogen fundamental and hot band transitions as a function of pressure and temperature

    SciTech Connect

    Schmidt, S.C.; Schiferl, D.; Zinn, A.S.; Ragan, D.D.; Moore, D.S.

    1989-01-01

    Coherent anti-Stokes Raman scattering (CARS) and spontaneous Raman spectroscopy have been used to obtain vibrational spectra of shock-compressed and static high-pressure fluid nitrogen, respectively. Vibrational frequencies were obtained from the CARS data using a semiclassical model for these spectra. Spontaneous Raman vibrational frequencies were determined by fitting data using a Lorentz shape line. A functional form was found for the dependence of the vibrational frequency on pressure and temperature to 40 GPa and 5000 K, respectively. The result is compared to a recent theoretical model. 6 refs., 2 figs., 1 tab.

  1. Eulerian frequency analysis of structural vibrations from high-speed video

    NASA Astrophysics Data System (ADS)

    Venanzoni, Andrea; De Ryck, Laurent; Cuenca, Jacques

    2016-06-01

    An approach for the analysis of the frequency content of structural vibrations from high-speed video recordings is proposed. The techniques and tools proposed rely on an Eulerian approach, that is, using the time history of pixels independently to analyse structural motion, as opposed to Lagrangian approaches, where the motion of the structure is tracked in time. The starting point is an existing Eulerian motion magnification method, which consists in decomposing the video frames into a set of spatial scales through a so-called Laplacian pyramid [1]. Each scale - or level - can be amplified independently to reconstruct a magnified motion of the observed structure. The approach proposed here provides two analysis tools or pre-amplification steps. The first tool provides a representation of the global frequency content of a video per pyramid level. This may be further enhanced by applying an angular filter in the spatial frequency domain to each frame of the video before the Laplacian pyramid decomposition, which allows for the identification of the frequency content of the structural vibrations in a particular direction of space. This proposed tool complements the existing Eulerian magnification method by amplifying selectively the levels containing relevant motion information with respect to their frequency content. This magnifies the displacement while limiting the noise contribution. The second tool is a holographic representation of the frequency content of a vibrating structure, yielding a map of the predominant frequency components across the structure. In contrast to the global frequency content representation of the video, this tool provides a local analysis of the periodic gray scale intensity changes of the frame in order to identify the vibrating parts of the structure and their main frequencies. Validation cases are provided and the advantages and limits of the approaches are discussed. The first validation case consists of the frequency content

  2. Vibrational spectral signatures of crystalline cellulose using high resolution broadband sum frequency generation vibrational spectroscopy (HR-BB-SFG-VS)

    SciTech Connect

    Zhang, Libing; Lu, Zhou; Velarde, Luis; Fu, Li; Pu, Yunqiao; Ding, Shi-You; Ragauskas, Arthur; Wang, Hong-Fei; Yang, Bin

    2015-03-03

    Both the C–H and O–H region spectra of crystalline cellulose were studied using the sub-wavenumber high-resolution broadband sum frequency generation vibrational spectroscopy (HR-BB-SFG-VS) for the first time. The resolution of HR-BB-SFG-VS is about 10-times better than conventional scanning SFG-VS and has the capability of measuring the intrinsic spectral lineshape and revealing many more spectral details. With HR-BB-SFG-VS, we found that in cellulose samples from different sources, including Avicel and cellulose crystals isolated from algae Valonia (Iα) and tunicates (Iβ), the spectral signatures in the O–H region were unique for the two allomorphs, i.e. Iα and Iβ, while the spectral signatures in the C–H regions varied in all samples examined. Even though the origin of the different spectral signatures of the crystalline cellulose in the O–H and C–H vibrational frequency regions are yet to be correlated to the structure of cellulose, these results lead to new spectroscopic methods and opportunities to classify and to understand the basic crystalline structures, as well as variations in polymorphism of the crystalline cellulose.

  3. Vibrational spectral signatures of crystalline cellulose using high resolution broadband sum frequency generation vibrational spectroscopy (HR-BB-SFG-VS)

    DOE PAGES

    Zhang, Libing; Lu, Zhou; Velarde, Luis; Fu, Li; Pu, Yunqiao; Ding, Shi-You; Ragauskas, Arthur; Wang, Hong-Fei; Yang, Bin

    2015-03-03

    Both the C–H and O–H region spectra of crystalline cellulose were studied using the sub-wavenumber high-resolution broadband sum frequency generation vibrational spectroscopy (HR-BB-SFG-VS) for the first time. The resolution of HR-BB-SFG-VS is about 10-times better than conventional scanning SFG-VS and has the capability of measuring the intrinsic spectral lineshape and revealing many more spectral details. With HR-BB-SFG-VS, we found that in cellulose samples from different sources, including Avicel and cellulose crystals isolated from algae Valonia (Iα) and tunicates (Iβ), the spectral signatures in the O–H region were unique for the two allomorphs, i.e. Iα and Iβ, while the spectral signaturesmore » in the C–H regions varied in all samples examined. Even though the origin of the different spectral signatures of the crystalline cellulose in the O–H and C–H vibrational frequency regions are yet to be correlated to the structure of cellulose, these results lead to new spectroscopic methods and opportunities to classify and to understand the basic crystalline structures, as well as variations in polymorphism of the crystalline cellulose.« less

  4. Vibrational Spectral Signatures of Crystalline Cellulose Using High Resolution Broadband Sum Frequency Generation Vibrational Spectroscopy (HR-BB-SFG-VS)

    SciTech Connect

    Zhang, Libing; Lu, Zhou; Velarde Ruiz Esparza, Luis A.; Fu, Li; Pu, Yunqiao; Ding, Shi-You; Ragauskas, Art J.; Wang, Hongfei; Yang, Bin

    2015-03-03

    Here we reported the first sub-wavenumber high-resolution broadband sum frequency generation vibrational spectroscopy (HR-BB-SFG-VS) study on both the C-H and O-H region spectra of crystalline cellulose. HR-BB-SFG-VS has about 10 times better resolution than the conventional scanning SFG-VS and is known to be able to measure the intrinsic spectral lineshape and to resolve much more spectral details. With HR-BB-SFG-VS, we found that in cellulose from different sources, including Avicel and cellulose crystals isolated from algae Valonia (Iα) and tunicates (Iβ), the spectral signatures in the OH regions were unique for different allomorphs, i.e. Iα and Iβ, while the spectral signatures in the C-H regions varied in all samples examined. Even though the origin of the different behaviors of the crystalline cellulose in the O-H and C-H vibrational frequency regions is yet to be correlated to the structure of cellulose, these results provided new spectroscopic methods and opportunities to classify and understand the basic crystalline structure, as well as variations, in polymorphism of the crystalline cellulose structure.

  5. A hybrid electromagnetic energy harvesting device for low frequency vibration

    NASA Astrophysics Data System (ADS)

    Jung, Hyung-Jo; Kim, In-Ho; Min, Dong Yi; Sim, Sung-Han; Koo, Jeong-Hoi

    2013-04-01

    An electromagnetic energy harvesting device, which converts a translational base motion into a rotational motion by using a rigid bar having a moving mass pivoted on a hinged point with a power spring, has been recently developed for use of civil engineering structures having low natural frequencies. The device utilizes the relative motion between moving permanent magnets and a fixed solenoid coil in order to harvest electrical power. In this study, the performance of the device is enhanced by introducing a rotational-type generator at a hinged point. In addition, a mechanical stopper, which makes use of an auxiliary energy harvesting part to further improve the efficiency, is incorporated into the device. The effectiveness of the proposed hybrid energy harvesting device based on electromagnetic mechanism is verified through a series of laboratory tests.

  6. Piezoelectric Instruments of High Natural Frequency Vibration Characteristics and Protection Against Interference by Mass Forces

    NASA Technical Reports Server (NTRS)

    Gohlka, Werner

    1943-01-01

    The exploration of the processes accompanying engine combustion demands quick-responding pressure-recording instruments, among which the piezoelectric type has found widespread use because of its especially propitious properties as vibration-recording instruments for high frequencies. Lacking appropriate test methods, the potential errors of piezoelectric recorders in dynamic measurements could only be estimated up to now. In the present report a test method is described by means of which the resonance curves of the piezoelectric pickup can be determined; hence an instrumental appraisal of the vibration characteristics of piezoelectric recorders is obtainable.

  7. Quantitative Sum-Frequency Generation Vibrational Spectroscopy of Molecular Surfaces and Interfaces: Lineshape, Polarization and Orientation

    SciTech Connect

    Wang, Hongfei; Velarde, Luis; Gan, Wei; Fu, Li

    2015-04-01

    Sum-frequency generation vibrational spectroscopy (SFG) can provide detailed information and understanding of molecular vibrational spectroscopy, orientational and conformational structure, and interactions of molecular surfaces and interfaces, through quantitative measurement and analysis. In this review, we present the current status and discuss the main developments on the measurement of intrinsic SFG spectral lineshape, formulations for polarization measurement and orientation analysis of the SFG-VS spectra. The main focus is to present a coherent formulation and discuss the main concepts or issues that can help to make SFG-VS a quantitative analytical and research tool in revealing the chemistry and physics of complex molecular surface and interface.

  8. Vibrational frequencies associated with the carbide ligand in iron butterfly clusters

    SciTech Connect

    Stanghellini, P.L.; Sailor, M.J.; Kuznesof, P.; Whitmire, K.H.; Hriljac, J.A.; Kolis, J.W.; Zheng, Y.; Shriver, D.F.

    1987-09-09

    The vibrational frequencies associated with the exposed carbon atom in several tetranuclear iron carbide clusters with a butterfly arrangement of atoms were investigated by infrared and Raman spectroscopy. Vibrational assignments were confirmed in most cases by /sup 13/C labeling of the carbide carbon atom. The characteristic feature of the iron butterfly carbides is a readily observed band in the infrared spectrum around 900 cm/sup -1/. An approximate normal-coordinate analysis on these molecules yields values of the metal-carbon force constant of about 250 N m/sup -1/. 29 references, 6 figures, 5 tables.

  9. The infrared spectrum of trimethylenemethane. Predictions of in-plane vibrational frequencies from correlated wave functions

    NASA Astrophysics Data System (ADS)

    Blahous, Charles P., III; Xie, Yaoming; Schaefer, Henry F., III

    1990-01-01

    The infrared vibrational spectrum of trimethylenemethane (TMM) is predicted with self-consistent field and configuration interaction methods. The 3A'2 electronic ground state of TMM is described in terms of restricted Hartree-Fock theory and in light of experimental evidence. Analytic gradient methods are employed to optimize theoretical geometries for 3A2 TMM; vibrational frequencies are evaluated via analytic second-derivative techniques (self-consistent-field) and finite differences of analytic gradients (configuration interaction). The resulting IR-spectral predictions are modified to reflect average errors statistically associated with the two theoretical methods.

  10. The infrared spectrum of trimethylenemethane. Predictions of in-plane vibrational frequencies from correlated wave functions

    SciTech Connect

    Blahous, C.P. III; Xie, Y.; Schaefer, H.F. III )

    1990-01-15

    The infrared vibrational spectrum of trimethylenemethane (TMM) is predicted with self-consistent field and configuration interaction methods. The {sup 3}{ital A}{sup {prime}}{sub 2} electronic ground state of TMM is described in terms of restricted Hartree--Fock theory and in light of experimental evidence. Analytic gradient methods are employed to optimize theoretical geometries for {sup 3}{ital A}{sup {prime}}{sub 2} TMM; vibrational frequencies are evaluated via analytic second-derivative techniques (self-consistent-field) and finite differences of analytic gradients (configuration interaction). The resulting IR-spectral predictions are modified to reflect average errors statistically associated with the two theoretical methods.

  11. Two-dimensional resonance frequency tuning approach for vibration-based energy harvesting

    NASA Astrophysics Data System (ADS)

    Dong, Lin; Prasad, M. G.; Fisher, Frank T.

    2016-06-01

    Vibration-based energy harvesting seeks to convert ambient vibrations to electrical energy and is of interest for, among other applications, powering the individual nodes of wireless sensor networks. Generally it is desired to match the resonant frequencies of the device to the ambient vibration source to optimize the energy harvested. This paper presents a two-dimensionally (2D) tunable vibration-based energy harvesting device via the application of magnetic forces in two-dimensional space. These forces are accounted for in the model separately, with the transverse force contributing to the transverse stiffness of the system while the axial force contributes to a change in axial stiffness of the beam. Simulation results from a COMSOL magnetostatic 3D model agree well with the analytical model and are confirmed with a separate experimental study. Furthermore, analysis of the three possible magnetization orientations between the fixed and tuning magnets shows that the transverse parallel magnetization orientation is the most effective with regards to the proposed 2D tuning approach. In all cases the transverse stiffness term is in general significantly larger than the axial stiffness contribution, suggesting that from a tuning perspective it may be possible to use these stiffness contributions for coarse and fine frequency tuning, respectively. This 2D resonant frequency tuning approach extends earlier 1D approaches and may be particularly useful in applications where space constraints impact the available design space of the energy harvester.

  12. Influence of low-frequency vibration on changes of biochemical parameters of living rats

    NASA Astrophysics Data System (ADS)

    Kasprzak, Cezary; Damijan, Zbigniew; Panuszka, Ryszard

    2001-05-01

    The aim of the research was to investigate how some selected biochemical parameters of living rats depend on exposure of low-frequency vibrations. Experiments were run on 30 Wistar rats randomly segregated into three groups: (I) 20 days old (before puberty), (II) 70th day after; (III) control group. The exposure was repeated seven times, for 3 h, at the same time of day. Vibrations applied during the first tests of the experiment had acceleration 1.22 m/s2 and frequency 20 Hz. At the 135th day the rats' bones were a subject of morphometric/biochemical examination. The results of biochemical tests proved decrease in LDL and HDL cholesterol levels for exposed rats as well as the Ca contents in blood plasma. There was evident increasing of Ca in blood plasma in exposed rats for frequency of exposition.

  13. Low frequency collective vibrational spectra of zwitterionic glycine studied by DFT

    NASA Astrophysics Data System (ADS)

    Ma, Shi Hua; Chen, Hua; Cui, Yi Ping

    2012-12-01

    Fourier transform infrared spectrometer and THz-TDS were used to obtain the experimental spectrum of glycine below 600 cm-1, and theoretical results of one or more zwitterionic glycine were calculated by DFT at the basis set of b31yp 6- 31+g(d,p) level based on Gaussian 03 software package in FIR region. There is more reasonable qualitative agreement between the calculated data of crystalline and observed line positions. Detailed assignments of the observed vibrational frequencies are discussed and the origins of some frequencies are analyzed by contrast. The low frequency collective mode of zwitterionic glycine is affected greatly by the intermolecular interaction and hydrogen-bonding effects and their vibrational modes are collective motion.

  14. Low-frequency band gap mechanism of torsional vibration of lightweight elastic metamaterial shafts

    NASA Astrophysics Data System (ADS)

    Li, Lixia; Cai, Anjiang

    2016-07-01

    In this paper, the low-frequency band gap mechanism of torsional vibration is investigated for a kind of light elastic metamaterial (EM) shafts architecture comprised of a radial double-period element periodically as locally resonant oscillators with low frequency property. The dispersion relations are calculated by a method combining the transfer matrix and a lumped-mass method. The theoretical results agree well with finite method simulations, independent of the density of the hard material ring. The effects of the material parameters on the band gaps are further explored numerically. Our results show that in contrast to the traditional EM shaft, the weight of our proposed EM shaft can be reduced by 27% in the same band gap range while the vibration attenuation is kept unchanged, which is very convenient to instruct the potential engineering applications. Finally, the band edge frequencies of the lower band gaps for this light EM shaft are expressed analytically using physical heuristic models.

  15. Dynamic visualization of sub-Angstrom high-frequency surface vibrations

    NASA Astrophysics Data System (ADS)

    Graebner, J. E.; Barber, B. P.; Gammel, P. L.; Greywall, D. S.; Gopani, S.

    2001-03-01

    An optical scanning interferometer for accurate imaging of high-frequency surface vibrations is described. Vertical-displacement (out-of-plane) resolution of the interferometer is ~ 0.003 Åwhile lateral resolution is diffraction limited, typically ~ 0.5 μm. The high-frequency response is limited by the detector to ~ 6 GHz. Both the magnitude and phase are recorded at each point of the scan, so that an accurate measurement of the instantaneous surface shape is obtained. Furthermore, the phase information can be used to make a slow-motion movie of the vibrating surface, allowing one to distinguish between traveling and standing waves. Data and movies will be presented for three examples (a thin-film solidly mounted resonator, a thin-film drumhead resonator, and a SAW device) in the frequency range 4 MHz - 2 GHz.

  16. Coupled analysis of multi-impact energy harvesting from low-frequency wind induced vibrations

    NASA Astrophysics Data System (ADS)

    Zhu, Jin; Zhang, Wei

    2015-04-01

    Energy need from off-grid locations has been critical for effective real-time monitoring and control to ensure structural safety and reliability. To harvest energy from ambient environments, the piezoelectric-based energy-harvesting system has been proven very efficient to convert high frequency vibrations into usable electrical energy. However, due to the low frequency nature of the vibrations of civil infrastructures, such as those induced from vehicle impacts, wind, and waves, the application of a traditional piezoelectric-based energy-harvesting system is greatly restrained since the output power drops dramatically with the reduction of vibration frequencies. This paper focuses on the coupled analysis of a proposed piezoelectric multi-impact wind-energy-harvesting device that can effectively up-convert low frequency wind-induced vibrations into high frequency ones. The device consists of an H-shape beam and four bimorph piezoelectric cantilever beams. The H-shape beam, which can be easily triggered to vibrate at a low wind speed, is originated from the first Tacoma Narrows Bridge, which failed at wind speeds of 18.8 m s-1 in 1940. The multi-impact mechanism between the H-shape beam and the bimorph piezoelectric cantilever beams is incorporated to improve the harvesting performance at lower frequencies. During the multi-impact process, a series of sequential impacts between the H-shape beam and the cantilever beams can trigger high frequency vibrations of the cantilever beams and result in high output power with a considerably high efficiency. In the coupled analysis, the coupled structural, aerodynamic, and electrical equations are solved to obtain the dynamic response and the power output of the proposed harvesting device. A parametric study for several parameters in the coupled analysis framework is carried out including the external resistance, wind speed, and the configuration of the H-shape beam. The average harvested power for the piezoelectric cantilever

  17. Modeling structures and vibrational frequencies for dinitrosyl iron complexes (DNICs) with density functional theory.

    PubMed

    Brothers, Scott M; Darensbourg, Marcetta Y; Hall, Michael B

    2011-09-01

    The biochemical and physiological importance of nitric oxide (NO) in signaling and vasodilation has been studied for several decades. The discovery of both protein-bound and free low molecular weight dinitrosyl iron complexes (DNICs) suggests that such compounds might play roles in biological NO storage and transport. These complexes have important distinguishing spectroscopic features, including EPR and Mössbauer spectra, and NO vibrational frequencies (ν((NO))). The latter are particularly sensitive to modifications of the ligand environment and metal oxidation states. Examinations of functionals and basis sets delineate their effect on the NO vibrational frequencies and allow development of a methodology to calculate these frequencies in other DNICs. Three complexes of the form (L)(CO)Fe(NO)(2) (L = CO, N,N'-dimethyl-imidazol-2-ylidene (IMe) or 1-methylimidazole (MeImid)), where {Fe(NO)(2)}(10) is in its reduced form, have been used to calibrate the vibrational frequencies. The functional BP86 paired with a basis set of SDD/ECP on the metal and 6-311++G(d,p) on the ligand atoms exhibits the most accurate results, with deviations from experimental vibrational frequencies of no more than ±40 cm(-1). Subsequent investigations were performed on a series of diiron trinitrosyl complexes of the form {Fe(NO)}(7)-{Fe(NO)(2)}(9) bridged by sulfurs, namely, [(ON)Fe(μ-S,S-C(6)H(4))(2)Fe(NO)(2)](-), [Fe(NO)(2){Fe(NS(3))(NO)}-μ-S,S'], and [(ON)Fe(bme-dach)Fe(NO)(2)-μ-S,S'](+), with the ideal functional/basis set pair determined via the aforementioned test set. The ground state energetics (singlet/triplet/singlet, respectively), geometric parameters, and nitrosyl vibrational frequencies were calculated. The results for the former two complexes correlated well with the experimental work, and in contrast with what was reported in an earlier computational study, a stable triplet ground state structure was optimized for [Fe(NO)(2){Fe(NS(3))(NO)}-μ-S,S']. For [(ON

  18. Enhanced-resolution image restoration from a sequence of low-frequency vibrated images by use of convex projections.

    PubMed

    Stern, A; Porat, Y; Ben-Dor, A; Kopeika, N S

    2001-09-10

    An algorithm to increase the spatial resolution of digital video sequences captured with a camera that is subject to mechanical vibration is developed. The blur caused by vibration of the camera is often the primary cause for image degradation. We address the degradation caused by low-frequency vibrations (vibrations for which the exposure time is less than the vibration period). The blur caused by low-frequency vibrations differs from other types by having a random shape and displacement. The different displacement of each frame makes the approach used in superresolution (SR) algorithms suitable for resolution enhancement. However, SR algorithms that were developed for general types of blur should be adapted to the specific characteristics of low-frequency vibration blur. We use the method of projection onto convex sets together with a motion estimation method specially adapted to low-frequency vibration blur characteristics. We also show that the random blur characterizing low-frequency vibration requires selection of the frames prior to processing. The restoration performance as well as the frame selection criteria is dependent mainly on the motion estimation precision.

  19. Theory and experiment research for ultra-low frequency maglev vibration sensor.

    PubMed

    Zheng, Dezhi; Liu, Yixuan; Guo, Zhanshe; Zhao, Xiaomeng; Fan, Shangchun

    2015-10-01

    A new maglev sensor is proposed to measure ultra-low frequency (ULF) vibration, which uses hybrid-magnet levitation structure with electromagnets and permanent magnets as the supporting component, rather than the conventional spring structure of magnetoelectric vibration sensor. Since the lower measurement limit needs to be reduced, the equivalent bearing stiffness coefficient and the equivalent damping coefficient are adjusted by the sensitivity unit structure of the sensor and the closed-loop control system, which realizes both the closed-loop control and the solving algorithms. A simple sensor experimental platform is then assembled based on a digital hardware system, and experimental results demonstrate that the lower measurement limit of the sensor is increased to 0.2 Hz under these experimental conditions, indicating promising results of the maglev sensor for ULF vibration measurements. PMID:26520975

  20. Combined Amplitude and Frequency Measurements for Non-Contacting Turbomachinery Blade Vibration

    NASA Technical Reports Server (NTRS)

    Platt, Michael J. (Inventor); Jagodnik, John 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.

  1. Frontside-micromachined planar piezoresistive vibration sensor: Evaluating performance in the low frequency test range

    NASA Astrophysics Data System (ADS)

    Zhang, Lan; Lu, Jian; Takagi, Hideki; Maeda, Ryutaro

    2014-01-01

    Using a surface piezoresistor diffusion method and front-side only micromachining process, a planar piezoresistive vibration sensor was successfully developed with a simple structure, lower processing cost and fewer packaging difficulties. The vibration sensor had a large sector proof mass attached to a narrow flexure. Optimization of the boron diffusion piezoresistor placed on the edge of the narrow flexure greatly improved the sensitivity. Planar vibration sensors were fabricated and measured in order to analyze the effects of the sensor dimensions on performance, including the values of flexure width and the included angle of the sector. Sensitivities of fabricated planar sensors of 0.09-0.46 mV/V/g were measured up to a test frequency of 60 Hz. The sensor functioned at low voltages (<3 V) and currents (<1 mA) with a high sensitivity and low drift. At low background noise levels, the sensor had performance comparable to a commercial device.

  2. Frontside-micromachined planar piezoresistive vibration sensor: Evaluating performance in the low frequency test range

    SciTech Connect

    Zhang, Lan; Lu, Jian Takagi, Hideki; Maeda, Ryutaro

    2014-01-15

    Using a surface piezoresistor diffusion method and front-side only micromachining process, a planar piezoresistive vibration sensor was successfully developed with a simple structure, lower processing cost and fewer packaging difficulties. The vibration sensor had a large sector proof mass attached to a narrow flexure. Optimization of the boron diffusion piezoresistor placed on the edge of the narrow flexure greatly improved the sensitivity. Planar vibration sensors were fabricated and measured in order to analyze the effects of the sensor dimensions on performance, including the values of flexure width and the included angle of the sector. Sensitivities of fabricated planar sensors of 0.09–0.46 mV/V/g were measured up to a test frequency of 60 Hz. The sensor functioned at low voltages (<3 V) and currents (<1 mA) with a high sensitivity and low drift. At low background noise levels, the sensor had performance comparable to a commercial device.

  3. Theory and experiment research for ultra-low frequency maglev vibration sensor

    SciTech Connect

    Zheng, Dezhi; Liu, Yixuan Guo, Zhanshe; Fan, Shangchun; Zhao, Xiaomeng

    2015-10-15

    A new maglev sensor is proposed to measure ultra-low frequency (ULF) vibration, which uses hybrid-magnet levitation structure with electromagnets and permanent magnets as the supporting component, rather than the conventional spring structure of magnetoelectric vibration sensor. Since the lower measurement limit needs to be reduced, the equivalent bearing stiffness coefficient and the equivalent damping coefficient are adjusted by the sensitivity unit structure of the sensor and the closed-loop control system, which realizes both the closed-loop control and the solving algorithms. A simple sensor experimental platform is then assembled based on a digital hardware system, and experimental results demonstrate that the lower measurement limit of the sensor is increased to 0.2 Hz under these experimental conditions, indicating promising results of the maglev sensor for ULF vibration measurements.

  4. Theory and experiment research for ultra-low frequency maglev vibration sensor

    NASA Astrophysics Data System (ADS)

    Zheng, Dezhi; Liu, Yixuan; Guo, Zhanshe; Zhao, Xiaomeng; Fan, Shangchun

    2015-10-01

    A new maglev sensor is proposed to measure ultra-low frequency (ULF) vibration, which uses hybrid-magnet levitation structure with electromagnets and permanent magnets as the supporting component, rather than the conventional spring structure of magnetoelectric vibration sensor. Since the lower measurement limit needs to be reduced, the equivalent bearing stiffness coefficient and the equivalent damping coefficient are adjusted by the sensitivity unit structure of the sensor and the closed-loop control system, which realizes both the closed-loop control and the solving algorithms. A simple sensor experimental platform is then assembled based on a digital hardware system, and experimental results demonstrate that the lower measurement limit of the sensor is increased to 0.2 Hz under these experimental conditions, indicating promising results of the maglev sensor for ULF vibration measurements.

  5. Theory and experiment research for ultra-low frequency maglev vibration sensor.

    PubMed

    Zheng, Dezhi; Liu, Yixuan; Guo, Zhanshe; Zhao, Xiaomeng; Fan, Shangchun

    2015-10-01

    A new maglev sensor is proposed to measure ultra-low frequency (ULF) vibration, which uses hybrid-magnet levitation structure with electromagnets and permanent magnets as the supporting component, rather than the conventional spring structure of magnetoelectric vibration sensor. Since the lower measurement limit needs to be reduced, the equivalent bearing stiffness coefficient and the equivalent damping coefficient are adjusted by the sensitivity unit structure of the sensor and the closed-loop control system, which realizes both the closed-loop control and the solving algorithms. A simple sensor experimental platform is then assembled based on a digital hardware system, and experimental results demonstrate that the lower measurement limit of the sensor is increased to 0.2 Hz under these experimental conditions, indicating promising results of the maglev sensor for ULF vibration measurements.

  6. Statistics and Properties of Low-Frequency Vibrational Modes in Structural Glasses.

    PubMed

    Lerner, Edan; Düring, Gustavo; Bouchbinder, Eran

    2016-07-15

    Low-frequency vibrational modes play a central role in determining various basic properties of glasses, yet their statistical and mechanical properties are not fully understood. Using extensive numerical simulations of several model glasses in three dimensions, we show that in systems of linear size L sufficiently smaller than a crossover size L_{D}, the low-frequency tail of the density of states follows D(ω)∼ω^{4} up to the vicinity of the lowest Goldstone mode frequency. We find that the sample-to-sample statistics of the minimal vibrational frequency in systems of size Lfrequency modes are spatially quasilocalized and that their localization and associated quartic anharmonicity are largely frequency independent. The effect of preparation protocols on the low-frequency modes is elucidated, and a number of glassy length scales are briefly discussed. PMID:27472122

  7. Temperature compensation method for the resonant frequency of a differential vibrating accelerometer using electrostatic stiffness control

    NASA Astrophysics Data System (ADS)

    Lee, Jungshin; Rhim, Jaewook

    2012-09-01

    Differential vibrating accelerometer (DVA) is a resonant-type sensor which detects the change in the resonant frequency in the presence of acceleration input, i.e. inertial loading. However, the resonant frequency of micromachined silicon resonators is sensitive to the temperature change as well as the input acceleration. Therefore, to design a high-precision vibrating accelerometer, the temperature sensitivity of the resonant frequency has to be predicted and compensated accurately. In this study, a temperature compensation method for resonant frequency is proposed which controls the electrostatic stiffness of the dual-ended tuning fork (DETF) using the temperature-dependent dc voltage between the parallel plate electrodes. To do this, the electromechanical model is derived first to predict the change in the electrostatic stiffness and the resonant frequency resulting from the dc voltage between the resonator and the electrodes. Next, the temperature sensitivity of the resonant frequency is modeled, estimated and compared with the measured values. Then it is shown that the resonant frequency of the DETF can be kept constant in the operating temperature range by applying the temperature-dependent driving voltage to the parallel plate electrodes. The proposed method is validated through experiment.

  8. Measurements of high frequency vibration using fiber Bragg grating sensors packaged on PZT plate

    NASA Astrophysics Data System (ADS)

    Fang, Qiaofeng; Chen, Wentao; Yin, Zhenyu; Liu, Yunqi

    2014-11-01

    We demonstrate the fiber Bragg grating (FBG) vibration sensors working at a frequency up to 900 kHz. The FBGs were surface-mounted on the piezoelectric (PZT) ceramic, which is used as the vibration sensor head. A nonlinear response was measured with a periodically strong response at the frequencies of 1 kHz, 5 kHz, 12 kHz, 40 kHz, 70 kHz and 400 kHz. Four kind of polymer were used to package the FBG on the PZT plate. The gratings have similar pattern of vibration response with different deviation on the output voltage. The FBGs packaged with the polymer 705B and EPO-TEK 353ND were found to have a better response at lower frequency, while the FBGs packaged with the polymer T120-023-C2 and TRA-BOND F112 have a better response at higher frequency. The sensors could be developed for the real-time monitoring of the large infrastructure.

  9. Wide operation frequency band magnetostrictive vibration power generator using nonlinear spring constant by permanent magnet

    NASA Astrophysics Data System (ADS)

    Furumachi, S.; Ueno, T.

    2016-04-01

    We study magnetostrictive vibration based power generator using iron-gallium alloy (Galfenol). The generator is advantages over conventional, such as piezoelectric material in the point of high efficiency highly robust and low electrical impedance. Generally, the generator exhibits maximum power when its resonant frequency matches the frequency of ambient vibration. In other words, the mismatch of these frequencies results in significant decrease of the output. One solution is making the spring characteristics nonlinear using magnetic force, which distorts the resonant peak toward higher or lower frequency side. In this paper, vibrational generator consisting of Galfenol plate of 6 by 0.5 by 13 mm wound with coil and U shape-frame accompanied with plates and pair of permanent magnets was investigated. The experimental results show that lean of resonant peak appears attributed on the non-linear spring characteristics, and half bandwidth with magnets is 1.2 times larger than that without. It was also demonstrated that the addition of proof mass is effective to increase the sensitivity but also the bandwidth. The generator with generating power of sub mW order is useful for power source of wireless heath monitoring for bridge and factory machine.

  10. Control of fluid flow during Bridgman crystal growth using low-frequency vibrational stirring

    NASA Astrophysics Data System (ADS)

    Zawilski, Kevin Thomas

    The goal of this research program was to develop an in depth understanding of a promising new method for stirring crystal growth melts called coupled vibrational stirring (CVS). CVS is a mixing technique that can be used in sealed systems and produces rapid mixing through vortex flows. Under normal operating conditions, CVS uses low-frequency vibrations to move the growth crucible along a circular path, producing a surface wave and convection in the melt. This research focused on the application of CVS to the vertical Bridgman technique. CVS generated flows were directly studied using a physical modeling system containing water/glycerin solutions. Sodium nitrate was chosen as a model growth system because the growth process could be directly observed using a transparent furnace. Lead magnesium niobate-lead titanate (PMNT) was chosen as the third system because of its potential application for high performance solid state transducers and actuators. In this study, the critical parameters for controlling CVS flows in cylindrical Bridgman systems were established. One of the most important results obtained was the dependence of an axial velocity gradient on the vibrational frequency. By changing the frequency, the intensity of fluid flow at a given depth can be easily manipulated. The intensity of CVS flows near the crystal-melt interface was found to be important. When flow intensity near the interface increased during growth, large growth rate fluctuations and significant changes in interface shape were observed. To eliminate such fluctuations, a constant flow rate near the crystal-melt interface was maintained by decreasing the vibrational frequency. A continuous frequency ramp was found to be essential to grow crystals of good quality under strong CVS flows. CVS generated flows were also useful in controlling the shape of the growth interface. In the sodium nitrate system without stirring, high growth rates produced a very concave interface. By adjusting the flow

  11. Vibrational spectra of trimethylsilanol. The problem of the assignment of the SiOH group frequencies

    NASA Astrophysics Data System (ADS)

    Ignatyev, Igor S.; Partal, F.; López González, J. J.; Sundius, Tom

    2004-04-01

    The assignment of the SiOH group vibrations of trimethylsilanol, which is still controversial, is proposed. This assignment is based on theoretical B3LYP force field scaled using the constants of the (CH 3) 3Si group optimized to fit experimental vibrational frequencies of (CH 3) 3SiF and (CD 3) 3SiF molecules as well as the OH stretching scale factor from methanol. The ab initio force field defined in this way gives a good agreement of the theoretical vibrational frequencies of trimethylsilanol with the positions of IR and Raman bands observed in the gas phase. This force field predicts the greatest contribution of the δ SiOH coordinates to the vibration with frequency of 804 cm -1. The elimination of the coupling of the SiOH deformation with methyl rocking modes by the normal coordinate treatment of (CD 3) 3SiOH gives 832 cm -1 for silanol deformation which is in a good agreement with the 834 cm -1 value proposed earlier for the bending mode of free silanol groups. The geometry and force field of the open chain H 3SiOH trimer is computed to model the change of the δ SiOH frequencies upon formation of the hydrogen-bonded polymers. This model predicts a significant shift of SiOH bending frequencies to the 1000-1200 cm -1 range while those of SiOD to the 800-850 cm -1 range. These predictions allow us to ascribe the 1087 cm -1 band observed in the IR spectrum of crystalline (CH 3) 3SiOH and the Raman 775 cm -1 band of the liquid (CH 3) 3SiOD to deformations of the hydrogen-bonded silanol groups.

  12. Investigations of the low frequency modes of ferric cytochrome c using vibrational coherence spectroscopy.

    PubMed

    Karunakaran, Venugopal; Sun, Yuhan; Benabbas, Abdelkrim; Champion, Paul M

    2014-06-12

    Femtosecond vibrational coherence spectroscopy is used to investigate the low frequency vibrational dynamics of the electron transfer heme protein, cytochrome c (cyt c). The vibrational coherence spectra of ferric cyt c have been measured as a function of excitation wavelength within the Soret band. Vibrational coherence spectra obtained with excitation between 412 and 421 nm display a strong mode at ~44 cm(-1) that has been assigned to have a significant contribution from heme ruffling motion in the electronic ground state. This assignment is based partially on the presence of a large heme ruffling distortion in the normal coordinate structural decomposition (NSD) analysis of the X-ray crystal structures. When the excitation wavelength is moved into the ~421-435 nm region, the transient absorption increases along with the relative intensity of two modes near ~55 and 30 cm(-1). The intensity of the mode near 44 cm(-1) appears to minimize in this region and then recover (but with an opposite phase compared to the blue excitation) when the laser is tuned to 443 nm. These observations are consistent with the superposition of both ground and excited state coherence in the 421-435 nm region due to the excitation of a weak porphyrin-to-iron charge transfer (CT) state, which has a lifetime long enough to observe vibrational coherence. The mode near 55 cm(-1) is suggested to arise from ruffling in a transient CT state that has a less ruffled heme due to its iron d(6) configuration.

  13. Low frequency vibration induced streaming in a Hele-Shaw cell

    SciTech Connect

    Costalonga, M.; Brunet, P.; Peerhossaini, H.

    2015-01-15

    When an acoustic wave propagates in a fluid, it can generate a second order flow whose characteristic time is much longer than the period of the wave. Within a range of frequency between ten and several hundred Hz, a relatively simple and versatile way to generate streaming flow is to put a vibrating object in the fluid. The flow develops vortices in the viscous boundary layer located in the vicinity of the source of vibrations, leading in turn to an outer irrotational streaming called Rayleigh streaming. Because the flow originates from non-linear time-irreversible terms of the Navier-Stokes equation, this phenomenon can be used to generate efficient mixing at low Reynolds number, for instance in confined geometries. Here, we report on an experimental study of such streaming flow induced by a vibrating beam in a Hele-Shaw cell of 2 mm span using long exposure flow visualization and particle-image velocimetry measurements. Our study focuses especially on the effects of forcing frequency and amplitude on flow dynamics. It is shown that some features of this flow can be predicted by simple scaling arguments and that this vibration-induced streaming facilitates the generation of vortices.

  14. Three-dimensional piezoelectric vibration energy harvester using spiral-shaped beam with triple operating frequencies.

    PubMed

    Zhao, Nian; Yang, Jin; Yu, Qiangmo; Zhao, Jiangxin; Liu, Jun; Wen, Yumei; Li, Ping

    2016-01-01

    This work has demonstrated a novel piezoelectric energy harvester without a complex structure and appended component that is capable of scavenging vibration energy from arbitrary directions with multiple resonant frequencies. In this harvester, a spiral-shaped elastic thin beam instead of a traditional thin cantilever beam was adopted to absorb external vibration with arbitrary direction in three-dimensional (3D) spaces owing to its ability to bend flexibly and stretch along arbitrary direction. Furthermore, multiple modes in the elastic thin beam contribute to a possibility to widen the working bandwidth with multiple resonant frequencies. The experimental results show that the harvester was capable of scavenging the vibration energy in 3D arbitrary directions; they also exhibited triple power peaks at about 16 Hz, 21 Hz, and 28 Hz with the powers of 330 μW, 313 μW, and 6 μW, respectively. In addition, human walking and water wave energies were successfully converted into electricity, proving that our harvester was practical to scavenge the time-variant or multi-directional vibration energies in our daily life. PMID:26827346

  15. Three-dimensional piezoelectric vibration energy harvester using spiral-shaped beam with triple operating frequencies

    NASA Astrophysics Data System (ADS)

    Zhao, Nian; Yang, Jin; Yu, Qiangmo; Zhao, Jiangxin; Liu, Jun; Wen, Yumei; Li, Ping

    2016-01-01

    This work has demonstrated a novel piezoelectric energy harvester without a complex structure and appended component that is capable of scavenging vibration energy from arbitrary directions with multiple resonant frequencies. In this harvester, a spiral-shaped elastic thin beam instead of a traditional thin cantilever beam was adopted to absorb external vibration with arbitrary direction in three-dimensional (3D) spaces owing to its ability to bend flexibly and stretch along arbitrary direction. Furthermore, multiple modes in the elastic thin beam contribute to a possibility to widen the working bandwidth with multiple resonant frequencies. The experimental results show that the harvester was capable of scavenging the vibration energy in 3D arbitrary directions; they also exhibited triple power peaks at about 16 Hz, 21 Hz, and 28 Hz with the powers of 330 μW, 313 μW, and 6 μW, respectively. In addition, human walking and water wave energies were successfully converted into electricity, proving that our harvester was practical to scavenge the time-variant or multi-directional vibration energies in our daily life.

  16. Vasodilatation in human skin induced by low-amplitude high-frequency vibration.

    PubMed

    Skoglund, C R

    1989-08-01

    Vasomotor effects in human skin induced by vibration of low amplitude (10-25 microns) and high frequency (150-250 Hz) have been studied by using skin temperature changes as an approximative measure of variations in skin blood flow. In all tested areas of the body surface, including the face, low-amplitude high-frequency vibration regularly induces vasodilatation. The spatial distribution of the temperature changes induced from different sites of stimulation was studied by infrared thermography. The latencies of the temperature changes, determined by thermistor recordings, were found to vary with site of stimulation and stimulus parameters. The increase in temperature to a given stimulus is greater the lower the prevalent skin temperature, i.e. the increase in blood flow is larger the greater the initial vasomotor tone. The results are in accordance with the view that the vasodilatation is due to a reflex inhibition of pre-existent vasomotor tone in the skin by the afferent inflow from vibration-sensitive mechanoreceptors. High-amplitude vibration (100-200 microns), performed in a few comparative experiments, caused vasoconstriction.

  17. The molecular structure, vibrational force field, spectral frequencies, and infrared intensities of CH 3POF 2

    NASA Astrophysics Data System (ADS)

    von Carlowitz, Sunhild; Zeil, Werner; Pulay, Pðer; Boggs, James E.

    The molecular structure of CH 3POF 2 has been determined by MO-LCAO-SCF single determinant calculations using split valence shell basis sets with polarization functions on phosphorus. Interpretation of the results was aided by similar structural calculations on CH 3POH 2, CH 3PF 2, CH 3PH 2 and POF 3. In all cases, geometry optimization was performed by the gradient method using the TEXAS program. Comparison with experimental microwave results for CH 3POF 2 reveals an apparent error of interpretation in the experimental study leading to a radically incorrect angular distribution of bonds around the phosphorus atom. The vibrational force field of CH 3POF 2 has been determined by numerical differentiation of analytically determined energy gradients and used to compute the molecular vibrational spectrum and to provide approximate mode descriptions of the vibrational transitions. Agreement between the calculated and observed frequencies is reasonable and can be made very satisfactory by evaluation of a small number of scale factors to remove the systematic error common to vibrational frequencies calculated at this level of approximation. Dipole moment derivatives are also calculated and used to predict IR intensities.

  18. Three-dimensional piezoelectric vibration energy harvester using spiral-shaped beam with triple operating frequencies.

    PubMed

    Zhao, Nian; Yang, Jin; Yu, Qiangmo; Zhao, Jiangxin; Liu, Jun; Wen, Yumei; Li, Ping

    2016-01-01

    This work has demonstrated a novel piezoelectric energy harvester without a complex structure and appended component that is capable of scavenging vibration energy from arbitrary directions with multiple resonant frequencies. In this harvester, a spiral-shaped elastic thin beam instead of a traditional thin cantilever beam was adopted to absorb external vibration with arbitrary direction in three-dimensional (3D) spaces owing to its ability to bend flexibly and stretch along arbitrary direction. Furthermore, multiple modes in the elastic thin beam contribute to a possibility to widen the working bandwidth with multiple resonant frequencies. The experimental results show that the harvester was capable of scavenging the vibration energy in 3D arbitrary directions; they also exhibited triple power peaks at about 16 Hz, 21 Hz, and 28 Hz with the powers of 330 μW, 313 μW, and 6 μW, respectively. In addition, human walking and water wave energies were successfully converted into electricity, proving that our harvester was practical to scavenge the time-variant or multi-directional vibration energies in our daily life.

  19. Novel Euler-LaCoste linkage as a very low frequency vertical vibration isolator.

    PubMed

    Hosain, M A; Sirr, A; Ju, L; Blair, D G

    2012-08-01

    LaCoste linkage vibration isolators have shown excellent performance for ultra-low frequency vertical vibration isolation. However, such isolators depend on the use of conventional pre-stressed coil springs, which suffer from creep. Here, we show that compressional Euler springs can be configured to create a stable tension unit for use in a LaCoste structure. In a proof of concept experiment, we demonstrate a vertical resonance frequency of 0.15 Hz in an Euler-LaCoste configuration with 200 mm height. The system enables the use of very low creep maraging steel as spring elements to eliminate the creep while minimising spring mass and reducing the effect of parasitic resonances. Larger scale systems with optimized Euler spring boundary conditions should achieve performance suitable for applications on third generation gravitational wave detectors such as the proposed Einstein telescope.

  20. Novel Euler-LaCoste linkage as a very low frequency vertical vibration isolator

    NASA Astrophysics Data System (ADS)

    Hosain, M. A.; Sirr, A.; Ju, L.; Blair, D. G.

    2012-08-01

    LaCoste linkage vibration isolators have shown excellent performance for ultra-low frequency vertical vibration isolation. However, such isolators depend on the use of conventional pre-stressed coil springs, which suffer from creep. Here, we show that compressional Euler springs can be configured to create a stable tension unit for use in a LaCoste structure. In a proof of concept experiment, we demonstrate a vertical resonance frequency of 0.15 Hz in an Euler-LaCoste configuration with 200 mm height. The system enables the use of very low creep maraging steel as spring elements to eliminate the creep while minimising spring mass and reducing the effect of parasitic resonances. Larger scale systems with optimized Euler spring boundary conditions should achieve performance suitable for applications on third generation gravitational wave detectors such as the proposed Einstein telescope.

  1. An Accurate Quartic Force Field and Vibrational Frequencies for HNO and DNO

    NASA Technical Reports Server (NTRS)

    Dateo, Christopher E.; Lee, Timothy J.; Schwenke, David W.

    1994-01-01

    An accurate ab initio quartic force field for HNO has been determined using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, CCSD(T), in conjunction with the correlation consistent polarized valence triple zeta (cc-pVTZ) basis set. Improved harmonic frequencies were determined with the cc-pVQZ basis set. Fundamental vibrational frequencies were determined using a second-order perturbation theory analysis and also using variational calculations. The N-0 stretch and bending fundamentals are determined well from both vibrational analyses. The H-N stretch, however, is shown to have an unusually large anharmonic correction, and is not well determined using second-order perturbation theory. The H-N fundamental is well determined from the variational calculations, demonstrating the quality of the ab initio quartic force field. The zero-point energy of HNO that should be used in isodesmic reactions is also discussed.

  2. Optical heterodyne micro-vibration measurement based on all-fiber acousto-optic frequency shifter.

    PubMed

    Zhang, Wending; Gao, Wei; Huang, Ligang; Mao, Dong; Jiang, Biqiang; Gao, Feng; Yang, Dexing; Zhang, Guoquan; Xu, Jingjun; Zhao, Jianlin

    2015-06-29

    An all-fiber optical heterodyne detection configuration was proposed based on an all-fiber acousto-optic structure, which acted as both frequency shifter and coupler at the same time. The vibration waveform within a frequency range between 1 Hz to 200 kHz of a piezoelectric mirror was measured using this optical heterodyne detection system. The minimal measurable vibration amplitude and resolution are around 6 pm and 1 pm in the region of tens to hundreds of kilohertz, respectively. The configuration has advantages of compact size, high accuracy and non-contact measurement. Moreover, it is of a dynamically adjustable signal-to-noise ratio to adapt different surface with different reflections in the measurement, which will improve the usage efficiency of the light power. PMID:26191765

  3. Analytical Method for Reduction of Residual Stress Using Low Frequency and Ultrasonic Vibrations

    NASA Astrophysics Data System (ADS)

    Aoki, Shigeru; Kurita, Katsumi; Koshimizu, Shigeomi; Nishimura, Tadashi; Hiroi, Tetsumaro; Hirai, Seiji

    Welding is widely used for construction of many structures. It is well known that residual stress is generated near the bead because of locally given heat. Tensile residual stress on the surface degrades fatigue strength. On the other hand, welding is used for repair of mold and die. In this case, reduction of residual stress is required because of protection from crack of welded part in mold and die. In this paper, a new method for reduction of residual stress of welded joint is proposed for repair welding of mold and die. In this method, low frequency and ultrasonic vibrations are used during welding. Thick plates are used as specimens of mold and die. Residual stresses are reduced when low frequency and ultrasonic vibrations are used during welding. Experimental results are examined by simulation method using an analytical model. One mass model considering plastic deformation is used as an analytical model. Experimental results are demonstrated by simulation method.

  4. Surface vibrational modes of alpha-quartz(0001) probed by sum-frequency spectroscopy.

    PubMed

    Liu, Wei-Tao; Shen, Y R

    2008-07-01

    Infrared-visible sum-frequency spectroscopy was used to probe surface vibrations of alpha-quartz(0001) under ambient conditions. Two modes at 880 and 980 cm(-1) were observed and identified as arising from Si-O-Si and Si-OH structures of the surface. Heat treatment and hydroxylation could convert Si-OH to Si-O-Si and vice versa. The technique is generally applicable to studies of surface phonons of other oxides, semiconductors, and insulators. PMID:18764125

  5. Low-frequency interlayer vibration modes in two-dimensional layered materials

    NASA Astrophysics Data System (ADS)

    Ji, Jianting; Dong, Shan; Zhang, Anmin; Zhang, Qingming

    2016-06-01

    Two-dimensional (2D) layered materials have been attracted tremendous research interest because of their novel photoelectric properties. If a single atomic layer instead of individual atoms is taken as a rigid motion object, two unique interlayer vibrations, i.e. compression/breathing and shear motions, at ultra-low frequencies can be expected and actually have been observed in many layered materials. The vibrations stem from the interlayer van der Waals interaction and can be well described by a conventional linear-chain model in most cases. The vibration frequencies strongly depend on layer thickness, which enables an accurate determination of layer numbers. A quick and nondestructive determination of flake thickness is particularly important for the materials, since the physical properties can be dramatically changed in the cases of several atomic layers. As a measure of interlayer coupling, the low-frequency modes are also sensitive to the stacking methods of atomic layers and the overlapping of different kinds of 2D materials. This allows the modes to play a key role in the applications like van der Waals heterojunctions. In this paper, we will give a brief review on the experimental observations and theoretical understanding of the interlayer modes in several typical 2D systems, as well as their actual and potential applications.

  6. Analysis of vibration and frequency transmission of high speed EMU with flexible model

    NASA Astrophysics Data System (ADS)

    Ren, Zun-Song; Yang, Guang; Wang, Shan-Shan; Sun, Shou-Guang

    2014-12-01

    When the operation speed of the high-speed train increases and the weight of the carbody becomes lighter, not only does the sensitivity of the wheel/rail contact get higher, but also the vibration frequency range of the vehicle system gets enlarged and more frequencies are transmitted from the wheelset to the carbody. It is important to investigate the vibration characteristics and the dynamic frequency transmission from the wheel/rail interface to the carbody of the high-speed electric multi-uint (EMU). An elastic highspeed vehicle dynamics model is established in which the carbody, bogieframes, and wheelsets are all dealt with as flexible body. A rigid high-speed vehicle dynamics model is set up to compare with the simulation results of the elastic model. In the rigid vehicle model, the carbody, bogieframes and wheelsets are treated as rigid component while the suspension and structure parameters are the same as used in the elastic model. The dynamic characteristic of the elastic high speed vehicle is investigated in time and frequency domains and the difference of the acceleration, frequency distribution and transmission of the two types of models are presented. The results show that the spectrumpower density of the vehicle decreases from the wheelset to the carbody and the acceleration transmission ratio is approximately from 1% to 10% for each suspension system. The frequency of the wheelset rotation is evident in the vibration of the flexible model and is transmitted from the wheelset to the bogieframe and to the carbody. The results of the flexible model are more reasonable than that of the rigid model. A field test data of the high speed train are presented to verify the simulation results. It shows that the simulation results are coincidentwith the field test data.

  7. A scaling approach for the prediction of high-frequency mean responses of vibrating systems.

    PubMed

    Li, Xianhui

    2010-05-01

    This analysis presents a scaling approach to predict high-frequency mean responses of vibrating systems. The basis of the approach lies in the dynamic similitude between the original systems and the scaled models. A general scaling law is formulated using Skudrzyk's mean-value theorem and its specific form is derived for the case of a flexural plate. Modal density is scaled down to reduce the computational cost in the high-frequency mean response prediction. Different scaling procedures are numerically experimented and some insights are given about the accuracy of the scaling approach as compared with a dense finite element analysis. PMID:21117716

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

    NASA Astrophysics Data System (ADS)

    Zhu, Bo; Zhao, Hongwei; Zhao, Dan; Zhang, Peng; Yang, Yihan; Han, Lei; Kui, Hailin

    2016-03-01

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

  9. Vibration Sensor Data Denoising Using a Time-Frequency Manifold for Machinery Fault Diagnosis

    PubMed Central

    He, Qingbo; Wang, Xiangxiang; Zhou, Qiang

    2014-01-01

    Vibration sensor data from a mechanical system are often associated with important measurement information useful for machinery fault diagnosis. However, in practice the existence of background noise makes it difficult to identify the fault signature from the sensing data. This paper introduces the time-frequency manifold (TFM) concept into sensor data denoising and proposes a novel denoising method for reliable machinery fault diagnosis. The TFM signature reflects the intrinsic time-frequency structure of a non-stationary signal. The proposed method intends to realize data denoising by synthesizing the TFM using time-frequency synthesis and phase space reconstruction (PSR) synthesis. Due to the merits of the TFM in noise suppression and resolution enhancement, the denoised signal would have satisfactory denoising effects, as well as inherent time-frequency structure keeping. Moreover, this paper presents a clustering-based statistical parameter to evaluate the proposed method, and also presents a new diagnostic approach, called frequency probability time series (FPTS) spectral analysis, to show its effectiveness in fault diagnosis. The proposed TFM-based data denoising method has been employed to deal with a set of vibration sensor data from defective bearings, and the results verify that for machinery fault diagnosis the method is superior to two traditional denoising methods. PMID:24379045

  10. Whole Body Vibration at Different Exposure Frequencies: Infrared Thermography and Physiological Effects

    PubMed Central

    Sonza, Anelise; Robinson, Caroline C.; Achaval, Matilde; Zaro, Milton A.

    2015-01-01

    The aim of this study was to investigate the effects of whole body vibration (WBV) on physiological parameters, cutaneous temperature, tactile sensitivity, and balance. Twenty-four healthy adults (25.3 ± 2.6 years) participated in four WBV sessions. They spent 15 minutes on a vibration platform in the vertical mode at four different frequencies (31, 35, 40, and 44 Hz) with 1 mm of amplitude. All variables were measured before and after WBV exposure. Pressure sensation in five anatomical regions and both feet was determined using Von Frey monofilaments. Postural sway was measured using a force plate. Cutaneous temperature was obtained with an infrared camera. WBV influences the discharge of the skin touch-pressure receptors, decreasing sensitivity at all measured frequencies and foot regions (P ≤ 0.05). Regarding balance, no differences were found after 20 minutes of WBV at frequencies of 31 and 35 Hz. At 40 and 44 Hz, participants showed higher anterior-posterior center of pressure (COP) velocity and length. The cutaneous temperature of the lower limbs decreased during and 10 minutes after WBV. WBV decreases touch-pressure sensitivity at all measured frequencies 10 min after exposure. This may be related to the impaired balance at higher frequencies since these variables have a role in maintaining postural stability. Vasoconstriction might explain the decreased lower limb temperature. PMID:25664338

  11. Vibration sensor data denoising using a time-frequency manifold for machinery fault diagnosis.

    PubMed

    He, Qingbo; Wang, Xiangxiang; Zhou, Qiang

    2013-12-27

    Vibration sensor data from a mechanical system are often associated with important measurement information useful for machinery fault diagnosis. However, in practice the existence of background noise makes it difficult to identify the fault signature from the sensing data. This paper introduces the time-frequency manifold (TFM) concept into sensor data denoising and proposes a novel denoising method for reliable machinery fault diagnosis. The TFM signature reflects the intrinsic time-frequency structure of a non-stationary signal. The proposed method intends to realize data denoising by synthesizing the TFM using time-frequency synthesis and phase space reconstruction (PSR) synthesis. Due to the merits of the TFM in noise suppression and resolution enhancement, the denoised signal would have satisfactory denoising effects, as well as inherent time-frequency structure keeping. Moreover, this paper presents a clustering-based statistical parameter to evaluate the proposed method, and also presents a new diagnostic approach, called frequency probability time series (FPTS) spectral analysis, to show its effectiveness in fault diagnosis. The proposed TFM-based data denoising method has been employed to deal with a set of vibration sensor data from defective bearings, and the results verify that for machinery fault diagnosis the method is superior to two traditional denoising methods.

  12. Wavelet analysis on vibration modal frequency measurement at a low level of strain of the turbine blade using FBG sensors

    NASA Astrophysics Data System (ADS)

    Huang, Xue-feng; Liu, Yan; Luo, Dan; Wang, Guan-qing; Ding, Ning; Xu, Jiang-rong; Huang, Xue-jing

    2010-01-01

    Vibration modal frequency measurement of a turbine blade was investigated by using fiber Bragg grating (FBG) sensors for their adaptation for a low level of strain at high frequency. However, the signal-to-noise ratio was so low that it was very difficult to identify dominant modal frequency from a raw signal acquired. An attempt was made to solve this problem. First, a bi-linear transform elliptic filter with pass-band and stop-band was proposed to remove electromagnetic interference noise. Second, discrete stationary wavelet transform with a soft threshold was utilized to de-noise the high-frequency part. Third, wavelet packet transform was exploited to decompose the time signal and to obtain the power spectrum and identification of dominant modal frequency. Experimental and analytic results demonstrated that four stages of dominant modal frequencies of the turbine blade without any constraint condition (free vibration) and three stages of dominant modal frequencies with a constraint condition (A-type vibration) were obtained, respectively. To testify to the validity of analytic results, a professional computer random signal and vibration analysis system (CRAS) was used to measure modal frequency. The results illustrated that modal frequencies obtained by the CRAS platform yielded close agreement with those based on FBG sensors. Obviously, wavelet analysis is successfully employed to decode vibration modal frequency from a raw signal of FBG sensors.

  13. Dual-wavelength speckle-based SI-POF sensor for frequency detection and localization of remote vibrations

    NASA Astrophysics Data System (ADS)

    Pinzón, P. J.; Montero, D. S.; Tapetado, A.; Torres, J. C.; Vázquez, C.

    2016-05-01

    A novel speckle-based method for sensing frequency vibration is demonstrated in a reflective configuration. By employing a visible dual-wavelength approach it is also possible to determine the relative spatial location of the vibrations along a plastic optical fiber lead of 8 m in a distributed scheme.

  14. Modern blast vibration monitoring, modeling and frequency control at Tara Mines, Ireland

    SciTech Connect

    Durucan, S.; Johnston, G.J.; O`Reilly, B.

    1994-12-31

    Historically vibration monitoring has dealt primarily with surface blasting or near field monitoring of underground blasts. The Situation at Tara Miens is different, blasting occurs up to 400 m underground, with a number of blasts occurring daily and occasionally with residential properties directly above the blasting site. Tara Mines, due to both its location (1.5 km from the rural town of Navan) and stringent planning conditions have always had to monitor, carefully plan and control the levels of vibration from blasting. Tara has recently upgraded it`s monitoring equipment with the purchase of eight Instantel DS-677 Blastmate Series 2 monitors, located in four permanent stations and four portable monitors around the mine. Controlled experiments and routine monitoring of production blasting aims at improving the empirical estimation methods in the short term and the results in the long term at the development of a more reliable predictive model allowing for not only the peak particle velocity of the vibration but also the frequency. This paper is based on the results of the first years research and testing within the project. This paper also deals with monitoring techniques at Tara with respect to seismometer placement, variations in readings, versatility and accuracy of the meters and compares planned vibration levels with measured levels. The paper also deals with the variation of the dominant frequencies, from the blast patterns used at Tara in relation to the delay timing sequence. Some allowances have been made for the transmission path of the frequency pulse and the geological structure around the deposit.

  15. The vibrating reed frequency meter: digital investigation of an early cochlear model.

    PubMed

    Bell, Andrew; Wit, Hero P

    2015-01-01

    The vibrating reed frequency meter, originally employed by Békésy and later by Wilson as a cochlear model, uses a set of tuned reeds to represent the cochlea's graded bank of resonant elements and an elastic band threaded between them to provide nearest-neighbour coupling. Here the system, constructed of 21 reeds progressively tuned from 45 to 55 Hz, is simulated numerically as an elastically coupled bank of passive harmonic oscillators driven simultaneously by an external sinusoidal force. To uncover more detail, simulations were extended to 201 oscillators covering the range 1-2 kHz. Calculations mirror the results reported by Wilson and show expected characteristics such as traveling waves, phase plateaus, and a response with a broad peak at a forcing frequency just above the natural frequency. The system also displays additional fine-grain features that resemble those which have only recently been recognised in the cochlea. Thus, detailed analysis brings to light a secondary peak beyond the main peak, a set of closely spaced low-amplitude ripples, rapid rotation of phase as the driving frequency is swept, frequency plateaus, clustering, and waxing and waning of impulse responses. Further investigation shows that each reed's vibrations are strongly localised, with small energy flow along the chain. The distinctive set of equally spaced ripples is an inherent feature which is found to be largely independent of boundary conditions. Although the vibrating reed model is functionally different to the standard transmission line, its cochlea-like properties make it an intriguing local oscillator model whose relevance to cochlear mechanics needs further investigation. PMID:26623180

  16. The vibrating reed frequency meter: digital investigation of an early cochlear model

    PubMed Central

    Wit, Hero P.

    2015-01-01

    The vibrating reed frequency meter, originally employed by Békésy and later by Wilson as a cochlear model, uses a set of tuned reeds to represent the cochlea’s graded bank of resonant elements and an elastic band threaded between them to provide nearest-neighbour coupling. Here the system, constructed of 21 reeds progressively tuned from 45 to 55 Hz, is simulated numerically as an elastically coupled bank of passive harmonic oscillators driven simultaneously by an external sinusoidal force. To uncover more detail, simulations were extended to 201 oscillators covering the range 1–2 kHz. Calculations mirror the results reported by Wilson and show expected characteristics such as traveling waves, phase plateaus, and a response with a broad peak at a forcing frequency just above the natural frequency. The system also displays additional fine-grain features that resemble those which have only recently been recognised in the cochlea. Thus, detailed analysis brings to light a secondary peak beyond the main peak, a set of closely spaced low-amplitude ripples, rapid rotation of phase as the driving frequency is swept, frequency plateaus, clustering, and waxing and waning of impulse responses. Further investigation shows that each reed’s vibrations are strongly localised, with small energy flow along the chain. The distinctive set of equally spaced ripples is an inherent feature which is found to be largely independent of boundary conditions. Although the vibrating reed model is functionally different to the standard transmission line, its cochlea-like properties make it an intriguing local oscillator model whose relevance to cochlear mechanics needs further investigation. PMID:26623180

  17. a Hamiltonian to Obtain a Global Frequency Analysis of all the Vibrational Bands of Ethane

    NASA Astrophysics Data System (ADS)

    Moazzen-Ahmadi, Nasser; Norooz Oliaee, Jalal

    2016-06-01

    The interest in laboratory spectroscopy of ethane stems from the desire to understand the methane cycle in the atmospheres of planets and their moons and from the importance of ethane as a trace species in the terrestrial atmosphere. Solar decomposition of methane in the upper part of these atmospheres followed by a series of reactions leads to a variety of hydrocarbon compounds among which ethane is often the second most abundant species. Because of its high abundance, ethane spectra have been measured by Voyager and Cassini in the regions around 30, 12, 7, and 3 μm. Therefore, a complete knowledge of line parameters of ethane is crucial for spectroscopic remote sensing of planetary atmospheres. Experimental characterization of torsion-vibration states of ethane lying below 1400 cm-1 have been made previously, but extension of the Hamiltonian model for treatment of the strongly perturbed νb{8} fundamental and the complex band system of ethane in the 3 micron region requires careful examination of the operators for many new torsionally mediated vibration-rotation interactions. Following the procedures outlined by Hougen, we have re-examined the transformation properties of the total angular momentum, the translational and vibrational coordinates and momenta of ethane, and for vibration-torsion-rotation interaction terms constructed by taking products of these basic operators. It is found that for certain choices of phase, the doubly degenerate vibrational coordinates with and symmetry can be made to transform under the group elements in such a way as to yield real matrix elements for the torsion-vibration-rotation couplings whereas other choices of phase may require complex algebra. In this talk, I will discuss the construction of a very general torsion-vibration-rotation Hamiltonian for ethane, as well as the prospect for using such a Hamiltonian to obtain a global frequency analysis (based in large part on an extension of earlier programs and ethane fits^a from

  18. Application of ground vibration frequency spectrum analysis as a tool for optimizing the blast design in large open pit mines

    SciTech Connect

    Rao, K.R.

    1994-12-31

    This paper explains the methodology for assessing the efficiency of rockmass fragmentation by explosive blasting, from ground vibration frequency spectrum analysis of the blast event. Explosives are used in the mining, quarrying and construction industries for fragmenting rockmass to a suitable size. When an explosive charge is detonated, in addition to fragmenting the rockmass, it will also generate ground vibration and air vibrations. Efficiency of a blast depend upon percentage of blast energy wasted in generating ground vibrations and air vibrations. This in turn will depend upon rockmass characteristics, amount of explosive energy used per delay and spatial distribution of explosive in the rockmass. Ground vibrations and air vibrations, arising out of explosive detonation in a rockmass, could be captured by micro-computer based engineering seismograph and sound level meter. Typical frequency range indicative of efficient rockmass fragmentation for a particular rockmass can be identified from ground vibration frequency spectra analysis of the blast event on a personal computer applying Fast Fourier transforms (FFT). The typical frequency range indicative of efficient rockmass fragmentation depends upon rockmass impedance and can be estimated from rockmass characteristics and monitoring few trial blasts. Blast event efficiency is estimated by comparing the typical frequency range with the dominant frequency range of the blast event record. A large number of blast events monitored and analyzed by the author in different rockmass formations and correlation of the results with observations made while fragmented material is lifted and loaded into trucks indicated that ground vibration frequency spectrum analysis could be used as a reliable and cost effective tool for assessing the blasting efficiency and optimizing blast design in large open-pit mines.

  19. On the efficacy of the wavelet decomposition for high frequency vibration analyses

    NASA Astrophysics Data System (ADS)

    Zhang, S.; Cheng, L.

    2016-10-01

    This paper reports the extraordinary ability of the wavelet decomposition for vibration analyses under the framework of Rayleigh-Ritz method. Using a beam as an example, Daubechies wavelet scale functions are used as admissible functions for decomposing the flexural displacement of the structure, along with the artificial springs at the boundary, to predict vibration of an Euler-Bernoulli beam in an extremely large frequency range. It is shown that the use of wavelet basis allows reaching very high frequencies, typically covering more than 1000 modes using conventional computational facility within the available numerical dynamics of the computers with no particular care needed for round-off errors. As a side benefit, the use of spring boundary also allows handling any elastic boundary conditions through a dynamic contribution in the Hamiltonian of the beam. The wavelet decomposed approach combines the flexibility of the global methods and the accuracy of local methods by inheriting the versatility of the Rayleigh-Ritz approach and the superior fitting ability of the wavelets. Numerical results on both free and forced vibrations are given, in excellent agreement with predictions of classical methods.

  20. Design of piezoelectric MEMS cantilever for low-frequency vibration energy harvester

    NASA Astrophysics Data System (ADS)

    Takei, Ryohei; Makimoto, Natsumi; Okada, Hironao; Itoh, Toshihiro; Kobayashi, Takeshi

    2016-06-01

    We report the design of piezoelectric MEMS cantilevers formed on a silicon-on-insulator wafer to efficiently harvest electrical power from harmonic vibration with a frequency of approximately 30 Hz. Numerical simulation indicates that a >4-µm-thick top silicon layer and >3-µm-thick piezoelectric film are preferable to maximize the output electrical power. An in-plane structure of the cantilever is also designed retaining the footprint of the cantilever. The simulation results indicate that the output power is maximized when the length ratio of the proof mass to the cantilever beam is 1.5. To ensure the accuracy of the simulation, we fabricated and characterized cantilevers with a 10-µm-thick top silicon layer and a 1.8-µm-thick piezoelectric film, resulting in 0.21 µW at a vibration of 0.5 m/s2 and 25.1 Hz. The measured output power is in agreement with the simulated value, meaning that the design is significantly reliable for low-frequency vibration energy harvesters.

  1. Composite 3D-printed metastructures for low-frequency and broadband vibration absorption.

    PubMed

    Matlack, Kathryn H; Bauhofer, Anton; Krödel, Sebastian; Palermo, Antonio; Daraio, Chiara

    2016-07-26

    Architected materials that control elastic wave propagation are essential in vibration mitigation and sound attenuation. Phononic crystals and acoustic metamaterials use band-gap engineering to forbid certain frequencies from propagating through a material. However, existing solutions are limited in the low-frequency regimes and in their bandwidth of operation because they require impractical sizes and masses. Here, we present a class of materials (labeled elastic metastructures) that supports the formation of wide and low-frequency band gaps, while simultaneously reducing their global mass. To achieve these properties, the metastructures combine local resonances with structural modes of a periodic architected lattice. Whereas the band gaps in these metastructures are induced by Bragg scattering mechanisms, their key feature is that the band-gap size and frequency range can be controlled and broadened through local resonances, which are linked to changes in the lattice geometry. We demonstrate these principles experimentally, using advanced additive manufacturing methods, and inform our designs using finite-element simulations. This design strategy has a broad range of applications, including control of structural vibrations, noise, and shock mitigation. PMID:27410042

  2. Ultralow frequency acoustic bandgap and vibration energy recovery in tetragonal folding beam phononic crystal

    NASA Astrophysics Data System (ADS)

    Gao, Nansha; Wu, Jiu Hui; Yu, Lie; Hou, Hong

    2016-06-01

    This paper investigates ultralow frequency acoustic properties and energy recovery of tetragonal folding beam phononic crystal (TFBPC) and its complementary structure. The dispersion curve relationships, transmission spectra and displacement fields of the eigenmodes are studied with FEA in detail. Compared with the traditional three layer phononic crystal (PC) structure, this structure proposed in this paper not only unfold bandgaps (BGs) in lower frequency range (below 300 Hz), but also has lighter weight because of beam structural cracks. We analyze the relevant physical mechanism behind this phenomenon, and discuss the effects of the tetragonal folding beam geometric parameters on band structure maps. FEM proves that the multi-cell structures with different arrangements have different acoustic BGs when compared with single cell structure. Harmonic frequency response and piezoelectric properties of TFBPC are specifically analyzed. The results confirm that this structure does have the recovery ability for low frequency vibration energy in environment. These conclusions in this paper could be indispensable to PC practical applications such as BG tuning and could be applied in portable devices, wireless sensor, micro-electro mechanical systems which can recycle energy from vibration environment as its own energy supply.

  3. Composite 3D-printed metastructures for low-frequency and broadband vibration absorption.

    PubMed

    Matlack, Kathryn H; Bauhofer, Anton; Krödel, Sebastian; Palermo, Antonio; Daraio, Chiara

    2016-07-26

    Architected materials that control elastic wave propagation are essential in vibration mitigation and sound attenuation. Phononic crystals and acoustic metamaterials use band-gap engineering to forbid certain frequencies from propagating through a material. However, existing solutions are limited in the low-frequency regimes and in their bandwidth of operation because they require impractical sizes and masses. Here, we present a class of materials (labeled elastic metastructures) that supports the formation of wide and low-frequency band gaps, while simultaneously reducing their global mass. To achieve these properties, the metastructures combine local resonances with structural modes of a periodic architected lattice. Whereas the band gaps in these metastructures are induced by Bragg scattering mechanisms, their key feature is that the band-gap size and frequency range can be controlled and broadened through local resonances, which are linked to changes in the lattice geometry. We demonstrate these principles experimentally, using advanced additive manufacturing methods, and inform our designs using finite-element simulations. This design strategy has a broad range of applications, including control of structural vibrations, noise, and shock mitigation.

  4. An efficient low frequency horizontal diamagnetic levitation mechanism based vibration energy harvester

    NASA Astrophysics Data System (ADS)

    Palagummi, S.; Yuan, F. G.

    2016-04-01

    This article identifies and studies key parameters that characterize a horizontal diamagnetic levitation (HDL) mechanism based low frequency vibration energy harvester with the aim of enhancing performance metrics such as efficiency and volume figure of merit (FoMv). The HDL mechanism comprises of three permanent magnets and two diamagnetic plates. Two of the magnets, aka lifting magnets, are placed co-axially at a distance such that each attract a centrally located magnet, aka floating magnet, to balance its weight. This floating magnet is flanked closely by two diamagnetic plates which stabilize the levitation in the axial direction. The influence of the geometry of the floating magnet, the lifting magnet and the diamagnetic plate are parametrically studied to quantify their effects on the size, stability of the levitation mechanism and the resonant frequency of the floating magnet. For vibration energy harvesting using the HDL mechanism, a coil geometry and eddy current damping are critically discussed. Based on the analysis, an efficient experimental system is setup which showed a softening frequency response with an average system efficiency of 25.8% and a FoMv of 0.23% when excited at a root mean square acceleration of 0.0546 m/s2 and at frequency of 1.9 Hz.

  5. Composite 3D-printed metastructures for low-frequency and broadband vibration absorption

    NASA Astrophysics Data System (ADS)

    Matlack, Kathryn H.; Bauhofer, Anton; Krödel, Sebastian; Palermo, Antonio; Daraio, Chiara

    2016-07-01

    Architected materials that control elastic wave propagation are essential in vibration mitigation and sound attenuation. Phononic crystals and acoustic metamaterials use band-gap engineering to forbid certain frequencies from propagating through a material. However, existing solutions are limited in the low-frequency regimes and in their bandwidth of operation because they require impractical sizes and masses. Here, we present a class of materials (labeled elastic metastructures) that supports the formation of wide and low-frequency band gaps, while simultaneously reducing their global mass. To achieve these properties, the metastructures combine local resonances with structural modes of a periodic architected lattice. Whereas the band gaps in these metastructures are induced by Bragg scattering mechanisms, their key feature is that the band-gap size and frequency range can be controlled and broadened through local resonances, which are linked to changes in the lattice geometry. We demonstrate these principles experimentally, using advanced additive manufacturing methods, and inform our designs using finite-element simulations. This design strategy has a broad range of applications, including control of structural vibrations, noise, and shock mitigation.

  6. Magnetoelastic beam with extended polymer for low frequency vibration energy harvesting

    NASA Astrophysics Data System (ADS)

    Ibrahim, Alwathiqbellah; Towfighian, Shahrzad; Younis, Mohammad; Su, Quang

    2016-04-01

    Ambient energy in the form of mechanical kinetic energy is mostly considered waste energy. The process of scavenging and storing such energy is known as energy harvesting. Energy harvesting from mechanical vibration is performed using resonant energy harvesters (EH) with two major goals: enhancing the power scavenged at low frequency sources of vibrations, and increasing the efficiency of scavenging energy by increasing the bandwidth near the resonant frequency. Toward such goals, we propose a piezoelectric EH of a composite cantilever beam with a tip magnet facing another magnet at a distance. The composite cantilever consists of a piezoelectric bimorph with an extended polymer material. With the effect of the nonlinearity of the magnetic force, higher amplitude can be achieved because of the generated bi-stability oscillations of the cantilever beam under harmonic excitation. The contribution of the this paper is to demonstrate lowering the achieved resonant frequency down to 17 Hz compared to 100 Hz for the piezoelectric bimorph beam without the extended polymer. Depending on the magnetic distance, the beam responses are divided to mono and bi-stable regions, for which we investigate static and dynamic behaviors. The dynamics of the system and the frequency and voltage responses of the beam are obtained using the shooting method.

  7. Instantaneous pair theory for high-frequency vibrational energy relaxation in fluids

    NASA Astrophysics Data System (ADS)

    Larsen, Ross E.; Stratt, Richard M.

    1999-01-01

    Notwithstanding the long and distinguished history of studies of vibrational energy relaxation, exactly how it is that high frequency vibrations manage to relax in a liquid remains somewhat of a mystery. Both experimental and theoretical approaches seem to say that there is a natural frequency range associated with intermolecular motion in liquids, typically spanning no more than a few hundred cm-1. Landau-Teller-type theories explain rather easily how a solvent can absorb any vibrational energy within this "band," but how is it that molecules can rid themselves of superfluous vibrational energies significantly in excess of these values? In this paper we develop a theory for such processes based on the idea that the crucial liquid motions are those that most rapidly modulate the force on the vibrating coordinate — and that by far the most important of these motions are those involving what we have called the mutual nearest neighbors of the vibrating solute. Specifically, we suggest that whenever there is a single solvent molecule sufficiently close to the solute that the solvent and solute are each other's nearest neighbors, then the instantaneous scattering dynamics of the solute-solvent pair alone suffices to explain the high-frequency relaxation. This highly reduced version of the dynamics has implications for some of the previous theoretical formulations of this problem. Previous instantaneous-normal-mode theories allowed us to understand the origin of a band of liquid frequencies, and even had some success in predicting relaxation within this band, but lacking a sensible picture of the effects of liquid anharmonicity on dynamics, were completely unable to treat higher frequency relaxation. When instantaneous-normal-mode dynamics is used to evaluate the instantaneous pair theory, though, we end up with a multiphonon picture of the relaxation which is in excellent agreement with the exact high-frequency dynamics — suggesting that the critical anharmonicity

  8. Topology optimization and fabrication of low frequency vibration energy harvesting microdevices

    NASA Astrophysics Data System (ADS)

    Deng, Jiadong; Rorschach, Katherine; Baker, Evan; Sun, Cheng; Chen, Wei

    2015-02-01

    Topological design of miniaturized resonating structures capable of harvesting electrical energy from low frequency environmental mechanical vibrations encounters a particular physical challenge, due to the conflicting design requirements: low resonating frequency and miniaturization. In this paper structural static stiffness to resist undesired lateral deformation is included into the objective function, to prevent the structure from degenerating and forcing the solution to be manufacturable. The rational approximation of material properties interpolation scheme is introduced to deal with the problems of local vibration and instability of the low density area induced by the design dependent body forces. Both density and level set based topology optimization (TO) methods are investigated in their parameterization, sensitivity analysis, and applicability for low frequency energy harvester TO problems. Continuum based variation formulations for sensitivity analysis and the material derivative based shape sensitivity analysis are presented for the density method and the level set method, respectively; and their similarities and differences are highlighted. An external damper is introduced to simulate the energy output of the resonator due to electrical damping and the Rayleigh proportional damping is used for mechanical damping. Optimization results for different scenarios are tested to illustrate the influences of dynamic and static loads. To demonstrate manufacturability, the designs are built to scale using a 3D microfabrication method and assembled into vibration energy harvester prototypes. The fabricated devices based on the optimal results from using different TO techniques are tested and compared with the simulation results. The structures obtained by the level set based TO method require less post-processing before fabrication and the structures obtained by the density based TO method have resonating frequency as low as 100 Hz. The electrical voltage response

  9. Dynamics of liquid films exposed to high-frequency surface vibration.

    PubMed

    Manor, Ofer; Rezk, Amgad R; Friend, James R; Yeo, Leslie Y

    2015-05-01

    We derive a generalized equation that governs the spreading of liquid films under high-frequency (MHz-order) substrate vibration in the form of propagating surface waves and show that this single relationship is universally sufficient to collectively describe the rich and diverse dynamic phenomena recently observed for the transport of oil films under such substrate excitation, in particular, Rayleigh surface acoustic waves. In contrast to low-frequency (Hz- to kHz-order) vibration-induced wetting phenomena, film spreading at such high frequencies arises from convective drift generated by the viscous periodic flow localized in a region characterized by the viscous penetration depth β(-1)≡(2μ/ρω)(1/2) adjacent to the substrate that is invoked directly by its vibration; μ and ρ are the viscosity and the density of the liquid, respectively, and ω is the excitation frequency. This convective drift is responsible for driving the spreading of thin films of thickness h≪k(l)(-1), which spread self-similarly as t(1/4) along the direction of the drift corresponding to the propagation direction of the surface wave, k(l) being the wave number of the compressional acoustic wave that forms in the liquid due to leakage of the surface wave energy from the substrate into the liquid and t the time. Films of greater thicknesses h∼k(l)(-1)≫β(-1), in contrast, are observed to spread with constant velocity but in a direction that opposes the drift and surface wave propagation due to the attenuation of the acoustic wave in the liquid. The universal equation derived allows for the collective prediction of the spreading of these thin and thick films in opposing directions. PMID:26066257

  10. Frequency-resolved optical gating technique for retrieving the amplitude of a vibrational wavepacket

    PubMed Central

    Nabekawa, Yasuo; Furukawa, Yusuke; Okino, Tomoya; Amani Eilanlou, A.; Takahashi, Eiji J.; Yamanouchi, Kaoru; Midorikawa, Katsumi

    2015-01-01

    We propose a novel method to determine the complex amplitude of each eigenfunction composing a vibrational wavepacket of / molecular ions evolving with a ~10 fs time scale. We find that the two-dimensional spectrogram of the kinetic energy release (KER) of H+/D+ fragments plotted against the time delay of the probe pulse is equivalent to the spectrogram used in the frequency-resolved optical gating (FROG) technique to retrieve the complex amplitude of an ultrashort optical pulse. By adapting the FROG algorithm to the delay-KER spectrogram of the vibrational wavepacket, we have successfully reconstructed the complex amplitude. The deterioration in retrieval accuracy caused by the bandpass filter required to process actual experimental data is also discussed. PMID:26068640

  11. Prediction of Fundamental Vibrational Frequencies and Infrared Intensities: a Benchmark Study

    NASA Astrophysics Data System (ADS)

    Vázquez, Juana; Harding, Michael E.; Stanton, John F.

    2011-06-01

    In this work we investigate the performance of second-order vibrational perturbation theory (VPT2) using force fields computed at the fc-CCSD(T) level in conjunction with different double-, triple-, and quadruple-ζ basis sets for the prediction of fundamental vibrational frequencies and infrared intensities. A benchmark study comprising more than thirty small and medium sized molecules illustrates the accuracy and limitations of the presented scheme. Atomic natural orbital (ANOY, Y=0,1,2) [J. Almlöf and P. R. Taylor, J. Chem. Phys. 86, 4070 (1987)] and correlation-consistent (cc-pVXZ, X=D,T,Q) [T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989)] basis sets.

  12. Frequency-resolved optical gating technique for retrieving the amplitude of a vibrational wavepacket

    NASA Astrophysics Data System (ADS)

    Nabekawa, Yasuo; Furukawa, Yusuke; Okino, Tomoya; Amani Eilanlou, A.; Takahashi, Eiji J.; Yamanouchi, Kaoru; Midorikawa, Katsumi

    2015-06-01

    We propose a novel method to determine the complex amplitude of each eigenfunction composing a vibrational wavepacket of / molecular ions evolving with a ~10 fs time scale. We find that the two-dimensional spectrogram of the kinetic energy release (KER) of H+/D+ fragments plotted against the time delay of the probe pulse is equivalent to the spectrogram used in the frequency-resolved optical gating (FROG) technique to retrieve the complex amplitude of an ultrashort optical pulse. By adapting the FROG algorithm to the delay-KER spectrogram of the vibrational wavepacket, we have successfully reconstructed the complex amplitude. The deterioration in retrieval accuracy caused by the bandpass filter required to process actual experimental data is also discussed.

  13. Investigations of the Low Frequency Modes of Ferric Cytochrome c Using Vibrational Coherence Spectroscopy

    PubMed Central

    2015-01-01

    Femtosecond vibrational coherence spectroscopy is used to investigate the low frequency vibrational dynamics of the electron transfer heme protein, cytochrome c (cyt c). The vibrational coherence spectra of ferric cyt c have been measured as a function of excitation wavelength within the Soret band. Vibrational coherence spectra obtained with excitation between 412 and 421 nm display a strong mode at ∼44 cm–1 that has been assigned to have a significant contribution from heme ruffling motion in the electronic ground state. This assignment is based partially on the presence of a large heme ruffling distortion in the normal coordinate structural decomposition (NSD) analysis of the X-ray crystal structures. When the excitation wavelength is moved into the ∼421–435 nm region, the transient absorption increases along with the relative intensity of two modes near ∼55 and 30 cm–1. The intensity of the mode near 44 cm–1 appears to minimize in this region and then recover (but with an opposite phase compared to the blue excitation) when the laser is tuned to 443 nm. These observations are consistent with the superposition of both ground and excited state coherence in the 421–435 nm region due to the excitation of a weak porphyrin-to-iron charge transfer (CT) state, which has a lifetime long enough to observe vibrational coherence. The mode near 55 cm–1 is suggested to arise from ruffling in a transient CT state that has a less ruffled heme due to its iron d6 configuration. PMID:24823442

  14. Effect of High Frequency, Low Magnitude Vibration on Bone and Muscle in Children with Cerebral Palsy

    PubMed Central

    Wren, Tishya A. L.; Lee, David C.; Hara, Reiko; Rethlefsen, Susan A.; Kay, Robert M.; Dorey, Frederick J.; Gilsanz, Vicente

    2010-01-01

    BACKGROUND Children with cerebral palsy (CP) have decreased strength, low bone mass, and an increased propensity to fracture. High frequency, low magnitude vibration might provide a non-invasive, non-pharmacological, home-based treatment for these musculoskeletal deficits. The purpose of this study was to examine the effects of this intervention on bone and muscle in children with CP. METHODS Thirty-one children with CP ages 6-12 years (mean 9.4, SD 1.4) stood on a vibrating platform (30 Hz, 0.3 g peak acceleration) at home for 10 min/day for 6 months and on the floor without the platform for another 6 months. The order of vibration and standing was randomized, and outcomes were measured at 0, 6, and 12 months. The outcome measures included computed tomography measurements of vertebral cancellous bone density (CBD) and cross-sectional area, CBD of the proximal tibia, geometric properties of the tibial diaphysis, and dynamometer measurements of plantarflexor strength. Outcomes were assessed using mixed model linear regression and Pearson's correlation. RESULTS The main difference between vibration and standing was greater increases in the cortical bone properties (cortical bone area and moments of inertia) during the vibration period (all p's ≤ 0.03). There was no difference in cancellous bone or muscle between vibration and standing (all p's > 0.10) and no correlation between compliance and outcome (all r's < 0.27; all p's > 0.15). The results did not depend on the order of treatment (p > 0.43) and was similar for children in GMFCS 1-2 and GMFCS 3-4. CONCLUSIONS The primary benefit of the vibration intervention in children with CP was to cortical bone in the appendicular skeleton. Increased cortical bone area and structural (strength) properties could translate into a decreased risk of long bone fractures for some patients. More research is needed to corroborate these findings, to elucidate the mechanisms of the intervention, and to determine the most effective

  15. Multiscale wireless sensor node for impedance-based SHM and low-frequency vibration data acquisition

    SciTech Connect

    Taylor, Stuart G; Farinholt, Kevin M; Park, Gyuhae; Farrar, Charles R; Todd, Michael D

    2009-01-01

    This paper presents recent developments in an extremely compact, wireless impedance sensor node (WID3, Wireless Impedance Device) at Los Alamos National Laboratory for use in impedance-based structural health monitoring (SHM), Sensor diagnostics and low-frequency vibrational data acquisition. The current generation WID3 is equipped with an Analog Devices AD5933 impedance chip that can resolve measurements up to 100 kHz, a frequency range ideal for many SHM applications. An integrated set of multiplexers allows the end user to monitor seven piezoelectric sensors from a single sensor node. The WID3 combines on-board processing using an Atmega1281 microcontroller, data storage using flash memory, wireless communications capabilities, and a series of internal and external triggering options into a single package to realize a truly comprehensive, self-contained wireless active-sensor node for SHM applications. Furthermore, we recently extended the capability of this device by implementing low-frequency analog to digital and digital and analog converters so that the same device can measure structural vibration data. The WID3 requires less than 70 mW of power to operate, and it can operate in various wireless network paradigms. The performance of this miniaturized and portable device is compared to our previous results and its broader capabilities are demonstrated.

  16. An Accurate ab initio Quartic Force Field and Vibrational Frequencies for CH4 and Isotopomers

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Martin, Jan M. L.; Taylor, Peter R.

    1995-01-01

    A very accurate ab initio quartic force field for CH4 and its isotopomers is presented. The quartic force field was determined with the singles and doubles coupled-cluster procedure that includes a quasiperturbative estimate of the effects of connected triple excitations, CCSD(T), using the correlation consistent polarized valence triple zeta, cc-pVTZ, basis set. Improved quadratic force constants were evaluated with the correlation consistent polarized valence quadruple zeta, cc-pVQZ, basis set. Fundamental vibrational frequencies are determined using second-order perturbation theory anharmonic analyses. All fundamentals of CH4 and isotopomers for which accurate experimental values exist and for which there is not a large Fermi resonance, are predicted to within +/- 6 cm(exp -1). It is thus concluded that our predictions for the harmonic frequencies and the anharmonic constants are the most accurate estimates available. It is also shown that using cubic and quartic force constants determined with the correlation consistent polarized double zeta, cc-pVDZ, basis set in conjunction with the cc-pVQZ quadratic force constants and equilibrium geometry leads to accurate predictions for the fundamental vibrational frequencies of methane, suggesting that this approach may be a viable alternative for larger molecules. Using CCSD(T), core correlation is found to reduce the CH4 r(e), by 0.0015 A. Our best estimate for r, is 1.0862 +/- 0.0005 A.

  17. The effect of classical and quantum dynamics on vibrational frequency shifts of H{sub 2} in clathrate hydrates

    SciTech Connect

    Plattner, Nuria; Meuwly, Markus

    2014-01-14

    Vibrational frequency shifts of H{sub 2} in clathrate hydrates are important to understand the properties and elucidate details of the clathrate structure. Experimental spectra of H{sub 2} in clathrate hydrates have been measured for different clathrate compositions, temperatures, and pressures. In order to establish reliable relationships between the clathrate structure, dynamics, and observed frequencies, calculations of vibrational frequency shifts in different clathrate environments are required. In this study, a combination of classical molecular dynamics simulations, electronic structure calculations, and quantum dynamical simulation is used to calculate relative vibrational frequencies of H{sub 2} in clathrate hydrates. This approach allows us to assess dynamical effects and simulate the change of vibrational frequencies with temperature and pressure. The frequency distributions of the H{sub 2} vibrations in the different clathrate cage types agree favorably with experiment. Also, the simulations demonstrate that H{sub 2} in the 5{sup 12} cage is more sensitive to the details of the environment and to quantum dynamical effects, in particular when the cage is doubly occupied. We show that for the 5{sup 12} cage quantum effects lead to frequency increases and double occupation is unlikely. This is different for the 5{sup 12}6{sup 4} cages for which higher occupation numbers than one H{sub 2} per cage are likely.

  18. Vibrational frequencies of anti-diabetic drug studied by terahertz time-domain spectroscopy

    NASA Astrophysics Data System (ADS)

    Du, S. Q.; Li, H.; Xie, L.; Chen, L.; Peng, Y.; Zhu, Y. M.; Li, H.; Dong, P.; Wang, J. T.

    2012-04-01

    By using terahertz time-domain spectroscopy, the absorption spectra of seven anti-diabetic pills have been investigated. For gliquidone, glipizide, gliclazide, and glimepiride, an obvious resonance peak is found at 1.37 THz. Furthermore, to overcome the limit of density functional theory that can analyze the normal mode frequencies of the ground state of organic material, we also present a method that relies on pharmacophore recognition, from which we can obtain the resonance peak at 1.37 THz can be attributed to the vibration of sulfonylurea group. The results indicate that the veracity of density functional theory can be increased by combining pharmacophore recognition.

  19. Optimal design of thin walled I beams for extreme natural frequency of torsional vibrations

    NASA Astrophysics Data System (ADS)

    Szymczak, C.

    1983-01-01

    The optimal design of thin-walled I beams so as to extremize the natural frequency of torsional vibration is considered. It is assumed that only one dimension of the cross-section, except for the web height, may be variable in given limits, along the axis of the beam. The optimality condition for the variable dimension is settled by means of Pontryagin's maximum principle. The effect of the constant, axial loads is also included. the solution of the problem formulated is generally found in an iterative way. Some numerical examples of optimization of the I beam with variable widt of flanges are given.

  20. Accurate vibrational frequencies using the self-consistent-charge density-functional tight-binding method

    NASA Astrophysics Data System (ADS)

    Małolepsza, Edyta; Witek, Henryk A.; Morokuma, Keiji

    2005-09-01

    An optimization technique for enhancing the quality of repulsive two-body potentials of the self-consistent-charge density-functional tight-binding (SCC-DFTB) method is presented and tested. The new, optimized potentials allow for significant improvement of calculated harmonic vibrational frequencies. Mean absolute deviation from experiment computed for a group of 14 hydrocarbons is reduced from 59.0 to 33.2 cm -1 and maximal absolute deviation, from 436.2 to 140.4 cm -1. A drawback of the new family of potentials is a lower quality of reproduced geometrical and energetic parameters.

  1. Ultra-low frequency vertical vibration isolator based on LaCoste spring linkage.

    PubMed

    Li, G; Hu, H; Wu, K; Wang, G; Wang, L J

    2014-10-01

    For the applications in precision measurement such as absolute gravimeter, we have designed and built an ultra-low frequency vertical vibration isolator based on LaCoste spring linkage. In the system, an arm with test mass is suspended by a mechanical extension spring, and one end of the arm is connected to the frame with flexible pivots. The displacement of the arm is detected by an optical reflection method. With the displacement signal, a feedback control force is exerted on the arm to keep it at the balance position. This method can also correct the systematic drift caused by temperature change. In order to study the vibration isolation performance of the system, we analyze the dynamic characteristics of the spring linkage in the general case, and present key methods to adjust the natural oscillating period of the system. With careful adjustment, the system can achieve a steady oscillation with a natural period up to 32 s. This isolator has been tested based on the T-1 absolute gravimeter. A statistical uncertainty of 2 μGal has been achieved within a typical 12 h measurement. The experimental results verify that the isolator has significant vibration isolation performance, and it is very suitable for applications in high precision absolute gravity measurement.

  2. Postural responses to various frequencies of vibration of the triceps surae and forefoot sole during quiet standing.

    PubMed

    Naka, Masami; Fujiwara, Katsuo; Kiyota, Naoe

    2015-01-01

    The purpose of this study was to determine the role of somatosensory input to the sensory reference system in quiet standing. We applied vibration (0.5 mm amplitude, 1-60 Hz) to the triceps surae and the forefoot sole to stimulate the muscle spindles and the mechanoreceptors, respectively, and evaluated postural responses. Thirteen young healthy adults who showed backward-lean and forward-lean responses to vibration at high and low frequencies, respectively, participated in the full experiment. The lowest vibration frequencies inducing backward-lean responses (B-LF) were 15-55 Hz for the triceps surae and 16-60 Hz for the forefoot sole. The highest frequencies inducing forward-lean responses (F-HF) were 3-18 Hz for the triceps surae and 1-20 Hz for the forefoot sole. When vibration was simultaneously applied to the triceps surae and forefoot sole at F-HF, no response was induced in 70% of trials. A forward-lean response was induced in the remaining 30% of trials. Simultaneous vibration of the triceps surae and forefoot sole at B-LF induced backward-lean responses in all trials. All postural responses occurred 0.5-4.3 s after vibration onset. Postural responses to high-frequency vibration conceivably occur as a compensatory movement to the illusionary perception that standing position is deviating forward from quiet standing, which must be a reference position. Postural responses to low-frequency vibration possibly occur to equalize the positional information that is received from the triceps surae and the forefoot sole. Both postural responses are likely to involve the sensory reference system, which is located in the supraspinal nervous system.

  3. Low-frequency and wideband vibration energy harvester with flexible frame and interdigital structure

    SciTech Connect

    Li, Pengwei Wang, Yanfen; Luo, Cuixian; Li, Gang; Hu, Jie; Zhang, Wendong; Liu, Ying; Liu, Wei

    2015-04-15

    As an alternative to traditional cantilever beam structures and their evolutions, a flexible beam based, interdigital structure, vibration energy harvester has been presented and investigated. The proposed interdigital-shaped oscillator consists of a rectangular flexible frame and series of cantilever beams interdigitally bonded to it. In order to achieve low frequency and wide-bandwidth harvesting, Young’s modulus of materials, frame size and the amount of the cantilevers have been studied systematically. The measured frequency responses of the designed device (PDMS frame, quintuple piezoelectric cantilever beams) show a 460% increase in bandwidth below 80Hz. When excited at an acceleration of 1.0 g, the energy harvester achieves to a maximum open-circuit voltage of 65V, and the maximum output power 4.5 mW.

  4. Energy harvesting of radio frequency and vibration energy to enable wireless sensor monitoring of civil infrastructure

    NASA Astrophysics Data System (ADS)

    Galchev, Tzeno; McCullagh, James; Peterson, Rebecca L.; Najafi, Khalil; Mortazawi, Amir

    2011-04-01

    To power distributed wireless sensor networks on bridges, traditional power cables or battery replacement are excessively expensive or infeasible. This project develops two power harvesting technologies. First, a novel parametric frequency-increased generator (PFIG) is developed. The fabricated PFIG harvests the non-periodic and unprecedentedly low frequency (DC to 30 Hz) and low acceleration (0.55-9.8 m/s2) mechanical energy available on bridges with an average power > 2 μW. Prototype power conversion and storage electronics were designed and the harvester system was used to charge a capacitor from arbitrary bridge-like vibrations. Second, an RF scavenger operating at medium and shortwave frequencies has been designed and tested. Power scavenging at MHz frequencies allows for lower antenna directivities, reducing sensitivity to antenna positioning. Furthermore, ambient RF signals at these frequencies have higher power levels away from cities and residential areas compared to the UHF and SHF bands utilized for cellular communication systems. An RF power scavenger operating at 1 MHz along with power management and storage circuitry has been demonstrated. It powers a LED at a distance of 10 km from AM radio stations.

  5. Comparison of frequency-domain and time-domain rotorcraft vibration control methods

    NASA Technical Reports Server (NTRS)

    Gupta, N. K.

    1984-01-01

    Active control of rotor-induced vibration in rotorcraft has received significant attention recently. Two classes of techniques have been proposed. The more developed approach works with harmonic analysis of measured time histories and is called the frequency-domain approach. The more recent approach computes the control input directly using the measured time history data and is called the time-domain approach. The report summarizes the results of a theoretical investigation to compare the two approaches. Five specific areas were addressed: (1) techniques to derive models needed for control design (system identification methods), (2) robustness with respect to errors, (3) transient response, (4) susceptibility to noise, and (5) implementation difficulties. The system identification methods are more difficult for the time-domain models. The time-domain approach is more robust (e.g., has higher gain and phase margins) than the frequency-domain approach. It might thus be possible to avoid doing real-time system identification in the time-domain approach by storing models at a number of flight conditions. The most significant error source is the variation in open-loop vibrations caused by pilot inputs, maneuvers or gusts. The implementation requirements are similar except that the time-domain approach can be much simpler to implement if real-time system identification were not necessary.

  6. Theoretical equilibrium geometry, vibrational frequencies and the first electronic transition energy of HCC

    NASA Astrophysics Data System (ADS)

    Fogarasi, Géza; Boggs, James E.; Pulay, Péter

    Ab initio calculations with the 6-311 G** basis set and all single and double excitations in the CI treatment have been carried out to determine the structure of the HCC radical. The theoretical geometry of R(CC) = 1·209, r(CH) = 1·067 Å (or 1·205 and 1·063, respectively, if corrected for residual errors) is in excellent accordance with the experimental rotational constant. The calculated harmonic vibrational frequencies are v1 ⋍ 3450, v2 ⋍ 540 and v3 ⋍ 2040 cm-1. An extremely low energy around 2000 cm-1 is obtained for the first electronic transition A2II ← X 2∑. Results for the excited state are also given. The theoretical vibrational frequencies, with all possible errors taken into account, are inconsistent with the accepted interpretations of the few experimental results. It is shown, however, that a complete reinterpretation of the spectroscopic observations is possible, by which the present calculations fit with the recent gas phase infrared laser spectroscopic data but remain in definite contradiction with the infrared matrix results.

  7. Relationship between dipole moments and harmonic vibrational frequencies in diatomic molecules.

    PubMed

    Hou, Shilin; Bernath, Peter F

    2015-02-26

    Electric dipole moments and harmonic vibrational frequencies are two of the most important molecular properties in many fields of chemistry and physics. With the aid of classical physics, an empirical relationship between them was obtained for diatomic molecules as μd = kq(2)/(ReμAωe(2))(1/2), where k is a constant and μd, q, Re, μA, and ωe are the dipole moment, atomic charge, equilibrium bond length, reduced mass, and equilibrium vibrational frequency, respectively. This relation also provides the atomic charge q as a function of molecular dipole moment. Comparisons with over 60 molecules were made to test this relationship. For typical ionic molecules such as the alkali halides, the predicted dipole moments are in good agreement with the observed data assuming the atomic charges are 1 e. For general polar molecules, the estimated atomic charges obtained from the electric dipole moments are in good agreement with ab initio results for natural bond orbital and/or Mulliken populations.

  8. Geometrical structure and vibrational frequencies for the oxygen analogue of hexasulfur

    SciTech Connect

    Blahous, C.P. III; Schaefer, H.F. III

    1988-02-25

    Self-consistent field (SCF) methods with minimum (STO-3G), double zeta (DZ), and double zeta plus polarization (DZP) basis sets predict the O/sub 6/ ring to assume chair, twist, and boat conformations analogous to similar forms for cyclohexane. All predicted vibrational frequencies for the chair and twist forms are real. Six symmetrically equivalent oxygen atoms are predicted to comprise the lowest energy chair form, with O-O bond distances of 1.364 A and bond angles of 104.7/sup 0/ at the DZP SCF level of theory. The boat form is not found to be an energy minimum but rather exhibits one imaginary vibrational frequency which when followed tends toward assumption of the twist form. Energy differences at the DZP SCF level are computed to be 15.9 kcal between the chair and twist forms and 17.5 kcal between the chair and boat. We interpret these results by analogy with cyclohexane and assign the larger energetic discrepancies to shorter bond distances and inherently greater eclipsing effects for adjacent lone electron pairs than those attributed to bonding electron pairs. Homodesmotic and hyperhomodesmotic reactions devised to predict the decomposition exothermicity of the ring give rather different results, namely, approx. 130 (homodesmotic) and approx. 75 (hyperhomodesmotic) for the heat for formation of O/sub 6/.

  9. A new aromatic probe - The ring stretching vibration Raman spectroscopy frequency

    NASA Astrophysics Data System (ADS)

    Guo, Yan-bo; Liu, Zi-zhong; Liu, Hong-xia; Zhang, Feng-ying; Yin, Jun-qing

    2016-07-01

    A new aromatic criterion is presented to determine the aromatic degree of the high symmetric molecules. Group theory is used to explain the correlation between the aromatic degree and the value of Ring Stretching Vibration Raman Spectroscopic Frequency (RSVRSF). The calculations of the geometrical optimization, nucleus-independent chemical shifts (NICS) and values of the Raman Spectroscopy for the aromatic molecules-LnHn (L = C, Si, Ge, n = 3, 5-8) were performed using the Density Functional Theory (DFT) Method, as well as the correlations between the values of their RSVRSF and NICS values by Statistic Package for Social Science (SPSS17.0). There are high positive correlations between the theoretical calculated the NICS values and the value of the RSVRSF (A1g/A1‧) of the LnHn (L = C, Si, Ge, n = 3, 5-8). The bigger the aromatic degree, the bigger the RSVRSF is. The value of the RSVRSF is a new probe of aromaticity. Expectedly, it is predicted that the experimental determination of the aromatic degree can be achieved by the determination of the ring stretching vibration (A1g/A1‧) Raman spectrum frequencies for the aromatic target molecules.

  10. Spatial and Time Variability of Ambient Vibration H/V Frequency Peak

    NASA Astrophysics Data System (ADS)

    Benkaci, Nassima; Oubaiche, El-hadi; Chatelain, Jean-luc; Bensalem, Rabah; Abbes, Khadidja

    2016-04-01

    The ambient vibration H/V technique is widely used nowadays in microzonation studies, because of its easy field handling and its low cost, compared to other geophysical methods. However, in presence of complex geology or lateral heterogeneity evidenced by more than one peak frequency in the H/V curve, it is difficult to interpret the results, especially when soil information is lacking. In this work, we focus on the construction site of the Baraki 40000=place stadium, located in the north-east side of the Mitidja basin (Algeria), to identify the seismic wave amplification zones. H/V curve analysis leads to the observation of spatial and time variability of the H/V frequency peaks. The spatial variability allows dividing the studied area into three main zones: (1) one with a predominant frequency around 1,5 Hz showing an important amplification level, (2) the second exhibits two peaks at 1,5 Hz and in the 4 Hz - 10 Hz range, and (3) the third zone is characterized by a plateau between 2 Hz and 3 Hz. These H/V curve categories reveal a consequent lateral heterogeneity dividing the stadium site roughly in the middle. Furthermore, a continuous ambient vibration recording during several weeks allows showing that the first peak at 1,5Hz in the second zone, completely disappears between 2 am and 4 am, and reaching its maximum amplitude around 12 am. Consequently, the anthropogenic noise source generating these important variations could be the Algiers Rocade Sud highway, located in the maximum amplification azimuth direction of the H/V curves. This work points out that the H/V method is an important tool to perform nano-zonation studies prior to geotechnical and geophysical investigations, and that, in some cases, the H/V technique fails to reveal the resonance frequency in the absence of strong anthropogenic source.

  11. Prototype fiber Bragg Grattings (FBG) sensor based on intensity modulation of the laser diode low frequency vibrations measurement

    NASA Astrophysics Data System (ADS)

    Setiono, Andi; Ula, Rini Khamimatul; Hanto, Dwi; Widiyatmoko, Bambang; Purnamaningsih, Retno Wigajatri

    2016-02-01

    In general, Fiber Bragg Grating (FBG) sensor works based on observation of spectral response characteristic to detect the desired parameter. In this research, we studied intensity response characteristic of FBG to detect the dynamic strain. Experiment result show that the reflected intensity had linier relationships with dynamic strain. Based on these characteristics, we developed the FBG sensor to detect low frequency vibration. This sensor is designed by attaching the FBG on the bronze cantilever with dimensions of 85×3×0.5 mm. Measurement results showed that the sensor was able to detect vibrations in the frequency range of 7-10 Hz at temperature range of 25-45 ˚C. The measured frequency range is still within the frequency range of digging activity, therefore this vibration sensor can be applied for oil pipelines vandalisation detection system.

  12. On the correlation between bond-length change and vibrational frequency shift in halogen-bonded complexes.

    PubMed

    Wang, Weizhou; Zhang, Yu; Ji, Baoming; Tian, Anmin

    2011-06-14

    The C-Hal (Hal = Cl, Br, or I) bond-length change and the corresponding vibrational frequency shift of the C-Hal stretch upon the C-Hal···Y (Y is the electron donor) halogen bond formation have been determined by using density functional theory computations. Plots of the C-Hal bond-length change versus the corresponding vibrational frequency shift of the C-Hal stretch all give straight lines. The coefficients of determination range from 0.94366 to 0.99219, showing that the correlation between the C-Hal bond-length change and the corresponding frequency shift is very good in the halogen-bonded complexes. The possible effects of vibrational coupling, computational method, and anharmonicity on the bond-length change-frequency shift correlation are discussed in detail.

  13. On the correlation between bond-length change and vibrational frequency shift in halogen-bonded complexes

    NASA Astrophysics Data System (ADS)

    Wang, Weizhou; Zhang, Yu; Ji, Baoming; Tian, Anmin

    2011-06-01

    The C-Hal (Hal = Cl, Br, or I) bond-length change and the corresponding vibrational frequency shift of the C-Hal stretch upon the C-Hal ⋯Y (Y is the electron donor) halogen bond formation have been determined by using density functional theory computations. Plots of the C-Hal bond-length change versus the corresponding vibrational frequency shift of the C-Hal stretch all give straight lines. The coefficients of determination range from 0.94366 to 0.99219, showing that the correlation between the C-Hal bond-length change and the corresponding frequency shift is very good in the halogen-bonded complexes. The possible effects of vibrational coupling, computational method, and anharmonicity on the bond-length change-frequency shift correlation are discussed in detail.

  14. The dispersion correction and weak-hydrogen-bond network in low-frequency vibration of solid-state salicylic acid

    NASA Astrophysics Data System (ADS)

    Takahashi, Masae; Ishikawa, Yoichi; Ito, Hiromasa

    2012-04-01

    We perform the dispersion-corrected first-principles calculations of vibrational absorption and the far-infrared (terahertz) spectroscopic experiments at different temperature to examine the effect of weak-hydrogen-bond network on the low-frequency vibrations of solid-state salicylic acid. By dispersion correction, calculated frequencies improve especially in the intermonomer torsion and interdimer translational modes which are closely related to the weak hydrogen bonds. The calculated frequencies and their relative intensities reproduce the observed spectrum in the accuracy of 10 cm-1 or less. Weak-hydrogen-bond network causes a large frequency shift of out-of-plane intermonomer modes and enhances interdimer translational modes accompanied by the O⋯H stretching vibrations.

  15. Effect of higher frequency components and duration of vibration on bone tissue alterations in the rat-tail model

    PubMed Central

    PEELUKHANA, Srikara V.; GOENKA, Shilpi; KIM, Brian; KIM, Jay; BHATTACHARYA, Amit; STRINGER, Keith F.; BANERJEE, Rupak K.

    2015-01-01

    To formulate more accurate guidelines for musculoskeletal disorders (MSD) linked to Hand-Arm Vibration Syndrome (HAVS), delineation of the response of bone tissue under different frequencies and duration of vibration needs elucidation. Rat-tails were vibrated at 125 Hz (9 rats) and 250 Hz (9 rats), at 49 m/s2, for 1D (6 rats), 5D (6 rats) and 20D (6 rats); D=days (4 h/d). Rats in the control group (6 rats for the vibration groups; 2 each for 1D, 5D, and 20D) were left in their cages, without being subjected to any vibration. Structural and biochemical damages were quantified using empty lacunae count and nitrotyrosine signal-intensity, respectively. One-way repeated-measure mixed-model ANOVA at p<0.05 level of significance was used for analysis. In the cortical bone, structural damage quantified through empty lacunae count was significant (p<0.05) at 250 Hz (10.82 ± 0.66) in comparison to the control group (7.41 ± 0.76). The biochemical damage was significant (p<0.05) at both the 125 Hz and 250 Hz vibration frequencies. The structural damage was significant (p<0.05) at 5D for cortical bone while the trabecular bone showed significant (p<0.05) damage at 20D time point. Further, the biochemical damage increased with increase in the duration of vibration with a significant (p<0.05) damage observed at 20D time point and a near significant change (p=0.08) observed at 5D time point. Structural and biochemical changes in bone tissue are dependent upon higher vibration frequencies of 125 Hz, 250 Hz and the duration of vibration (5D, 20D). PMID:25843564

  16. Effect of higher frequency components and duration of vibration on bone tissue alterations in the rat-tail model.

    PubMed

    Peelukhana, Srikara V; Goenka, Shilpi; Kim, Brian; Kim, Jay; Bhattacharya, Amit; Stringer, Keith F; Banerjee, Rupak K

    2015-01-01

    To formulate more accurate guidelines for musculoskeletal disorders (MSD) linked to Hand-Arm Vibration Syndrome (HAVS), delineation of the response of bone tissue under different frequencies and duration of vibration needs elucidation. Rat-tails were vibrated at 125 Hz (9 rats) and 250 Hz (9 rats), at 49 m/s(2), for 1D (6 rats), 5D (6 rats) and 20D (6 rats); D=days (4 h/d). Rats in the control group (6 rats for the vibration groups; 2 each for 1D, 5D, and 20D) were left in their cages, without being subjected to any vibration. Structural and biochemical damages were quantified using empty lacunae count and nitrotyrosine signal-intensity, respectively. One-way repeated-measure mixed-model ANOVA at p<0.05 level of significance was used for analysis. In the cortical bone, structural damage quantified through empty lacunae count was significant (p<0.05) at 250 Hz (10.82 ± 0.66) in comparison to the control group (7.41 ± 0.76). The biochemical damage was significant (p<0.05) at both the 125 Hz and 250 Hz vibration frequencies. The structural damage was significant (p<0.05) at 5D for cortical bone while the trabecular bone showed significant (p<0.05) damage at 20D time point. Further, the biochemical damage increased with increase in the duration of vibration with a significant (p<0.05) damage observed at 20D time point and a near significant change (p=0.08) observed at 5D time point. Structural and biochemical changes in bone tissue are dependent upon higher vibration frequencies of 125 Hz, 250 Hz and the duration of vibration (5D, 20D).

  17. Communication: Quantitative multi-site frequency maps for amide I vibrational spectroscopy

    SciTech Connect

    Reppert, Mike; Tokmakoff, Andrei

    2015-08-14

    An accurate method for predicting the amide I vibrational spectrum of a given protein structure has been sought for many years. Significant progress has been made recently by sampling structures from molecular dynamics simulations and mapping local electrostatic variables onto the frequencies of individual amide bonds. Agreement with experiment, however, has remained largely qualitative. Previously, we used dipeptide fragments and isotope-labeled constructs of the protein G mimic NuG2b as experimental standards for developing and testing amide I frequency maps. Here, we combine these datasets to test different frequency-map models and develop a novel method to produce an optimized four-site potential (4P) map based on the CHARMM27 force field. Together with a charge correction for glycine residues, the optimized map accurately describes both experimental datasets, with average frequency errors of 2–3 cm{sup −1}. This 4P map is shown to be convertible to a three-site field map which provides equivalent performance, highlighting the viability of both field- and potential-based maps for amide I spectral modeling. The use of multiple sampling points for local electrostatics is found to be essential for accurate map performance.

  18. Distinct frequency dependent effects of whole-body vibration on non-fractured bone and fracture healing in mice.

    PubMed

    Wehrle, Esther; Wehner, Tim; Heilmann, Aline; Bindl, Ronny; Claes, Lutz; Jakob, Franz; Amling, Michael; Ignatius, Anita

    2014-08-01

    Low-magnitude high-frequency vibration (LMHFV) provokes anabolic effects in non-fractured bone; however, in fracture healing, inconsistent results were reported and optimum vibration conditions remain unidentified. Here, we investigated frequency dependent effects of LMHFV on fracture healing. Twelve-week-old, female C57BL/6 mice received a femur osteotomy stabilized using an external fixator. The mice received whole-body vibrations (20 min/day) with 0.3g peak-to-peak acceleration and a frequency of either 35 or 45 Hz. After 10 and 21 days, the osteotomized femurs and intact bones (contra-lateral femurs, lumbar spine) were evaluated using bending-testing, µ-computed tomography, and histomorphometry. In non-fractured trabecular bone, vibration with 35 Hz significantly increased the relative amount of bone (+28%) and the trabecular number (+29%), whereas cortical bone was not influenced. LMHFV with 45 Hz failed to provoke anabolic effects in trabecular or cortical bone. Fracture healing was not significantly influenced by whole-body vibration with 35 Hz, whereas 45 Hz significantly reduced bone formation (-64%) and flexural rigidity (-34%) of the callus. Although the exact mechanisms remain open, our results suggest that small vibration setting changes could considerably influence LMHFV effects on bone formation in remodeling and repair, and even disrupt fracture healing, implicating caution when treating patients with impaired fracture healing.

  19. Focusing vibrating targets in frequency-modulation continuous-wave-synthetic aperture radar with Doppler keystone transform

    NASA Astrophysics Data System (ADS)

    Hu, Yuxin; Zhang, Yuan; Sun, Jinping; Lei, Peng

    2016-04-01

    Vibrating targets generally induce sinusoidal micro-Doppler modulation in high resolution synthetic aperture radar (SAR). They could cause defocused and ghost results by conventional imaging algorithms. This paper proposes a method on vibrating target imaging in frequency-modulation continuous-wave (FMCW) SAR systems. The continuous motion of sensor platform during pulse time is considered in the signal model. Based on Bessel series expansion of the signal in the azimuth direction, the influence of platform motion on the azimuth frequency is eliminated after dechirp and deskew. In addition, the range walk is compensated in the two-dimensional frequency domain by Doppler keystone transform. Next, using range cell migration correction, the azimuth quadratic phase compensation and the range curvature correction are made in range-Doppler domain for the focus of paired echoes. The residual video phase of paired echoes is eliminated, and vibration parameters are estimated to compensate in the sinusoidal modulation phase. Then the deghosted image of vibrating targets can be obtained. The proposed method is applicable to multiple targets with various vibrating states due to no need of a priori knowledge of targets. Finally, simulations are carried out to validate the effectiveness of the method in FMCW-SAR imaging of vibrating targets.

  20. Definitions of non-stationary vibration power for time-frequency analysis and computational algorithms based upon harmonic wavelet transform

    NASA Astrophysics Data System (ADS)

    Heo, YongHwa; Kim, Kwang-joon

    2015-02-01

    While the vibration power for a set of harmonic force and velocity signals is well defined and known, it is not as popular yet for a set of stationary random force and velocity processes, although it can be found in some literatures. In this paper, the definition of the vibration power for a set of non-stationary random force and velocity signals will be derived for the purpose of a time-frequency analysis based on the definitions of the vibration power for the harmonic and stationary random signals. The non-stationary vibration power, defined as the short-time average of the product of the force and velocity over a given frequency range of interest, can be calculated by three methods: the Wigner-Ville distribution, the short-time Fourier transform, and the harmonic wavelet transform. The latter method is selected in this paper because band-pass filtering can be done without phase distortions, and the frequency ranges can be chosen very flexibly for the time-frequency analysis. Three algorithms for the time-frequency analysis of the non-stationary vibration power using the harmonic wavelet transform are discussed. The first is an algorithm for computation according to the full definition, while the others are approximate. Noting that the force and velocity decomposed into frequency ranges of interest by the harmonic wavelet transform are constructed with coefficients and basis functions, for the second algorithm, it is suggested to prepare a table of time integrals of the product of the basis functions in advance, which are independent of the signals under analysis. How to prepare and utilize the integral table are presented. The third algorithm is based on an evolutionary spectrum. Applications of the algorithms to the time-frequency analysis of the vibration power transmitted from an excitation source to a receiver structure in a simple mechanical system consisting of a cantilever beam and a reaction wheel are presented for illustration.

  1. Time-dependent wave packet averaged vibrational frequencies from femtosecond stimulated Raman spectra

    NASA Astrophysics Data System (ADS)

    Wu, Yue-Chao; Zhao, Bin; Lee, Soo-Y.

    2016-02-01

    Femtosecond stimulated Raman spectroscopy (FSRS) on the Stokes side arises from a third order polarization, P(3)(t), which is given by an overlap of a first order wave packet, |" separators=" Ψ2 ( 1 ) ( p u , t ) > , prepared by a narrow band (ps) Raman pump pulse, Epu(t), on the upper electronic e2 potential energy surface (PES), with a second order wave packet, <" separators=" Ψ1 ( 2 ) ( p r ∗ , p u , t ) | , that is prepared on the lower electronic e1 PES by a broadband (fs) probe pulse, Epr(t), acting on the first-order wave packet. In off-resonant FSRS, |" separators=" Ψ2 ( 1 ) ( p u , t ) > resembles the zeroth order wave packet |" separators=" Ψ1 ( 0 ) ( t ) > on the lower PES spatially, but with a force on |" separators=" Ψ2 ( 1 ) ( p u , t ) > along the coordinates of the reporter modes due to displacements in the equilibrium position, so that <" separators=" Ψ1 ( 2 ) ( p r ∗ , p u , t ) | will oscillate along those coordinates thus giving rise to similar oscillations in P(3)(t) with the frequencies of the reporter modes. So, by recovering P(3)(t) from the FSRS spectrum, we are able to deduce information on the time-dependent quantum-mechanical wave packet averaged frequencies, ω ¯ j ( t ) , of the reporter modes j along the trajectory of |" separators=" Ψ1 ( 0 ) ( t ) > . The observable FSRS Raman gain is related to the imaginary part of P(3)(ω). The imaginary and real parts of P(3)(ω) are related by the Kramers-Kronig relation. Hence, from the FSRS Raman gain, we can obtain the complex P(3)(ω), whose Fourier transform then gives us the complex P(3)(t) to analyze for ω ¯ j ( t ) . We apply the theory, first, to a two-dimensional model system with one conformational mode of low frequency and one reporter vibrational mode of higher frequency with good results, and then we apply it to the time-resolved FSRS spectra of the cis-trans isomerization of retinal in rhodopsin [P. Kukura et al., Science 310, 1006 (2005)]. We obtain the vibrational

  2. Vibrational spectroscopy at interfaces by IR-VIS sum-frequency generation using CLIO FEL

    SciTech Connect

    Peremans, A.; Tadjeddine, A.; Wan Quan, Z.

    1995-12-31

    IR-vis sum-frequency generation (SFG) has developed into a versatile technique for probing the vibrational structure of interfaces. To overcome the limited spectral range accessible by benchtop IR lasers, we have developed an SFG spectrometer that makes use of the broad band tuneable infrared beam provided by the CLIO-FEL. We will evaluate the gain in sensitivity of the FEL-SFG spectrometer in comparison to that of benchtop lasers, taking account of the surface damage by laser heating. Thereafter, we review the different research projects undertaken using this facility: (1) The interface selectivity of SFG makes it particularly suitable for probing buried liquid/solid interface. We took advantage of the spectrometer sensitivity to monitor the electrochemical deposition of hydrogen on platinum single crystals at under- and overpotential (2) Because of its sensitivity to the molecular symmetry, SFG allows probing the conformation of self assembled monolayers deposited on metals. We discuss SFG spectra of {omega}(4-nitroanilino)-dodecane adsorbed on polycrystalline gold and silver films; in the 1550 - 900 cm{sup -1} spectral range. (3) We have undertaken a spectroscopic approach for the investigation of polymer films adhesion on glass. Polyurethane/glass interface is investigated in the 2200 - 1600 cin{sup -1} spectral region. (4) The use of the CLIO FEL allows probing of the vibrational dynamics of the prominent IR active vibrations between 1500 and 500 cm{sup -1} of fullerene epitaxial films. These modes are modified upon charge transfer from the substrate to the C{sub 60} molecules. Preliminary SFG spectra of C{sub 60}/Ag interface are presented. (5) Site specific detection of CO adsorption and CO + O coadsorption on Pd(111) are studied.

  3. Density relaxation of a near-critical fluid in response to local heating and low frequency vibration in microgravity.

    PubMed

    Jounet, Arnaud

    2002-03-01

    The response of a confined near-critical fluid to local heating in the presence of vibration is studied by means of two-dimensional numerical simulations of the compressible and unsteady Navier-Stokes equations written for a van der Waals fluid. As in the experiments performed two years ago onboard the Mir orbital station, two different regimes of density distribution are observed. For sufficiently low frequency and high amplitude vibration, two thermal plumes develop from the heat source along the vibration axis. Otherwise (higher frequency and/or lower amplitude), density inhomogeneities caused by heating stay around the heat source. For this regime, the pair of vortices created in each half period absorbs the preceding one, while it is convected away for the double-plume regime. As time goes on, this process repeats, with a lateral extension of the low density region. At lower frequencies, instabilities appear in the flow, thus corroborating again microgravity experiments.

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

    PubMed

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

    2016-06-21

    It is generally accepted that the mechanical properties of soda lime silica (SLS) glass can be affected by the interaction between sodium ions and hydrous species (silanol groups and water molecules) in its surface region. While the amount of these hydrous species can be estimated from hydrogen profiles and infrared spectroscopy, their chemical environment in the glass network is still not well understood. This work employed vibrational sum frequency generation (SFG) spectroscopy to investigate the chemical environment of hydrous species in the surface region of SLS float glass. SLS float glass shows sharp peaks in the OH stretching vibration region in SFG spectra, while the OH stretch peaks of glasses that do not have leachable sodium ions and the OH peaks of water molecules in condensed phases are normally broad due to fast hydrogen bonding dynamics. The hydrous species responsible for the sharp SFG peaks for the SLS float glass were found to be thermodynamically more stable than physisorbed water molecules, did not exchange with D2O, and were associated with the sodium concentration gradient in the dealkalized subsurface region. These results suggested that the hydrous species reside in static solvation shells defined by the silicate network with relatively slow hydrogen bonding dynamics, compared to physisorbed water layers on top of the glass surface. A putative radial distribution of the hydrous species within the SLS glass network was estimated based on the OH SFG spectral features, which could be compared with theoretical distributions calculated from computational simulations. PMID:27254814

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

    PubMed

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

    2016-06-21

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

  6. Vibrations of an elastic cylindrical shell near the lowest cut-off frequency

    NASA Astrophysics Data System (ADS)

    Kaplunov, J.; Manevitch, L. I.; Smirnov, V. V.

    2016-05-01

    A new asymptotic approximation of the dynamic equations in the two-dimensional classical theory of thin-elastic shells is established for a circular cylindrical shell. It governs long wave vibrations in the vicinity of the lowest cut-off frequency. At a fixed circumferential wavenumber, the latter corresponds to the eigenfrequency of in-plane vibrations of a thin almost inextensible ring. It is stressed that the well-known semi-membrane theory of cylindrical shells is not suitable for tackling a near-cut-off behaviour. The dispersion relation within the framework of the developed formulation coincides with the asymptotic expansion of the dispersion relation originating from full two-dimensional shell equations. Asymptotic analysis also enables refining the geometric hypotheses underlying various ad hoc set-ups, including the assumption on vanishing of shear and circumferential mid-surface deformations used in the semi-membrane theory. The obtained results may be of interest for dynamic modelling of elongated cylindrical thin-walled structures, such as carbon nanotubes.

  7. Accurate Quartic Force Fields and Vibrational Frequencies for HCN and HNC

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Dateo, Christopher E.; Gazdy, Bela; Bowman, Joel M.

    1993-01-01

    The quartic force fields of HCN and HNC are determined using atomic natural orbital one-particle basis sets of spdf/spd and spdfg/spdf quality in conjunction with the CCSD(T) electron correlation method (singles and doubles coupled-cluster theory plus a perturbation estimate of the effects of connected triple excitations). The HCN force field is in good agreement with a recent experimentally derived force field and also with the force field recently computed by Wong and Bacskay. On the basis of the good agreement obtained for HCN, it is argued that the ab initio quartic force field for HNC is superior to a prior force field derived from experiment. The harmonic frequencies of HNC are predicted to be 3822 +/- 10, 472 +/- 5, and 2051 +/- 10 cm(exp -1) for omega(sub 1), omega(sub 2), and omega(sub 3), respectively; the experimentally derived values are above these values and fall outside the estimated uncertainties. Using the quartic force field, spectroscopic constants are predicted for HNC based on a vibrational second-order perturbation theory analysis. It is also asserted that the gas-phase fundamental nu(sub 3) for HNC is slightly lower than the matrix isolation value. The range of validity of the quartic force fields is investigated by comparison of variational vibrational energies computed with the quartic force fields to those obtained from our recently reported global HCN/HNC potential energy surface and also to experimental data.

  8. Accurate Quartic Force Fields and Vibrational Frequencies for HCN and HNC

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Dateo, Christopher E.; Gazdy, Bela; Bowman, Joel M.

    1993-01-01

    The quartic force fields of HCN and HNC are determined using atomic natural orbital one-particle basis sets of spdf/spd and spdfg/spdf quality in conjunction with the CCSD(T) electron correlation method (singles and doubles coupled-cluster theory plus a perturbational estimate of the effects of connected triple excitations). The HCN force field is in good agreement with a recent experimentally derived force field and also with the force field recently computed by Wong and Bacskay. On the basis of the good agreement obtained for HCN, it is argued that the ab initio quartic force field for HNC is superior to a prior force field derived from experiment. The harmonic frequencies of HNC are predicted to be 3822 +/- 10,472 +/- 5, and 2051 +/-10/cm for omega1, omega2, and omega3, respectively; the experimentally derived values are above these values and fall outside the estimated uncertainties. Using the quartic force field, spectroscopic constants are predicted for HNC based on a vibrational second-order perturbation theory analysis. It is also asserted that the gas-phase fundamental v(sub 3) for HNC is slightly lower than the matrix isolation value. The range of validity of the quartic force fields is investigated by comparison of variational vibrational energies computed with the quartic force fields to those obtained from our recently reported global HCN/HNC potential energy surface and also to experimental data.

  9. Ab Initio Potential Energy Surfaces and the Calculation of Accurate Vibrational Frequencies

    NASA Technical Reports Server (NTRS)

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

    1995-01-01

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

  10. The acute effects of different whole-body vibration amplitudes and frequencies on flexibility and vertical jumping performance.

    PubMed

    Gerodimos, Vassilis; Zafeiridis, Andreas; Karatrantou, Konstantina; Vasilopoulou, Theodora; Chanou, Konstantina; Pispirikou, Eleni

    2010-07-01

    Frequency and amplitude determine the training load of whole-body vibration (WBV) exercise and thereby possible neuromuscular adaptations. We investigated the effects of amplitude and frequency of a single bout of WBV on flexibility and squat jump performance (SJ) and the time-course of these effects. In the amplitude study, twenty-five females performed three vibration protocols (VPs) for 6 min at frequency of 25Hz and amplitudes of 4 mm, 6 mm, and 8 mm and one control protocol (CP). In the frequency study, eighteen females performed three VPs at 6mm amplitude and frequencies of 15 Hz, 20 Hz, and 30 Hz and one CP. Flexibility and SJ were measured before, immediately-post and 15 min recovery. All protocols were performed on a side-to-side alternating vibration plate. In the amplitude study, flexibility was improved (p<0.01) immediately-post in VP4, VP6, VP8 (31.8+/-8.2, 31.9+/-7.6, 31.5+/-7.9, respectively) and at 15 min recovery (31.6+/-8.1, 31.5+/-7.9, 31.0+/-8.2, respectively) vs. pre-vibration (30.2+/-8.6, 30.3+/-8.1, 30.2+/-8.3, respectively), but remained unchanged in CP (30.6+/-8.3 immediately-post, 30.7+/-8.2 at 15 min vs. 30.4+/-8.2 pre-vibration). In the frequency study, flexibility was improved (p<0.01) immediately-post in VP15, VP20, VP30 (31.5+/-5.2, 31.3+/-5, 31.7+/-5.3, respectively) and at 15 min recovery (31.3+/-5.4, 31.3+/-5.0, 31.3+/-5.3, respectively) vs. pre-vibration (30.6+/-5.4, 30.2+/-5.7, 30.3+/-5.9, respectively), but not in CP (30.7+/-5.1 immediately-post, 30.6+/-5 at 15 min vs. pre-vibration 30.5+/-5.7). There were no significant effects of amplitude or frequency on SJ. In conclusion, a single WBV bout using a side-to-side alternating vibration plate may increase flexibility which persists for at least 15 min, without altering jumping performance. These effects were observed irrespective of frequency and amplitude.

  11. Note: A kinematic shaker system for high amplitude, low frequency vibration testing

    NASA Astrophysics Data System (ADS)

    Swaminathan, Anand; Poese, Matthew E.; Smith, Robert W. M.; Garrett, Steven L.

    2015-11-01

    This note describes a shaker system capable of high peak-velocity, large amplitude, low frequency, near-sinusoidal excitation that has been constructed and employed in experiments on the inhibition of Rayleigh-Bénard convection using acceleration modulation. The production of high peak-velocity vibration is of interest in parametric excitation problems of this type and reaches beyond the capabilities of standard electromagnetic shakers. The shaker system described employs a kinematic linkage to two counter-rotating flywheels, driven by a variable-speed electrical motor, producing peak-to-peak displacements of 15.24 cm to a platform mounted on two guide rails. In operation, this shaker has been demonstrated to produce peak speeds of up to 3.7 m/s without failure.

  12. Sum Frequency Generation Vibrational Spectroscopy of Pyridine Hydrogenation on Platinum Nanoparticles

    SciTech Connect

    Bratlie, Kaitlin M.; Komvopoulos, Kyriakos; Somorjai, Gabor A.

    2008-02-22

    Pyridine hydrogenation in the presence of a surface monolayer consisting of cubic Pt nanoparticles stabilized by tetradecyltrimethylammonium bromide (TTAB) was investigated by sum frequency generation (SFG) vibrational spectroscopy using total internal reflection (TIR) geometry. TIR-SFG spectra analysis revealed that a pyridinium cation (C{sub 5}H{sub 5}NH{sup +}) forms during pyridine hydrogenation on the Pt nanoparticle surface, and the NH group in the C{sub 5}H{sub 5}NH{sup +} cation becomes more hydrogen bound with the increase of the temperature. In addition, the surface coverage of the cation decreases with the increase of the temperature. An important contribution of this study is the in situ identification of reaction intermediates adsorbed on the Pt nanoparticle monolayer during pyridine hydrogenation.

  13. Vibrational Sum Frequency Spectroscopy on Polyelectrolyte Multilayers: Effect of Molecular Surface Structure on Macroscopic Wetting Properties.

    PubMed

    Gustafsson, Emil; Hedberg, Jonas; Larsson, Per A; Wågberg, Lars; Johnson, C Magnus

    2015-04-21

    Adsorption of a single layer of molecules on a surface, or even a reorientation of already present molecules, can significantly affect the surface properties of a material. In this study, vibrational sum frequency spectroscopy (VSFS) has been used to study the change in molecular structure at the solid-air interface following thermal curing of polyelectrolyte multilayers of poly(allylamine hydrochloride) and poly(acrylic acid). Significant changes in the VSF spectra were observed after curing. These changes were accompanied by a distinct increase in the static water contact angle, showing how the properties of the layer-by-layer molecular structure are controlled not just by the polyelectrolyte in the outermost layer but ultimately by the orientation of the chemical constituents in the outermost layers. PMID:25859709

  14. Diatomic bond lengths and vibrational frequencies: assessment of recently developed exchange-correlation functionals

    NASA Astrophysics Data System (ADS)

    Menconi, Giuseppina; Tozer, David J.

    2002-07-01

    Bond lengths and harmonic vibrational frequencies of 45 singlet ground state diatomic molecules, drawn evenly from three rows of the periodic table (Li-Br), are determined using Kohn-Sham theory with the HCTH93, HCTH407, 1/4, PBE, B3LYP, B97-2, and PBE0 exchange-correlation functionals. The highly parameterised 1/4 functional, which depends on the density and its gradient with no orbital exchange, provides the best overall performance. The 1/4 exchange-correlation enhancement factor plot differs considerably from that of HCTH93 and HCTH407. As demanded by the uniform density scaling condition, the curves of different Wigner-Seitz radius do not cross.

  15. Low-frequency vibration sensors based on a cascaded gapped cantilever

    NASA Astrophysics Data System (ADS)

    Hu, Y.; Tu, H.; Xu, Y.

    2016-09-01

    This paper reports the development of low-cost high-performance vibration sensors based on a cascaded asymmetric-gapped cantilever for low-frequency sensing. The cascaded structure is implemented to reduce the spring constant for a high sensitivity and simultaneously avoid the undesirable shear bending. A prototype with a proof mass of 40 g and an overall size of 124 mm × 39 mm × 5.1 mm (l × w × t) has been successfully constructed. The sensor body was made of aluminum and two lead zirconate titanate sheets were implemented as the sensing element. Based on a coherence method, a noise equivalent acceleration close to the theoretical value has been achieved at 35 Hz (~3 ng/√Hz). Finally, the prototype has been successfully demonstrated for ballistocardiogaph monitoring for both sitting and lying positions.

  16. Vibrationally resonant sum-frequency generation microscopy with a solid immersion lens

    PubMed Central

    Lee, Eun Seong; Lee, Sang-Won; Hsu, Julie; Potma, Eric O.

    2014-01-01

    We use a hemispheric sapphire lens in combination with an off-axis parabolic mirror to demonstrate high-resolution vibrationally resonant sum-frequency generation (VR-SFG) microscopy in the mid-infrared range. With the sapphire lens as an immersed solid medium, the numerical aperture (NA) of the parabolic mirror objective is enhanced by a factor of 1.72, from 0.42 to 0.72, close to the theoretical value of 1.76 ( = nsapphire). The measured lateral resolution is as high as 0.64 μm. We show the practical utility of the sapphire immersion lens by imaging collagen-rich tissues with and without the solid immersion lens. PMID:25071953

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

    NASA Astrophysics Data System (ADS)

    Zheng, Ren-Hui; Wei, Wen-Mei; Liu, Hao; Jing, Yuan-Yuan; Wang, Bo-Yang; Shi, Qiang

    2014-03-01

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

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

    SciTech Connect

    Zheng, Ren-Hui Liu, Hao; Jing, Yuan-Yuan; Wang, Bo-Yang; Shi, Qiang; Wei, Wen-Mei

    2014-03-14

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

  19. Two-dimensional concentrated-stress low-frequency piezoelectric vibration energy harvesters

    NASA Astrophysics Data System (ADS)

    Sharpes, Nathan; Abdelkefi, Abdessattar; Priya, Shashank

    2015-08-01

    Vibration-based energy harvesters using piezoelectric materials have long made use of the cantilever beam structure. Surmounting the deficiencies in one-dimensional cantilever-based energy harvesters has been a major focus in the literature. In this work, we demonstrate a strategy of using two-dimensional beam shapes to harvest energy from low frequency excitations. A characteristic Zigzag-shaped beam is created to compare against the two proposed two-dimensional beam shapes, all of which occupy a 25.4 × 25.4 mm2 area. In addition to maintaining the low-resonance bending frequency, the proposed beam shapes are designed with the goal of realizing a concentrated stress structure, whereby stress in the beam is concentrated in a single area where a piezoelectric layer may be placed, rather than being distributed throughout the beam. It is shown analytically, numerically, and experimentally that one of the proposed harvesters is able to provide significant increase in power production, when the base acceleration is set equal to 0.1 g, with only a minimal change in the resonant frequency compared to the current state-of-the-art Zigzag shape. This is accomplished by eliminating torsional effects, producing a more pure bending motion that is necessary for high electromechanical coupling. In addition, the proposed harvesters have a large effective beam tip whereby large tip mass may be placed while retaining a low-profile, resulting in a low volume harvester and subsequently large power density.

  20. Low frequency vibrational modes of oxygenated myoglobin, hemoglobins, and modified derivatives.

    PubMed

    Jeyarajah, S; Proniewicz, L M; Bronder, H; Kincaid, J R

    1994-12-01

    The low frequency resonance Raman spectra of the dioxygen adducts of myoglobin, hemoglobin, its isolated subunits, mesoheme-substituted hemoglobin, and several deuteriated heme derivatives are reported. The observed oxygen isotopic shifts are used to assign the iron-oxygen stretching (approximately 570 cm-1) and the heretofore unobserved delta (Fe-O-O) bending (approximately 420 cm-1) modes. Although the delta (Fe-O-O) is not enhanced in the case of oxymyoglobin, it is observed for all the hemoglobin derivatives, its exact frequency being relatively invariable among the derivatives. The lack of sensitivity to H2O/D2O buffer exchange is consistent with our previous interpretation of H2O/D2O-induced shifts of v(O-O) in the resonance Raman spectra of dioxygen adducts of cobalt-substituted heme proteins; namely, that those shifts are associated with alterations in vibrational coupling of v(O-O) with internal modes of proximal histidyl imidazole rather than to steric or electronic effects of H/D exchange at the active site. No evidence is obtained for enhancement of the v(Fe-N) stretching frequency of the linkage between the heme iron and the imidazole group of the proximal histidine. PMID:7983043

  1. Coupled rotor-fuselage vibration reduction with multiple frequency blade pitch control

    NASA Technical Reports Server (NTRS)

    Papavassiliou, I.; Friedmann, P. P.; Venkatesan, C.

    1991-01-01

    A nonlinear coupled rotor/flexible fuselage analysis has been developed and used to study the effects of higher harmonic blade pitch control on the vibratory hub loads and fuselage acceleration levels. Previous results, obtained with this model have shown that conventional higher harmonic control (HHC) inputs aimed at hub shear reduction cause an increase in the fuselage accelerations and vice-versa. It was also found that for simultaneous reduction of hub shears and fuselage accelerations, a pitch input representing a combination of two higher harmonic components of different frequencies was needed. Subsequently, it was found that this input could not be implemented through a conventional swashplate. This paper corrects a mistake originally made in the representation of the multiple frequency pitch input and shows that such a pitch input can be only implemented in the rotating reference frame. A rigorous mathematical solution is found, for the pitch input in the rotating reference frame, which produces simultaneous reduction of hub shears and fuselage acceleration. New insight on vibration reduction in coupled rotor/fuselage systems is obtained from the sensitivity of hub shears to the frequency and amplitude of the open loop HHC signal in the rotating reference frame. Finally the role of fuselage flexibility in this class of problems is determined.

  2. A high figure of merit vibrational energy harvester for low frequency applications

    NASA Astrophysics Data System (ADS)

    Nico, V.; Boco, E.; Frizzell, R.; Punch, J.

    2016-01-01

    Small-scale vibration energy harvesters that respond efficiently at low frequencies are challenging to realize. This paper describes the design and implementation of one such harvester, which achieves a high volumetric Figure of Merit (FoMv = 2.6% at 11.50 Hz) at the scale of a C-type battery and outperforms other state-of-the-art devices in the sub 20 Hz frequency range. The device employs a 2 Degree-of-Freedom velocity-amplified approach and electromagnetic transduction. The harvester comprises two masses oscillating one inside the other, between four sets of magnetic springs. Collisions between the two masses transfer momentum from the heavier to the lighter mass, exploiting velocity amplification. The paper first presents guidelines for designing and optimizing the transduction mechanism, before a nonlinear numerical model for the system dynamics is developed. Experimental characterisation of the harvester design is then presented to validate both the transducer optimization and the dynamics model. The resulting high FoMV demonstrates the effectiveness of the device for low frequency applications, such as human motion.

  3. Assessing the accuracy of some popular DFT methods for computing harmonic vibrational frequencies of water clusters

    NASA Astrophysics Data System (ADS)

    Howard, J. Coleman; Enyard, Jordan D.; Tschumper, Gregory S.

    2015-12-01

    A wide range of density functional theory (DFT) methods (37 altogether), including pure, hybrid, range-separated hybrid, double-hybrid, and dispersion-corrected functionals, have been employed to compute the harmonic vibrational frequencies of eight small water clusters ranging in size from the dimer to four different isomers of the hexamer. These computed harmonic frequencies have been carefully compared to recently published benchmark values that are expected to be very close to the CCSD(T) complete basis set limit. Of the DFT methods examined here, ωB97 and ωB97X are the most consistently accurate, deviating from the reference values by less than 20 cm-1 on average and never more than 60 cm-1. The performance of double-hybrid methods including B2PLYP and mPW2-PLYP is only slightly better than more economical approaches, such as the M06-L pure functional and the M06-2X hybrid functional. Additionally, dispersion corrections offer very little improvement in computed frequencies.

  4. Effect of whole body vibration frequency on neuromuscular activity in ACL-deficient and healthy males

    PubMed Central

    Giombini, A; Menotti, F; Piccinini, A; Fagnani, F; Di Cagno, A; Macaluso, A; Pigozzi, F

    2015-01-01

    Whole-body vibration (WBV) has been shown to enhance muscle activity via reflex pathways, thus having the potential to contrast muscle weakness in individuals with rupture of the anterior cruciate ligament (ACL). The present study aimed to compare the magnitude of neuromuscular activation during WBV over a frequency spectrum from 20 to 45 Hz between ACL-deficient and healthy individuals. Fifteen males aged 28±4 with ACL rupture and 15 age-matched healthy males were recruited. Root mean square (RMS) of the surface electromyogram from the vastus lateralis in both limbs was computed during WBV in a static half-squat position at 20, 25, 30, 35, 40 and 45 Hz, and normalized to the RMS while maintaining the half-squat position without vibration. The RMS of the vastus lateralis in the ACL-deficient limb was significantly greater than in the contralateral limb at 25, 30, 35 and 40 Hz (P<0.05) and in both limbs of the healthy participants (dominant limb at 25, 30, 35, 40 and 45 Hz, P<0.05; non dominant limb at 20, 25, 30, 35, 40 and 45 Hz, P<0.05). The greater neuromuscular activity in the injured limb compared to the uninjured limb of the ACL-deficient patients and to both limbs of the healthy participants during WBV might be due to either augmented excitatory or reduced inhibitory neural inflow to motoneurons of the vastus lateralis through the reflex pathways activated by vibratory stimuli. The study provides optimal WBV frequencies which might be used as reference values for ACL-deficient patients. PMID:26424928

  5. A study of the eigenvectors of the low-frequency vibrational modes in crystalline adenosine via high pressure Raman spectroscopy.

    PubMed

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

    2014-12-01

    High-pressure Raman spectroscopy has been used to study the eigenvectors and eigenvalues of the vibrational modes of crystalline adenosine at 295 K by evaluating the logarithmic derivative of the vibrational frequency with respect to pressure: [Formula: see text]. Crystalline samples of molecular materials such as adenosine will 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 found to be a diagnostic probe of the nature of the eigenvector of the vibrational modes. Stretching modes which are predominantly internal to the molecule have low logarithmic derivatives while external modes have higher logarithmic derivatives. Particular interest is paid to the low-frequency (≤150 cm(-1)) modes. Based on the pressure dependence of its logarithmic derivative, a mode near 49 cm(-1) is identified as internal mode. The other modes below 400 cm(-1) have pressure dependences of their logarithmic derivatives consistent with being either (1) modes which are mainly external, meaning that the molecules of the unit cell vibrate against each other in translational or librational motions (or linear combinations thereof), or (2) torsional or bending modes involving a large number of atoms, mainly within a molecule. The modes above 400 cm(-1) all have pressure dependences of their logarithmic derivatives consistent with being mainly internal modes. PMID:24127792

  6. Energy Expenditure and Substrate Oxidation in Response to Side-Alternating Whole Body Vibration across Three Commonly-Used Vibration Frequencies

    PubMed Central

    Fares, Elie-Jacques; Charrière, Nathalie; Montani, Jean-Pierre; Schutz, Yves; Dulloo, Abdul G.; Miles-Chan, Jennifer L.

    2016-01-01

    Background and Aim There is increasing recognition about the importance of enhancing energy expenditure (EE) for weight control through increases in low-intensity physical activities comparable with daily life (1.5–4 METS). Whole-body vibration (WBV) increases EE modestly and could present both a useful adjuvant for obesity management and tool for metabolic phenotyping. However, it is unclear whether a “dose-response” exists between commonly-used vibration frequencies (VF) and EE, nor if WBV influences respiratory quotient (RQ), and hence substrate oxidation. We aimed to investigate the EE-VF and RQ-VF relationships across three different frequencies (30, 40, and 50Hz). Methods EE and RQ were measured in 8 healthy young adults by indirect calorimetry at rest, and subsequently during side-alternating WBV at one of 3 VFs (30, 40, and 50 Hz). Each frequency was assessed over 5 cycles of intermittent WBV (30s vibration/30s rest), separated by 5 min seated rest. During the WBV participants stood on the platform with knees flexed sufficiently to maintain comfort, prevent transmission of vibration to the upper body, and minimise voluntary physical exertion. Repeatability was assessed across 3 separate days in a subset of 4 individuals. In order to assess any sequence/habituation effect, an additional group of 6 men underwent 5 cycles of intermittent WBV (30s vibration/30s rest) at 40 Hz, separated by 5 min seated rest. Results Side-alternating WBV increased EE relative to standing, non-vibration levels (+36%, p<0.001). However, no differences in EE were observed across VFs. Similarly, no effect of VF on RQ was found, nor did WBV alter RQ relative to standing without vibration. Conclusion No relationship could be demonstrated between EE and VF in the range of 30-50Hz, and substrate oxidation did not change in response to WBV. Furthermore, the thermogenic effect of intermittent WBV, whilst robust, was quantitatively small (<2 METS). PMID:26974147

  7. Quantum Monte Carlo Simulation of Vibrational Frequency Shifts of CO in Solid para-HYDROGEN

    NASA Astrophysics Data System (ADS)

    Wang, Lecheng; Le Roy, Robert; Roy, Pierre-Nicholas

    2014-06-01

    Stimulated by Fajardo's remarkable study of the rovibrational spectra of CO isotopologues trapped in solid para-hydrogen, we have performed quantum Monte Carlo simulations to predict his observed vibrational frequency shifts and inertial rotational constants using 2-body potentials based on the best available models for the pH_2-pH_2 and CO-pH_2, potential energy functions. We started by fitting an analytic `Morse/Long-Range' (MLR) function to the 1D ``adiabaic hindered rotor" version of Hinde's 5D pH_2-pH_2 potential developed by Faruk et al. We then modified it to take account of many-body effects by scaling it until it yielded the correct equilibrium lattice parameters for the fcc and hcp structures of pure solid para-hydrogen. A CO molecule was then placed at different interstitial or substitution sites in large equilibrated fcc or hcp para-hydrogen lattices, and the structural and dynamical behaviors of the micro-solvation environment around CO were simulated with a PIMC algorithm using a 2D effective pH_2-CO potential based on the 5D H_2--CO potential energy surface recently reported by Li et al., with a lattice sum of values of the 2D CO vibrational difference potential being use to predict the vibrational frequency shift. The effective rotational constants Beff for CO in different solid para-hydrogen structures were also calculated and compared with the experimental observations and with predicted Beff values for CO in large-sized para-hydrogen--CO clusters. M. E. Fajardo, J. Phys. Chem. A 117, 13504 (2013). R. Hinde, J. Chem. Phys., 128, 154308 (2008). H. Li, X-L. Zhang, R.J. Le Roy, and P.-N. Roy, J. Chem. Phys. 139, 164315 (2013). R.J. Le Roy, C.C. Haugen, J. Tao and Hui Li, Mol. Phys., 109, 435 (2011) N. Faruk, R.J. Le Roy, and P.-N. Roy, J. Chem. Phys. (submitted December 2013). Y. Mizumoto and Y. Ohtsuki, Chem. Phys. Lett. 501, 304 (2011).

  8. Spatial hearing in Cope's gray treefrog: II. Frequency-dependent directionality in the amplitude and phase of tympanum vibrations.

    PubMed

    Caldwell, Michael S; Lee, Norman; Schrode, Katrina M; Johns, Anastasia R; Christensen-Dalsgaard, Jakob; Bee, Mark A

    2014-04-01

    Anuran ears function as pressure difference receivers, and the amplitude and phase of tympanum vibrations are inherently directional, varying with sound incident angle. We quantified the nature of this directionality for Cope's gray treefrog, Hyla chrysoscelis. We presented subjects with pure tones, advertisement calls, and frequency-modulated sweeps to examine the influence of frequency, signal level, lung inflation, and sex on ear directionality. Interaural differences in the amplitude of tympanum vibrations were 1-4 dB greater than sound pressure differences adjacent to the two tympana, while interaural differences in the phase of tympanum vibration were similar to or smaller than those in sound phase. Directionality in the amplitude and phase of tympanum vibration were highly dependent on sound frequency, and directionality in amplitude varied slightly with signal level. Directionality in the amplitude and phase of tone- and call-evoked responses did not differ between sexes. Lung inflation strongly affected tympanum directionality over a narrow frequency range that, in females, included call frequencies. This study provides a foundation for further work on the biomechanics and neural mechanisms of spatial hearing in H. chrysoscelis, and lends valuable perspective to behavioral studies on the use of spatial information by this species and other frogs.

  9. Large low-frequency vibration attenuation induced by arrays of piezoelectric patches shunted with amplifier-resonator feedback circuits

    NASA Astrophysics Data System (ADS)

    Wang, Gang; Chen, Shengbing

    2016-01-01

    Periodic arrays of piezoelectric patches shunted by amplifier-resonator circuits are attached to a beam in order to gain large low-frequency attenuations in the propagation of flexural beam vibration. A numerical model based on the transfer matrix methodology and Bloch theory are built to predict the band gaps and attenuation factors as well as the transmission of vibration in the proposed smart metamaterials. Influences of circuital parameters on attenuation factors and the equivalent Young’s modulus are studied. It is found that the central frequency of attenuations is lower than the resonant frequency because of the negative equivalent elastic modulus of piezoelectric patches at frequencies lower than the resonance. Finite element simulations and vibration experiments are conducted on a 10 mm-thick aluminium alloy beam with six pairs of piezoelectric patches glued on it. Based on theoretical calculations, three sets of circuital parameters are chosen to gain large vibration transmission attenuations around the lowest three modal peaks. Significant attenuation is found in the experimental results, which is predicted in theoretical calculations and finite element simulations. A superlattice metamaterial specimen with a combination of three different sets of circuital parameters is also studied in order to gain wide attenuation frequency ranges.

  10. Low-frequency vibrations in resonance Raman spectra of horse heart myoglobin. Iron-ligand and iron-nitrogen vibrational modes.

    PubMed

    Desbois, A; Lutz, M; Banerjee, R

    1979-04-17

    The low-frequency regions (150--700 cm-1) of resonance Raman (RR) spectra of various complexes of oxidized and reduced horse heart myoglobin were examined by use of 441.6-nm excitation. In this frequency range, RR spectra show 10 bands common to all myoglobin derivatives (numbered here for convenience from I to X). Relative intensities of bands IV, V, and X constitute good indicators of the doming state of the heme and, consequently, of the spin state of the iron atom. An additional band is present for several complexes (fluorometmyoglobin, hydroxymetmyoglobin, azidometmyoglobin, and oxymyoglobin). Isotopic substitutions on the exogenous ligands and of the iron atom (56Fe leads to 54Fe) allow us to assign these additional lines to the stretching vibrations of the Fe-sixth ligand bond. Similarly, bands II are assigned to stretching vibrations of the Fe-N-(pyrrole) bonds. An assignment of bands VI to stretching vibrations of the Fe-Nepsilon(proximal histidine) bonds is also proposed. Mechanisms for the resonance enhancement of the main low-frequency bands are discussed on the basis of the excitation profiles and of the dispersion curves for depolarization ratios obtained for fluorometmyoglobin and hydroxymetmyoglobin.

  11. Accurate Lineshapes from Sub-1 cm-1 Resolution Sum Frequency Generation Vibrational Spectroscopy of α-Pinene at Room Temperature

    SciTech Connect

    Mifflin, Amanda L.; Velarde Ruiz Esparza, Luis A.; Ho, Junming; Psciuk, Brian; Negre, Christian; Ebben, Carlena J.; Upshur, Mary Alice; Lu, Zhou; Strick, Benjamin; Thomson, Regan; Batista, Victor; Wang, Hongfei; Geiger, Franz M.

    2015-02-26

    Room temperature sub-wavenumber high-resolution broadband sum frequency generation (HR-BB-SFG) spectra of the common terpene (+)-α-pinene reveal ten peaks in the C–H stretching region. The spectral resolution exceeds that of Fourier transform infrared, femtosecond stimulated Raman, and traditional BB-SFG and scanning SFG spectroscopy of the same molecule. Experiment and simulation show the spectral lineshapes to be accurate. Homogeneous vibrational decoherence lifetimes of up to 1.7 psec are assigned to specific oscillators and compare favorably to lifetimes computed from density functional tight binding molecular dynamics calculations, while phase-resolved spectra yield orientation information for them. We propose the new spectroscopy as an attractive alternative to time-resolved vibrational spectroscopy or heterodyne-detection schemes for studying vibrational energy relaxation and vibrational coherences in molecules.

  12. Rovibrational Spectroscopic Constants and Fundamental Vibrational Frequencies for Isotopologues of Cyclic and Bent Singlet HC2N isomers

    NASA Technical Reports Server (NTRS)

    Inostroza, Natalia; Fortenberry, Ryan C.; Huang, Xinchuan; Lee, Timothy J.

    2013-01-01

    Through established, highly-accurate ab initio quartic force fields (QFFs), a complete set of fundamental vibrational frequencies, rotational constants, and rovibrational coupling and centrifugal distortion constants have been determined for both the cyclic 1(sup 1) 1A' and bent 2(sup 1)A' DCCN, H(C13)CCN, HC(C-13)N, and HCC(N-15) isotopologues of HCCN. Spectroscopic constants are computed for all isotopologues using second-order vibrational perturbation theory (VPT2), and the fundamental vibrational frequencies are computed with VPT2 and vibrational configuration interaction (VCI) theory. Agreement between VPT2 and VCI results is quite good with the fundamental vibrational frequencies of the bent isomer isotopologues in accord to within a 0.1 to 3.2 / cm range. Similar accuracies are present for the cyclic isomer isotopologues. The data generated here serve as a reference for astronomical observations of these closed-shell, highly-dipolar molecules using new, high-resolution telescopes and as reference for laboratory studies where isotopic labeling may lead to elucidation of the formation mechanism for the known interstellar molecule: X 3A0 HCCN.

  13. Rovibrational spectroscopic constants and fundamental vibrational frequencies for isotopologues of cyclic and bent singlet HC{sub 2}N isomers

    SciTech Connect

    Inostroza, Natalia; Fortenberry, Ryan C.; Lee, Timothy J.; Huang, Xinchuan

    2013-12-01

    Through established, highly accurate ab initio quartic force fields, a complete set of fundamental vibrational frequencies, rotational constants, and rovibrational coupling and centrifugal distortion constants have been determined for both the cyclic 1 {sup 1} A' and bent 2 {sup 1} A' DCCN, H{sup 13}CCN, HC{sup 13}CN, and HCC{sup 15}N isotopologues of HCCN. Spectroscopic constants are computed for all isotopologues using second-order vibrational perturbation theory (VPT2), and the fundamental vibrational frequencies are computed with VPT2 and vibrational configuration interaction (VCI) theory. Agreement between VPT2 and VCI results is quite good, with the fundamental vibrational frequencies of the bent isomer isotopologues in accord to within a 0.1-3.2 cm{sup –1} range. Similar accuracies are present for the cyclic isomer isotopologues. The data generated here serve as a reference for astronomical observations of these closed-shell, highly dipolar molecules using new, high-resolution telescopes and as reference for laboratory studies where isotopic labeling may lead to elucidation of the formation mechanism for the known interstellar molecule: X {sup 3} A' HCCN.

  14. Action of vibration on the response of cat muscle spindle Ia afferents to low frequency sinusoidal stretching.

    PubMed Central

    Matthews, P B; Watson, J D

    1981-01-01

    1. A study has been made of the effect of continuous vibration, at 150 Hz, upon the response of muscle spindle afferents to low frequency sinusoidal stretching (1 and 8 Hz). Using the soleus muscle of the anaesthetized cat, with severed ventral roots, recordings were made of single Ia afferents and of the massed Ia afferent discharges in the main bulk of the cut L7 dorsal root. 2. When the amplitude of vibration was large (50 micrometers, short pulses) and that of the sinusoidal stretching was not too great (50-100 micrometers, peak-to-peak) the discharge of the afferents was largely locked 1:1 to the vibration and the response to the sinusoidal stretching was abolished. 3. When the amplitude of the vibration was reduced to below that eliciting continuous afferent driving, then the response to sinusoidal stretching of any amplitude was often markedly increased. This arose through the vibration having a much more powerful excitatory action during the rising phase of the sinusoidal stretch than it did during the falling phase. 4. Averaged over a full cycle, the phase of the response to the sinusoidal stretching tended to be delayed during the vibration in comparison with the normal. This was largely dependent upon the afferents continuing to respond maximally to the vibration around the peak of the sinusoidal stretch, at which stage their unvibrated response is declining, rather than to a phase lag of the whole pattern of response. 5. The results are discussed in relation to the effects of vibration on tremor and the human stretch reflex, and on the determination of the frequency-response of spindle afferents. PMID:6458696

  15. Fin whale sound reception mechanisms: skull vibration enables low-frequency hearing.

    PubMed

    Cranford, Ted W; Krysl, Petr

    2015-01-01

    Hearing mechanisms in baleen whales (Mysticeti) are essentially unknown but their vocalization frequencies overlap with anthropogenic sound sources. Synthetic audiograms were generated for a fin whale by applying finite element modeling tools to X-ray computed tomography (CT) scans. We CT scanned the head of a small fin whale (Balaenoptera physalus) in a scanner designed for solid-fuel rocket motors. Our computer (finite element) modeling toolkit allowed us to visualize what occurs when sounds interact with the anatomic geometry of the whale's head. Simulations reveal two mechanisms that excite both bony ear complexes, (1) the skull-vibration enabled bone conduction mechanism and (2) a pressure mechanism transmitted through soft tissues. Bone conduction is the predominant mechanism. The mass density of the bony ear complexes and their firmly embedded attachments to the skull are universal across the Mysticeti, suggesting that sound reception mechanisms are similar in all baleen whales. Interactions between incident sound waves and the skull cause deformations that induce motion in each bony ear complex, resulting in best hearing sensitivity for low-frequency sounds. This predominant low-frequency sensitivity has significant implications for assessing mysticete exposure levels to anthropogenic sounds. The din of man-made ocean noise has increased steadily over the past half century. Our results provide valuable data for U.S. regulatory agencies and concerned large-scale industrial users of the ocean environment. This study transforms our understanding of baleen whale hearing and provides a means to predict auditory sensitivity across a broad spectrum of sound frequencies.

  16. Fin Whale Sound Reception Mechanisms: Skull Vibration Enables Low-Frequency Hearing

    PubMed Central

    Cranford, Ted W.; Krysl, Petr

    2015-01-01

    Hearing mechanisms in baleen whales (Mysticeti) are essentially unknown but their vocalization frequencies overlap with anthropogenic sound sources. Synthetic audiograms were generated for a fin whale by applying finite element modeling tools to X-ray computed tomography (CT) scans. We CT scanned the head of a small fin whale (Balaenoptera physalus) in a scanner designed for solid-fuel rocket motors. Our computer (finite element) modeling toolkit allowed us to visualize what occurs when sounds interact with the anatomic geometry of the whale’s head. Simulations reveal two mechanisms that excite both bony ear complexes, (1) the skull-vibration enabled bone conduction mechanism and (2) a pressure mechanism transmitted through soft tissues. Bone conduction is the predominant mechanism. The mass density of the bony ear complexes and their firmly embedded attachments to the skull are universal across the Mysticeti, suggesting that sound reception mechanisms are similar in all baleen whales. Interactions between incident sound waves and the skull cause deformations that induce motion in each bony ear complex, resulting in best hearing sensitivity for low-frequency sounds. This predominant low-frequency sensitivity has significant implications for assessing mysticete exposure levels to anthropogenic sounds. The din of man-made ocean noise has increased steadily over the past half century. Our results provide valuable data for U.S. regulatory agencies and concerned large-scale industrial users of the ocean environment. This study transforms our understanding of baleen whale hearing and provides a means to predict auditory sensitivity across a broad spectrum of sound frequencies. PMID:25633412

  17. Vibrational modes of hydraulic fractures: Inference of fracture geometry from resonant frequencies and attenuation

    NASA Astrophysics Data System (ADS)

    Lipovsky, Bradley P.; Dunham, Eric M.

    2015-02-01

    Oscillatory seismic signals arising from resonant vibrations of hydraulic fractures are observed in many geologic systems, including volcanoes, glaciers and ice sheets, and hydrocarbon and geothermal reservoirs. To better quantify the physical dimensions of fluid-filled cracks and properties of the fluids within them, we study wave motion along a thin hydraulic fracture waveguide. We present a linearized analysis, valid at wavelengths greater than the fracture aperture, that accounts for quasi-static elastic deformation of the fracture walls, as well as fluid viscosity, inertia, and compressibility. In the long-wavelength limit, anomalously dispersed guided waves known as crack or Krauklis waves propagate with restoring force from fracture wall elasticity. At shorter wavelengths, the waves become sound waves within the fluid channel. Wave attenuation in our model is due to fluid viscosity, rather than seismic radiation from crack tips or fracture wall roughness. We characterize viscous damping at both low frequencies, where the flow is always fully developed, and at high frequencies, where the flow has a nearly constant velocity profile away from viscous boundary layers near the fracture walls. Most observable seismic signals from resonating fractures likely arise in the boundary layer crack wave limit, where fluid-solid coupling is pronounced and attenuation is minimal. We present a method to estimate the aperture and length of a resonating hydraulic fracture using both the seismically observed quality factor and characteristic frequency. Finally, we develop scaling relations between seismic moment and characteristic frequency that might be useful when interpreting the statistics of hydraulic fracture events.

  18. VIBRATION COMPACTION

    DOEpatents

    Hauth, J.J.

    1962-07-01

    A method of compacting a powder in a metal container is described including the steps of vibrating the container at above and below the resonant frequency and also sweeping the frequency of vibration across the resonant frequency several times thereby following the change in resonant frequency caused by compaction of the powder. (AEC)

  19. Efficient Procedure for the Numerical Calculation of Harmonic Vibrational Frequencies Based on Internal Coordinates

    SciTech Connect

    Miliordos, Evangelos; Xantheas, Sotiris S.

    2013-08-15

    We propose a general procedure for the numerical calculation of the harmonic vibrational frequencies that is based on internal coordinates and Wilson’s GF methodology via double differentiation of the energy. The internal coordinates are defined as the geometrical parameters of a Z-matrix structure, thus avoiding issues related to their redundancy. Linear arrangements of atoms are described using a dummy atom of infinite mass. The procedure has been automated in FORTRAN90 and its main advantage lies in the nontrivial reduction of the number of single-point energy calculations needed for the construction of the Hessian matrix when compared to the corresponding number using double differentiation in Cartesian coordinates. For molecules of C1 symmetry the computational savings in the energy calculations amount to 36N – 30, where N is the number of atoms, with additional savings when symmetry is present. Typical applications for small and medium size molecules in their minimum and transition state geometries as well as hydrogen bonded clusters (water dimer and trimer) are presented. Finally, in all cases the frequencies based on internal coordinates differ on average by <1 cm–1 from those obtained from Cartesian coordinates.

  20. Efficient procedure for the numerical calculation of harmonic vibrational frequencies based on internal coordinates.

    PubMed

    Miliordos, Evangelos; Xantheas, Sotiris S

    2013-08-15

    We propose a general procedure for the numerical calculation of the harmonic vibrational frequencies that is based on internal coordinates and Wilson's GF methodology via double differentiation of the energy. The internal coordinates are defined as the geometrical parameters of a Z-matrix structure, thus avoiding issues related to their redundancy. Linear arrangements of atoms are described using a dummy atom of infinite mass. The procedure has been automated in FORTRAN90 and its main advantage lies in the nontrivial reduction of the number of single-point energy calculations needed for the construction of the Hessian matrix when compared to the corresponding number using double differentiation in Cartesian coordinates. For molecules of C1 symmetry the computational savings in the energy calculations amount to 36N - 30, where N is the number of atoms, with additional savings when symmetry is present. Typical applications for small and medium size molecules in their minimum and transition state geometries as well as hydrogen bonded clusters (water dimer and trimer) are presented. In all cases the frequencies based on internal coordinates differ on average by <1 cm(-1) from those obtained from Cartesian coordinates.

  1. The thermal effects on high-frequency vibration of beams using energy flow analysis

    NASA Astrophysics Data System (ADS)

    Zhang, Wenbo; Chen, Hualing; Zhu, Danhui; Kong, Xiangjie

    2014-04-01

    In this paper, the energy flow analysis (EFA) method is developed to predict the high-frequency response of beams in a thermal environment, which is a topic of concern in aerospace and automotive industries. The temperature load applied on the structures can generate thermal stresses and change material properties. The wavenumber and group velocity associated with the in-plane axial force arising from thermal stresses are included in the derivation of the governing energy equation, and the input power is obtained from the derived effective bending stiffness. In addition, effect of temperature-dependent material properties is considered in the EFA model. To verify the proposed formulation, numerical simulations are performed for a pinned-pinned beam in a uniform thermal environment. The EFA results are compared with the modal solutions for various frequencies and damping loss factors, and good correlations are observed. The results show that the spatial distributions and levels of energy density can be affected by the thermal effects, and the vibration response of beams increases with temperature.

  2. High-Frequency Vibration of the Organ of Corti in Vitro

    NASA Astrophysics Data System (ADS)

    Scherer, M. P.; Nowotny, M.; Dalhoff, E.; Zenner, H.-P.; Gummer, A. W.

    2003-02-01

    The mechanism by which the electromechanical force generated by the outer hair cells (OHC) produces the exquisite sensitivity, frequency selectivity and dynamic range of the cochlea is unknown. To address this question, we measured the electrically induced radial vibration pattern at different levels within the organ of Corti of the guinea pig. Two in vitro preparations were used: 1) a half turn including modiolar bone and cochlear partition, without tectorial membrane (TM); the basilar membrane (BM) was supported from its tympanal side. 2) A temporal bone preparation, where the bony wall was removed above and below the measurement location to permit introduction of electrodes. In the latter case, the cochlear partition was in its normal mechanical environment, with free swinging BM and with TM. Velocity of BM, reticular lamina (RL), and upper and lower sides of the TM in response to broadband electrical stimulation of the OHCs was measured with a laser Doppler vibrometer. The interferometer was sensitive enough to permit measurement without reflective beads or the like. The frequency range of the stimulation was 480 Hz - 70 kHz. Displacement amplitudes were constant up to 10 kHz, after which they dropped with -14 to -17 dB/oct. Moving across the RL in the radial direction, phase reversals characteristic of pivoting points occurred above the pillar cells and the outer tunnel. No phase reversals were observed on the BM and TM.

  3. DFT calculation of vibrational frequencies of clusters in GaAs and the Raman spectra

    NASA Astrophysics Data System (ADS)

    Radhika Devi, V.; Shrivastava, Keshav N.

    2012-09-01

    We have calculated the vibrational frequencies of clusters of Ga and As atoms from the first principles using the density-functional theory (DFT) method and the local-density approximation (LDA). We find that the calculated value of 286.2 cm-1 for a linear cluster of Ga2As2 is very near the experimental value of 292 ± 4 cm-1. The calculated value of 289.4 cm-1 for Ga2As6 (dumb bell) cluster is indeed very near the experimental value. There are strong phonon correlations so that the cluster frequency is within the dispersion relation of the crystal LO value. There is a weak line in the experimental Raman spectrum at 268 cm-1 which is very near the value of 267.3 cm-1 calculated for the Ga2As (triangular) cluster. The weak lines corresponding to the linear bonds provide the strength to the amorphous samples. There are clusters of atoms in the glassy state of GaAs.

  4. DFT calculation of vibrational frequencies of clusters in GaAs and the Raman spectra.

    PubMed

    Radhika Devi, V; Shrivastava, Keshav N

    2012-09-01

    We have calculated the vibrational frequencies of clusters of Ga and As atoms from the first principles using the density-functional theory (DFT) method and the local-density approximation (LDA). We find that the calculated value of 286.2 cm(-1) for a linear cluster of Ga(2)As(2) is very near the experimental value of 292 ± 4 cm(-1). The calculated value of 289.4 cm(-1) for Ga(2)As(6) (dumb bell) cluster is indeed very near the experimental value. There are strong phonon correlations so that the cluster frequency is within the dispersion relation of the crystal LO value. There is a weak line in the experimental Raman spectrum at 268 cm(-1) which is very near the value of 267.3 cm(-1) calculated for the Ga(2)As (triangular) cluster. The weak lines corresponding to the linear bonds provide the strength to the amorphous samples. There are clusters of atoms in the glassy state of GaAs.

  5. Quantitative Surface Chirality Detection with Sum Frequency Generation Vibrational Spectroscopy: Twin Polarization Angle Approach

    SciTech Connect

    Wei, Feng; Xu, Yanyan; Guo, Yuan; Liu, Shi-lin; Wang, Hongfei

    2009-12-27

    Here we report a novel twin polarization angle (TPA) approach in the quantitative chirality detection with the surface sum-frequency generation vibrational spectroscopy (SFG-VS). Generally, the achiral contribution dominates the surface SFG-VS signal, and the pure chiral signal is usually two or three orders of magnitude smaller. Therefore, it has been difficult to make quantitative detection and analysis of the chiral contributions to the surface SFG- VS signal. In the TPA method, by varying together the polarization angles of the incoming visible light and the sum frequency signal at fixed s or p polarization of the incoming infrared beam, the polarization dependent SFG signal can give not only direct signature of the chiral contribution in the total SFG-VS signal, but also the accurate measurement of the chiral and achiral components in the surface SFG signal. The general description of the TPA method is presented and the experiment test of the TPA approach is also presented for the SFG-VS from the S- and R-limonene chiral liquid surfaces. The most accurate degree of chiral excess values thus obtained for the 2878 cm⁻¹ spectral peak of the S- and R-limonene liquid surfaces are (23.7±0.4)% and ({25.4±1.3)%, respectively.

  6. Hydrogenation of the alpha,beta-Unsaturated Aldehydes Acrolein, Crotonaldehyde, and Prenal over Pt Single Crystals: A Kinetic and Sum-Frequency Generation Vibrational Spectroscopy Study

    SciTech Connect

    Kliewer, C.J.; Somorjai, G.A.

    2008-11-26

    Sum-frequency generation vibrational spectroscopy (SFG-VS) and kinetic measurements using gas chromatography have been used to study the surface reaction intermediates during the hydrogenation of three {alpha},{beta}-unsaturated aldehydes, acrolein, crotonaldehyde, and prenal, over Pt(111) at Torr pressures (1 Torr aldehyde, 100 Torr hydrogen) in the temperature range of 295K to 415K. SFG-VS data showed that acrolein has mixed adsorption species of {eta}{sub 2}-di-{sigma}(CC)-trans, {eta}{sub 2}-di-{sigma}(CC)-cis as well as highly coordinated {eta}{sub 3} or {eta}{sub 4} species. Crotonaldehyde adsorbed to Pt(111) as {eta}{sub 2} surface intermediates. SFG-VS during prenal hydrogenation also suggested the presence of the {eta}{sub 2} adsorption species, and became more highly coordinated as the temperature was raised to 415K, in agreement with its enhanced C=O hydrogenation. The effect of catalyst surface structure was clarified by carrying out the hydrogenation of crotonaldehyde over both Pt(111) and Pt(100) single crystals while acquiring the SFG-VS spectra in situ. Both the kinetics and SFG-VS showed little structure sensitivity. Pt(100) generated more decarbonylation 'cracking' product while Pt(111) had a higher selectivity for the formation of the desired unsaturated alcohol, crotylalcohol.

  7. Two-dimensional concentrated-stress low-frequency piezoelectric vibration energy harvesters

    SciTech Connect

    Sharpes, Nathan; Abdelkefi, Abdessattar; Priya, Shashank

    2015-08-31

    Vibration-based energy harvesters using piezoelectric materials have long made use of the cantilever beam structure. Surmounting the deficiencies in one-dimensional cantilever-based energy harvesters has been a major focus in the literature. In this work, we demonstrate a strategy of using two-dimensional beam shapes to harvest energy from low frequency excitations. A characteristic Zigzag-shaped beam is created to compare against the two proposed two-dimensional beam shapes, all of which occupy a 25.4 × 25.4 mm{sup 2} area. In addition to maintaining the low-resonance bending frequency, the proposed beam shapes are designed with the goal of realizing a concentrated stress structure, whereby stress in the beam is concentrated in a single area where a piezoelectric layer may be placed, rather than being distributed throughout the beam. It is shown analytically, numerically, and experimentally that one of the proposed harvesters is able to provide significant increase in power production, when the base acceleration is set equal to 0.1 g, with only a minimal change in the resonant frequency compared to the current state-of-the-art Zigzag shape. This is accomplished by eliminating torsional effects, producing a more pure bending motion that is necessary for high electromechanical coupling. In addition, the proposed harvesters have a large effective beam tip whereby large tip mass may be placed while retaining a low-profile, resulting in a low volume harvester and subsequently large power density.

  8. Time-frequency analysis of nonstationary vibration signals for deployable structures by using the constant-Q nonstationary gabor transform

    NASA Astrophysics Data System (ADS)

    Liu, Tao; Yan, Shaoze; Zhang, Wei

    2016-06-01

    Deployable structures have been widely used in on-orbit servicing spacecrafts, and the vibration properties of such structures have become increasingly important in the aerospace industry. The constant-Q nonstationary Gabor transform (CQ-NSGT) is introduced in this paper to accurately evaluate the variation in the frequency and amplitude of vibration signals along with time. First, an example signal is constructed on the basis of the vibration properties of deployable structures and is processed by the short-time Fourier transform, Wigner-Ville distribution, Hilbert-Huang transform, and CQ-NSGT. Results show that time and frequency resolutions are simultaneously fine only by employing CQ-NSGT. Subsequently, a zero padding operation is conducted to correct the calculation error at the end of the transform results. Finally, a set of experimental devices is constructed. The vibration signal of the experimental mode is processed by CQ-NSGT. On this basis, the experimental signal properties are discussed. This time-frequency method may be useful for formulating the dynamics for complex deployable structures.

  9. Highly Accurate Quartic Force Fields, Vibrational Frequencies, and Spectroscopic Constants for Cyclic and Linear C3H3(+)

    NASA Technical Reports Server (NTRS)

    Huang, Xinchuan; Taylor, Peter R.; Lee, Timothy J.

    2011-01-01

    High levels of theory have been used to compute quartic force fields (QFFs) for the cyclic and linear forms of the C H + molecular cation, referred to as c-C H + and I-C H +. Specifically the 33 3333 singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, CCSD(T), has been used in conjunction with extrapolation to the one-particle basis set limit and corrections for scalar relativity and core correlation have been included. The QFFs have been used to compute highly accurate fundamental vibrational frequencies and other spectroscopic constants using both vibrational 2nd-order perturbation theory and variational methods to solve the nuclear Schroedinger equation. Agreement between our best computed fundamental vibrational frequencies and recent infrared photodissociation experiments is reasonable for most bands, but there are a few exceptions. Possible sources for the discrepancies are discussed. We determine the energy difference between the cyclic and linear forms of C H +, 33 obtaining 27.9 kcal/mol at 0 K, which should be the most reliable available. It is expected that the fundamental vibrational frequencies and spectroscopic constants presented here for c-C H + 33 and I-C H + are the most reliable available for the free gas-phase species and it is hoped that 33 these will be useful in the assignment of future high-resolution laboratory experiments or astronomical observations.

  10. Highly accurate quartic force fields, vibrational frequencies, and spectroscopic constants for cyclic and linear C3H3(+).

    PubMed

    Huang, Xinchuan; Taylor, Peter R; Lee, Timothy J

    2011-05-19

    High levels of theory have been used to compute quartic force fields (QFFs) for the cyclic and linear forms of the C(3)H(3)(+) molecular cation, referred to as c-C(3)H(3)(+) and l-C(3)H(3)(+). Specifically, the singles and doubles coupled-cluster method that includes a perturbational estimate of connected triple excitations, CCSD(T), has been used in conjunction with extrapolation to the one-particle basis set limit, and corrections for scalar relativity and core correlation have been included. The QFFs have been used to compute highly accurate fundamental vibrational frequencies and other spectroscopic constants by use of both vibrational second-order perturbation theory and variational methods to solve the nuclear Schrödinger equation. Agreement between our best computed fundamental vibrational frequencies and recent infrared photodissociation experiments is reasonable for most bands, but there are a few exceptions. Possible sources for the discrepancies are discussed. We determine the energy difference between the cyclic and linear forms of C(3)H(3)(+), obtaining 27.9 kcal/mol at 0 K, which should be the most reliable available. It is expected that the fundamental vibrational frequencies and spectroscopic constants presented here for c-C(3)H(3)(+) and l-C(3)H(3)(+) are the most reliable available for the free gas-phase species, and it is hoped that these will be useful in the assignment of future high-resolution laboratory experiments or astronomical observations. PMID:21510653

  11. A handy-motion driven, frequency up-converted hybrid vibration energy harvester using PZT bimorph and nonmagnetic ball

    NASA Astrophysics Data System (ADS)

    Halim, M. A.; Cho, H. O.; Park, J. Y.

    2014-11-01

    We have presented a frequency up-converted hybrid type (Piezoelectric and Electromagnetic) vibration energy harvester that can be used in powering portable and wearable smart devices by handy motion. A transverse impact mechanism has been employed for frequency up-conversion. Use of two transduction mechanisms increases the output power as well as power density. The proposed device consists of a non-magnetic spherical ball (freely movable at handy motion frequency) to impact periodically on the parabolic top of a piezoelectric (PZT) cantilevered mass by sliding over it, allowing it to vibrate at its higher resonant frequency and generates voltage by virtue of piezoelectric effect. A magnet attached to the cantilever vibrates along with it at the same frequency and a relative motion between the magnet and a coil placed below it, induces emf voltage across the coil terminals as well. A macro-scale prototype of the harvester has been fabricated and tested by handy motion. With an optimum magnet-coil overlap, a maximum 0.98mW and 0.64mW peak powers have been obtained from the piezoelectric and the electromagnetic transducers of the proposed device while shaken, respectively. It offers 84.4μWcm-3 peak power density.

  12. Frequency response functions of shape features from full-field vibration measurements using digital image correlation

    NASA Astrophysics Data System (ADS)

    Wang, Weizhuo; Mottershead, John E.; Siebert, Thorsten; Pipino, Andrea

    2012-04-01

    The availability of high speed digital cameras has enabled three-dimensional (3D) vibration measurement by stereography and digital image correlation (DIC). The 3D DIC technique provides non-contact full-field measurements on complex surfaces whereas conventional modal testing methods employ point-wise frequency response functions. It is proposed to identify the modal properties by utilising the domain-wise responses captured by a DIC system. This idea will be illustrated by a case study in the form a car bonnet of 3D irregular shape typical of many engineering structures. The full-field measured data are highly redundant, but the application of image processing using functional transformation enables the extraction of a small number of shape features without any significant loss of information from the raw DIC data. The complex bonnet surface on which the displacement responses are measured is essentially a 2-manifold. It is possible to apply surface parameterisation to 'flatten' the 3D surface to form a 2D planar domain. Well-developed image processing techniques are defined on planar domains and used to extract features from the displacement patterns on the surface of a specimen. An adaptive geometric moment descriptor (AGMD), defined on surface parametric space, is able to extract shape features from a series of full-field transient responses under random excitation. Results show the effectiveness of the AGMD and the obtained shape features are demonstrated to be succinct and efficient. Approximately 14 thousand data points of raw DIC measurement are represented by 20 shape feature terms at each time step. Shape-descriptor frequency response functions (SD-FRFs) of the response field and the loading field are derived in the shape feature space. It is seen that the SD-FRF has a similar format to the conventional receptance FRF. The usual modal identification procedure is applied to determine the natural frequencies, damping factors and eigen-shape-feature vectors

  13. Ab Initio Calculation of Accurate Vibrational Frequencies for Molecules of Interest in Atmospheric Chemistry

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Langhoff, Stephen R. (Technical Monitor)

    1996-01-01

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

  14. Theoretical vibrational sum-frequency generation spectroscopy of water near lipid and surfactant monolayer interfaces

    SciTech Connect

    Roy, S.; Gruenbaum, S. M.; Skinner, J. L.

    2014-11-14

    Understanding the structure of water near cell membranes is crucial for characterizing water-mediated events such as molecular transport. To obtain structural information of water near a membrane, it is useful to have a surface-selective technique that can probe only interfacial water molecules. One such technique is vibrational sum-frequency generation (VSFG) spectroscopy. As model systems for studying membrane headgroup/water interactions, in this paper we consider lipid and surfactant monolayers on water. We adopt a theoretical approach combining molecular dynamics simulations and phase-sensitive VSFG to investigate water structure near these interfaces. Our simulated spectra are in qualitative agreement with experiments and reveal orientational ordering of interfacial water molecules near cationic, anionic, and zwitterionic interfaces. OH bonds of water molecules point toward an anionic interface leading to a positive VSFG peak, whereas the water hydrogen atoms point away from a cationic interface leading to a negative VSFG peak. Coexistence of these two interfacial water species is observed near interfaces between water and mixtures of cationic and anionic lipids, as indicated by the presence of both negative and positive peaks in their VSFG spectra. In the case of a zwitterionic interface, OH orientation is toward the interface on the average, resulting in a positive VSFG peak.

  15. Exploring the Underlying Biophysics of Eukaryotic Plasma Membrane Asymmetry by Sum-Frequency Vibrational Spectroscopy

    NASA Astrophysics Data System (ADS)

    Conboy, John

    2010-03-01

    A central issue in molecular biology is the movement of lipids across the cellular membrane. The translocation of lipids is involved in cell apoptosis, the viral infection of living cells, the functioning of antibiotics, antiseptics and drugs, and the regulation and growth of cells. There have been a number of studies attempting to find the putative proteins responsive for lipid transbilayer movement in eukaryotic cells. This has led to a large number of theories about the mechanism of transbilayer movement of lipids in cellular systems and the physical process by which lipid compositional asymmetry in the plasma membrane of eukaryotic cells is maintained. Using methods of classical surface chemistry coupled with nonlinear optical methods, we have developed a novel analytical approach, using sum-frequency vibrational spectroscopy (SFVS), to selectively probe lipid compositional asymmetry in a planar supported lipid bilayer. This new method allows for the detection of lipid flip-flop kinetics and compositional asymmetry without the need for a fluorescent or spin-labeled lipid species. The effect of lipid composition, headgroup and fatty acid chemical structure, on the rate and thermodynamics of lipid transbilayer migration and the electrostatic induction of lipid asymmetry will be discussed.

  16. Environmental chemistry at vapor/water interfaces: insights from vibrational sum frequency generation spectroscopy.

    PubMed

    Jubb, Aaron M; Hua, Wei; Allen, Heather C

    2012-01-01

    The chemistry that occurs at surfaces has been an intense area of study for many years owing to its complexity and importance in describing a wide range of physical phenomena. The vapor/water interface is particularly interesting from an environmental chemistry perspective as this surface plays host to a wide range of chemistries that influence atmospheric and geochemical interactions. The application of vibrational sum frequency generation (VSFG), an inherently surface-specific, even-order nonlinear optical spectroscopy, enables the direct interrogation of various vapor/aqueous interfaces to elucidate the behavior and reaction of chemical species within the surface regime. In this review we discuss the application of VSFG to the study of a variety of atmospherically important systems at the vapor/aqueous interface. Chemical systems presented include inorganic ionic solutions prevalent in aqueous marine aerosols, small molecular solutes, and long-chain fatty acids relevant to fat-coated aerosols. The ability of VSFG to probe both the organization and reactions that may occur for these systems is highlighted. A future perspective toward the application of VSFG to the study of environmental interfaces is also provided.

  17. Characterization of starch polymorphic structures using vibrational sum frequency generation spectroscopy.

    PubMed

    Kong, Lingyan; Lee, Christopher; Kim, Seong H; Ziegler, Gregory R

    2014-02-20

    The polymorphic structures of starch were characterized with vibrational sum frequency generation (SFG) spectroscopy. The noncentrosymmetry requirement of SFG spectroscopy allows for the detection of the ordered domains without spectral interferences from the amorphous phase and also the distinction of the symmetric elements among crystalline polymorphs. The V-type amylose was SFG-inactive due to the antiparallel packing of single helices in crystal unit cells, whereas the A- and B-type starches showed strong SFG peaks at 2904 cm(-1) and 2952-2968 cm(-1), which were assigned to CH stretching of the axial methine group in the ring and CH2 stretching of the exocyclic CH2OH side group, respectively. The CH2/CH intensity ratios of the A- and B-type starches are significantly different, indicating that the conformation of hydroxymethyl groups in these two polymorphs may be different. Cyclodextrin inclusion complexes were also analyzed as a comparison to the V-type amylose and showed that the head-to-tail and head-to-head stacking patterns of cyclodextrin molecules govern their SFG signals and peak positions. Although the molecular packing is different between V-type amylose and cyclodextrin inclusion complexes, both crystals show the annihilation of SFG signals when the functional group dipoles are arranged pointing in opposite directions. PMID:24432980

  18. Probing Molecular Recognition at the Solid-Gas Interface by Sum-Frequency Vibrational Spectroscopy.

    PubMed

    Aprile, Arianna; Ciuchi, Federica; Pinalli, Roberta; Dalcanale, Enrico; Pagliusi, Pasquale

    2016-08-01

    Molecular recognition is among the most important chemical events in living systems and has been emulated in supramolecular chemistry, driven by chemical and biochemical sensing potential. Identifying host-guest association in situ at the interface, between the substrate-bound receptors and the analyte-containing media, is essential to predict complexation performances in term of the receptor conformation, orientation and organization. Herein, we report the first sum-frequency vibrational spectroscopy study of molecular recognition at the solid-gas interface. The binding capability of tetraquinoxaline cavitands toward volatile aromatic and aliphatic compounds, namely benzonitrile and acetonitrile, is investigated as test system. We prove the selective complexation of the receptors, organized in a solid-supported hybrid bilayer, toward aromatic compounds. Quantitative analysis allows to correlate the average orientations of the guest molecules and the host binding pockets, establishing "on-axis" complexation of benzonitrile within the cavitand cavity. The study is readily applicable to other receptors, molecular architectures, interfaces and analytes. PMID:27438350

  19. On the vibrational conductivity approach to high frequency dynamics for two-dimensional structural components

    NASA Astrophysics Data System (ADS)

    Langley, R. S.

    1995-05-01

    The vibrational conductivity approach to high frequency dynamics is applied here to the case of two-dimensional structural components: with this approach an equation which is analogous to the steady state heat conduction equation is used to model the spatial variation of the energy density of the structure. It is shown that the standard derivation of the method is incomplete, in the sense that the steady state heat conduction equation admits a class of solution which is not encompassed by the assumed form of response, and a revised derivation is presented. It is further shown that the associated boundary conditions for coupled structural components may be expressed in terms of the coupling loss factors which are used in statistical energy analysis. A variational principle for the differential equation and the associated boundary conditions is then derived which permits the application of the Rayleigh-Ritz technique to coupled problems, and it is shown that a one-term Rayleigh-Ritz solution leads to standard statistical energy analysis. The method is applied to a single plate and to two coupled plates, and it is found that the technique is unable to provide an accurate estimate of the direct field due to point loading. This difficulty is traced to the fact that the assumptions employed in the derivation become self-contradictory for this case. Finally, the usefulness or otherwise of the approach as an engineering tool is discussed.

  20. Characterization of starch polymorphic structures using vibrational sum frequency generation spectroscopy.

    PubMed

    Kong, Lingyan; Lee, Christopher; Kim, Seong H; Ziegler, Gregory R

    2014-02-20

    The polymorphic structures of starch were characterized with vibrational sum frequency generation (SFG) spectroscopy. The noncentrosymmetry requirement of SFG spectroscopy allows for the detection of the ordered domains without spectral interferences from the amorphous phase and also the distinction of the symmetric elements among crystalline polymorphs. The V-type amylose was SFG-inactive due to the antiparallel packing of single helices in crystal unit cells, whereas the A- and B-type starches showed strong SFG peaks at 2904 cm(-1) and 2952-2968 cm(-1), which were assigned to CH stretching of the axial methine group in the ring and CH2 stretching of the exocyclic CH2OH side group, respectively. The CH2/CH intensity ratios of the A- and B-type starches are significantly different, indicating that the conformation of hydroxymethyl groups in these two polymorphs may be different. Cyclodextrin inclusion complexes were also analyzed as a comparison to the V-type amylose and showed that the head-to-tail and head-to-head stacking patterns of cyclodextrin molecules govern their SFG signals and peak positions. Although the molecular packing is different between V-type amylose and cyclodextrin inclusion complexes, both crystals show the annihilation of SFG signals when the functional group dipoles are arranged pointing in opposite directions.

  1. High-Frequency Vibration Treatment of Human Bone Marrow Stromal Cells Increases Differentiation toward Bone Tissue

    PubMed Central

    Prè, D.; Ceccarelli, G.; Visai, L.; Benedetti, L.; Imbriani, M.; Cusella De Angelis, M. G.; Magenes, G.

    2013-01-01

    In order to verify whether differentiation of adult stem cells toward bone tissue is promoted by high-frequency vibration (HFV), bone marrow stromal cells (BMSCs) were mechanically stimulated with HFV (30 Hz) for 45 minutes a day for 21 or 40 days. Cells were seeded in osteogenic medium, which enhances differentiation towards bone tissue. The effects of the mechanical treatment on differentiation were measured by Alizarin Red test, (q) real-time PCR, and protein content of the extracellular matrix. In addition, we analyzed the proliferation rate and apoptosis of BMSC subjected to mechanical stimulation. A strong increase in all parameters characterizing differentiation was observed. Deposition of calcium was almost double in the treated samples; the expression of genes involved in later differentiation was significantly increased and protein content was higher for all osteogenic proteins. Lastly, proliferation results indicated that stimulated BMSCs have a decreased growth rate in comparison with controls, but both treated and untreated cells do not enter the apoptosis process. These findings could reduce the gap between research and clinical application for bone substitutes derived from patient cells by improving the differentiation protocol for autologous cells and a further implant of the bone graft into the patient. PMID:23585968

  2. Phase reference in phase-sensitive sum-frequency vibrational spectroscopy.

    PubMed

    Sun, Shumei; Liang, Rongda; Xu, Xiaofan; Zhu, Heyuan; Shen, Y Ron; Tian, Chuanshan

    2016-06-28

    Phase-sensitive sum-frequency vibrational spectroscopy (PS-SFVS) has been established as a powerful technique for surface characterization, but for it to generate a reliable spectrum, accurate phase measurement with a well-defined phase reference is most important. Incorrect phase measurement can lead to significant distortion of a spectrum, as recently seen in the case for the air/water interface. In this work, we show theoretically and experimentally that a transparent, highly nonlinear crystal, such as quartz and barium borate, can be a good phase reference if the surface is clean and unstrained and the crystal is properly oriented to yield a strong SF output. In such cases, the reflected SF signal is dominated by the bulk electric dipole contribution and its phase is either +90° or -90°. On the other hand, materials with inversion symmetry, such as water, fused quartz, and CaF2 are not good phase references due to the quadrupole contribution and phase dispersion at the interface. Using a proper phase reference in PS-SFVS, we have found the most reliable OH stretching spectrum for the air/water interface. The positive band at low frequencies in the imaginary component of the spectrum, which has garnered much interest and been interpreted by many to be due to strongly hydrogen-bonded water species, is no longer present. A weak positive feature however still exists. Its magnitude approximately equals to that of air/D2O away from resonances, suggesting that this positive feature is unrelated to surface resonance of water. PMID:27369537

  3. Phase reference in phase-sensitive sum-frequency vibrational spectroscopy

    NASA Astrophysics Data System (ADS)

    Sun, Shumei; Liang, Rongda; Xu, Xiaofan; Zhu, Heyuan; Shen, Y. Ron; Tian, Chuanshan

    2016-06-01

    Phase-sensitive sum-frequency vibrational spectroscopy (PS-SFVS) has been established as a powerful technique for surface characterization, but for it to generate a reliable spectrum, accurate phase measurement with a well-defined phase reference is most important. Incorrect phase measurement can lead to significant distortion of a spectrum, as recently seen in the case for the air/water interface. In this work, we show theoretically and experimentally that a transparent, highly nonlinear crystal, such as quartz and barium borate, can be a good phase reference if the surface is clean and unstrained and the crystal is properly oriented to yield a strong SF output. In such cases, the reflected SF signal is dominated by the bulk electric dipole contribution and its phase is either +90° or -90°. On the other hand, materials with inversion symmetry, such as water, fused quartz, and CaF2 are not good phase references due to the quadrupole contribution and phase dispersion at the interface. Using a proper phase reference in PS-SFVS, we have found the most reliable OH stretching spectrum for the air/water interface. The positive band at low frequencies in the imaginary component of the spectrum, which has garnered much interest and been interpreted by many to be due to strongly hydrogen-bonded water species, is no longer present. A weak positive feature however still exists. Its magnitude approximately equals to that of air/D2O away from resonances, suggesting that this positive feature is unrelated to surface resonance of water.

  4. Ultra-low-frequency vertical vibration isolator based on a two-stage beam structure for absolute gravimetry

    NASA Astrophysics Data System (ADS)

    Wang, G.; Wu, K.; Hu, H.; Li, G.; Wang, L. J.

    2016-10-01

    To reduce seismic and environmental vibration noise, ultra-low-frequency vertical vibration isolation systems play an important role in absolute gravimetry. For this purpose, an isolator based on a two-stage beam structure is proposed and demonstrated. The isolator has a simpler and more robust structure than the present ultra-low-frequency vertical active vibration isolators. In the system, two beams are connected to a frame using flexural pivots. The upper beam is suspended from the frame with a normal hex spring and the lower beam is suspended from the upper one using a zero-length spring. The pivot of the upper beam is not vertically above the pivot of the lower beam. With this special design, the attachment points of the zero-length spring to the beams can be moved to adjust the effective stiffness. A photoelectric detector is used to detect the angle between the two beams, and a voice coil actuator attached to the upper beam is controlled by a feedback circuit to keep the angle at a fixed value. The system can achieve a natural period of 100 s by carefully moving the attachment points of the zero-length spring to the beams and tuning the feedback parameters. The system has been used as an inertial reference in the T-1 absolute gravimeter. The experiment results demonstrate that the system has significant vibration isolation performance that holds promise in applications such as absolute gravimeters.

  5. An approach for modeling the influence of wheel tractor loads and vibration frequencies on soil compaction

    NASA Astrophysics Data System (ADS)

    Verotti, M.; Servadio, P.; Belfiore, N. P.; Bergonzoli, S.

    2012-04-01

    -soil-man interaction. In particular, a model based on elasto-visco-plastic concentrated parameters, with multiple degrees of freedom, will be used in order to build a method for detecting a soil damage index, especially expressed in terms of increasing of soil compaction. Besides the axle load, the model will take into account the frequency of the vibrations that the vehicle is transmitting to the soil. Such model expresses a numerical value for the transmissibility coefficient and also allows evaluating the damage at the surface and on the bulk medium where the agricultural crops initially develop. Key words: vehicle-soil interaction, vibration, compaction, models. Acknowledgements This work was carried out under the auspices of the special project "Sceneries of adaptation of the Italian agriculture to the climatic changes" (AGROSCENARI) of the Agricultural Research Council, and Italian Ministry of the Agricultural and Forestry Politics.

  6. Control of the low-frequency vibrations of elastic metamaterial shafts with discretized arc-rubber layers

    NASA Astrophysics Data System (ADS)

    Lixia, Li; Anjiang, Cai

    2016-06-01

    We propose a new kind of elastic metamaterial (EM) shaft with discretized arc-shaped rubber layers, which shows excellent low-frequency vibration properties. The band gaps of the shaft structure were analyzed by employing the finite element method. The proposed EM shaft exhibits much lower band gaps than the corresponding structures with the whole rubber ring. Furthermore, the band gaps can be modulated by tuning the arc angle and the number of the arc-shaped rubbers. Additionally, we observed that the first complete band gap tends to disappear when the arc angle of each arc-shaped rubber section is decreased but the arc number remains fixed because the arc angle more strongly affects the rotational stiffness than the transverse stiffness of the rubber layers. This new type of EM shafts could find potential application as a means to control the low-frequency vibrations of rotor shafts in mechanical engineering.

  7. Experiments on Suppression of Thermocapillary Oscillations in Float-Zones by High-Frequency End-Wall Vibrations

    NASA Technical Reports Server (NTRS)

    Anilkumar, A. V.; Grugel, R. N.; Lee, C. P.; Bhowmick, J.; Wang, T. G.

    2003-01-01

    Experiments to suppress thermocapillary oscillations using high-frequency vibrations were performed on float-zones. Such a float-zone is formed by melting one end of a vertically held sodium nitrate-barium nitrate crystal rod in contact with a hot surface at the top. In the experiments, when thermocapillary oscillation occurred, the bottom end of the rod was vibrated at a high frequency to generate fine ripples on the melt surface, driving a streaming flow in the opposite direction to that of the thermocapillary convection. It was observed that by generating a sufficiently strong streaming flow the thermocapillary flow can be offset enough such that the associated thermocapillarity oscillations can be quenched.

  8. Characterizing the effects of amplitude, frequency and limb position on vibration induced movement illusions: Implications in sensory-motor rehabilitation

    PubMed Central

    Schofield, Jonathon S.; Dawson, Michael R.; Carey, Jason P.; Hebert, Jacqueline S.

    2015-01-01

    BACKGROUND Strategic vibration of musculotendinous regions of a limb elicits illusionary sensations of movement. As a rehabilitation technique, this ‘kinesthetic illusion’ has demonstrated beneficial results for numerous sensory-motor disorders. However, literature shows little consistency in the vibration parameters or body positioning used, and their effects have yet to be comprehensively investigated. OBJECTIVE To characterize the effects of the vibration amplitude, frequency, and limb position on the kinesthetic illusion. METHODS Movement illusions were induced in 12 participants’ biceps and triceps. The effect of amplitude (0.1 to 0.5 mm), frequency (70 to 110 Hz), and two limb positions were quantified on the strength of illusion (SOI), range of motion (ROM) and velocity. RESULTS Amplitude significantly affected the illusionary SOI, ROM and velocity in the biceps and triceps (p < 0.05). Increasing amplitude resulted in an increase of all three output variables. Limb position showed an effect on illusionary velocity in the biceps as well as ROM and velocity in the triceps (p < 0.05). Frequency demonstrated no statistical effect. CONCLUSIONS Amplitude demonstrated the most profound impact on the kinesthetic illusion in the experimental ranges tested. This work may help guide clinicians and researchers in selecting appropriate vibratory parameters and body positions to consistently elicit and manipulate the kinesthetic illusion. PMID:25425585

  9. Frequency-domain time-resolved four wave mixing spectroscopy of vibrational coherence transfer with single-color excitation.

    PubMed

    Pakoulev, Andrei V; Rickard, Mark A; Mathew, Nathan A; Kornau, Kathryn M; Wright, John C

    2008-07-17

    Triply vibrationally enhanced four-wave mixing spectroscopy is employed to observe vibrational coherence transfer between the asymmetric and symmetric CO-stretching modes of rhodium(I) dicarbonyl acetylacetonate (RDC). Coherence transfer is a nonradiative transition of a coherent superposition of quantum states to a different coherent superposition due to coupling of the vibrational modes through the bath. All three excitation pulses in the experiment are resonant with a single quantum coherence, but coherence transfer results in new coherences with different frequencies. The new output frequency is observed with a monochromator that resolves it from the stronger peak at the original excitation frequency. This technique spectrally resolves pathways that include coherence transfer, discriminates against spectral features created solely by radiative transitions, and temporally resolves modulations created by interference between different coherence transfer pathways. Redfield theory simulates the temporal modulations in the impulsive limit, but it is also clear that coherence transfer violates the secular approximation invoked in most Redfield theories. Instead, it requires non-Markovian and bath memory effects. RDC may provide a simple model for the development of theories that incorporate these effects.

  10. Balancing Vibrations at Harmonic Frequencies by Injecting Harmonic Balancing Signals into the Armature of a Linear Motor/Alternator Coupled to a Stirling Machine

    NASA Technical Reports Server (NTRS)

    Holliday, Ezekiel S. (Inventor)

    2014-01-01

    Vibrations at harmonic frequencies are reduced by injecting harmonic balancing signals into the armature of a linear motor/alternator coupled to a Stirling machine. The vibrations are sensed to provide a signal representing the mechanical vibrations. A harmonic balancing signal is generated for selected harmonics of the operating frequency by processing the sensed vibration signal with adaptive filter algorithms of adaptive filters for each harmonic. Reference inputs for each harmonic are applied to the adaptive filter algorithms at the frequency of the selected harmonic. The harmonic balancing signals for all of the harmonics are summed with a principal control signal. The harmonic balancing signals modify the principal electrical drive voltage and drive the motor/alternator with a drive voltage component in opposition to the vibration at each harmonic.

  11. Frequency domain control based on quantitative feedback theory for vibration suppression in structures equipped with magnetorheological dampers

    NASA Astrophysics Data System (ADS)

    Zapateiro, Mauricio; Karimi, Hamid Reza; Luo, Ningsu; Spencer, Billie F., Jr.

    2009-09-01

    This paper addresses the problem of designing quantitative feedback theory (QFT) based controllers for the vibration reduction in a structure equipped with an MR damper. In this way, the controller is designed in the frequency domain and the natural frequencies of the structure can be directly accounted for in the process. Though the QFT methodology was originally conceived of for linear time invariant systems, it can be extended to nonlinear systems. A new methodology is proposed for characterizing the nonlinear hysteretic behavior of the MR damper through the uncertainty template in the Nichols chart. The resulting controller performance is evaluated in a real-time hybrid testing experiment.

  12. Unified treatment and measurement of the spectral resolution and temporal effects in frequency-resolved sum-frequency generation vibrational spectroscopy (SFG-VS)

    SciTech Connect

    Velarde Ruiz Esparza, Luis A.; Wang, Hongfei

    2013-12-14

    The emergence of sub-wavenumber high-resolution broadband sum-frequency generation vibrational spectroscopy (HR-BBSFG-VS) [Velarde et al., J. Chem. Phys., 2011, 135, 241102] has offered new opportunities in obtaining and understanding the spectral lineshape and temporal effects on the surface vibrational spectroscopy. Particularly, the high accuracy in the HR-BBSFG-VS spectral lineshape measurement provides detailed information on the complex coherent vibrational dynamics through spectral measurement. Here we present a unified formalism of the theoretical and experimental approaches for obtaining the accurate lineshape of the SFG response, and then present a analysis on the higher and lower spectral resolution SFG spectra as well as their temporal effects of the cholesterol molecules at the air/water interface. With the high spectral resolution and accurate lineshape, it is shown that the parameters from the sub-wavenumber resolution SFG spectra can be used not only to understand but also to quantitatively reproduce the temporal effects in the lower resolution SFG measurement. These not only provide a unified picture in understanding both the frequency-domain and the time-domain SFG response of the complex molecular interface, but also provide novel experimental approaches that can directly measure them.

  13. Delays of stimulus-frequency otoacoustic emissions and cochlear vibrations contradict the theory of coherent reflection filtering

    NASA Astrophysics Data System (ADS)

    Siegel, Jonathan H.; Cerka, Amanda J.; Recio-Spinoso, Alberto; Temchin, Andrei N.; van Dijk, Pim; Ruggero, Mario A.

    2005-10-01

    When stimulated by tones, the ear appears to emit tones of its own, stimulus-frequency otoacoustic emissions (SFOAEs). SFOAEs were measured in 17 chinchillas and their group delays were compared with a place map of basilar-membrane vibration group delays measured at the characteristic frequency. The map is based on Wiener-kernel analysis of responses to noise of auditory-nerve fibers corroborated by measurements of vibrations at several basilar-membrane sites. SFOAE group delays were similar to, or shorter than, basilar-membrane group delays for frequencies >4 kHz and <4 kHz, respectively. Such short delays contradict the generally accepted ``theory of coherent reflection filtering'' [Zweig and Shera, J. Acoust. Soc. Am. 98, 2018-2047 (1995)], which predicts that the group delays of SFOAEs evoked by low-level tones approximately equal twice the basilar-membrane group delays. The results for frequencies higher than 4 kHz are compatible with hypotheses of SFOAE propagation to the stapes via acoustic waves or fluid coupling, or via reverse basilar membrane traveling waves with speeds corresponding to the signal-front delays, rather than the group delays, of the forward waves. The results for frequencies lower than 4 kHz cannot be explained by hypotheses based on waves propagating to and from their characteristic places in the cochlea.

  14. Three-Dimensional Vibration Isolator for Suppressing High-Frequency Responses for Sage III Contamination Monitoring Package (CMP)

    NASA Technical Reports Server (NTRS)

    Li, Y.; Cutright, S.; Dyke, R.; Templeton, J.; Gasbarre, J.; Novak, F.

    2015-01-01

    The Stratospheric Aerosol and Gas Experiment (SAGE) III - International Space Station (ISS) instrument will be used to study ozone, providing global, long-term measurements of key components of the Earth's atmosphere for the continued health of Earth and its inhabitants. SAGE III is launched into orbit in an inverted configuration on SpaceX;s Falcon 9 launch vehicle. As one of its four supporting elements, a Contamination Monitoring Package (CMP) mounted to the top panel of the Interface Adapter Module (IAM) box experiences high-frequency response due to structural coupling between the two structures during the SpaceX launch. These vibrations, which were initially observed in the IAM Engineering Development Unit (EDU) test and later verified through finite element analysis (FEA) for the SpaceX launch loads, may damage the internal electronic cards and the Thermoelectric Quartz Crystal Microbalance (TQCM) sensors mounted on the CMP. Three-dimensional (3D) vibration isolators were required to be inserted between the CMP and IAM interface in order to attenuate the high frequency vibrations without resulting in any major changes to the existing system. Wire rope isolators were proposed as the isolation system between the CMP and IAM due to the low impact to design. Most 3D isolation systems are designed for compression and roll, therefore little dynamic data was available for using wire rope isolators in an inverted or tension configuration. From the isolator FEA and test results, it is shown that by using the 3D wire rope isolators, the CMP high-frequency responses have been suppressed by several orders of magnitude over a wide excitation frequency range. Consequently, the TQCM sensor responses are well below their qualification environments. It is indicated that these high-frequency responses due to the typical instrument structural coupling can be significantly suppressed by a vibration passive control using the 3D vibration isolator. Thermal and contamination

  15. Effect of Intramolecular High-Frequency Vibrational Mode Excitation on Ultrafast Photoinduced Charge Transfer and Charge Recombination Kinetics.

    PubMed

    Nazarov, Alexey E; Barykov, Vadim Yu; Ivanov, Anatoly I

    2016-03-31

    A model of photoinduced ultrafast charge separation and ensuing charge recombination into the ground state has been developed. The model includes explicit description of the formation and evolution of nonequilibrium state of both the intramolecular vibrations and the surrounding medium. An effect of the high-frequency intramolecular vibrational mode excitation by a pumping pulse on ultrafast charge separation and charge recombination kinetics has been investigated. Simulations, in accord with experiment, have shown that the effect may be both positive (the vibrational mode excitation increases the charge-transfer rate constant) and negative (opposite trend). The effect on charge separation kinetics is predicted to be bigger than that on the charge recombination rate but nevertheless the last is large enough to be observable. The amplitude of both effects falls with decreasing vibrational relaxation time constant, but the effects are expected to be observable up to the time constants as short as 200 fs. Physical interpretation of the effects has been presented. Comparisons with the experimental data have shown that the simulations, in whole, provide results close to that obtained in the experiment. The reasons of the deviations have been discussed. PMID:26953595

  16. Effects of Plant Cell Wall Matrix Polysaccharides on Bacterial Cellulose Structure Studied with Vibrational Sum Frequency Generation Spectroscopy and X-ray Diffraction

    SciTech Connect

    Park, Yong Bum; Lee, Christopher M; Kafle, Kabindra; Park, Sunkyu; Cosgrove, Daniel; Kim, Seong H

    2014-07-14

    The crystallinity, allomorph content, and mesoscale ordering of cellulose produced by Gluconacetobacter xylinus cultured with different plant cell wall matrix polysaccharides were studied with vibrational sum frequency generation (SFG) spectroscopy and X-ray diffraction (XRD).

  17. Elucidating low-frequency vibrational dynamics in calcite and water with time-resolved third-harmonic generation spectroscopy.

    PubMed

    Wang, Liang; Liu, Weimin; Fang, Chong

    2015-07-14

    Low-frequency vibrations are foundational for material properties including thermal conductivity and chemical reactivity. To resolve the intrinsic molecular conformational dynamics in condensed phase, we implement time-resolved third-harmonic generation (TRTHG) spectroscopy to unravel collective skeletal motions in calcite, water, and aqueous salt solution in situ. The lifetime of three Raman-active modes in polycrystalline calcite at 155, 282 and 703 cm(-1) is found to be ca. 1.6 ps, 1.3 ps and 250 fs, respectively. The lifetime difference is due to crystallographic defects and anharmonic effects. By incorporating a home-built wire-guided liquid jet, we apply TRTHG to investigate pure water and ZnCl2 aqueous solution, revealing ultrafast dynamics of water intermolecular stretching and librational bands below 500 cm(-1) and a characteristic 280 cm(-1) vibrational mode in the ZnCl4(H2O)2(2-) complex. TRTHG proves to be a compact and versatile technique that directly uses the 800 nm fundamental laser pulse output to capture ultrafast low-frequency vibrational motion snapshots in condensed-phase materials including the omnipresent water, which provides the important time dimension to spectral characterization of molecular structure-function relationships.

  18. Elucidating low-frequency vibrational dynamics in calcite and water with time-resolved third-harmonic generation spectroscopy.

    PubMed

    Wang, Liang; Liu, Weimin; Fang, Chong

    2015-07-14

    Low-frequency vibrations are foundational for material properties including thermal conductivity and chemical reactivity. To resolve the intrinsic molecular conformational dynamics in condensed phase, we implement time-resolved third-harmonic generation (TRTHG) spectroscopy to unravel collective skeletal motions in calcite, water, and aqueous salt solution in situ. The lifetime of three Raman-active modes in polycrystalline calcite at 155, 282 and 703 cm(-1) is found to be ca. 1.6 ps, 1.3 ps and 250 fs, respectively. The lifetime difference is due to crystallographic defects and anharmonic effects. By incorporating a home-built wire-guided liquid jet, we apply TRTHG to investigate pure water and ZnCl2 aqueous solution, revealing ultrafast dynamics of water intermolecular stretching and librational bands below 500 cm(-1) and a characteristic 280 cm(-1) vibrational mode in the ZnCl4(H2O)2(2-) complex. TRTHG proves to be a compact and versatile technique that directly uses the 800 nm fundamental laser pulse output to capture ultrafast low-frequency vibrational motion snapshots in condensed-phase materials including the omnipresent water, which provides the important time dimension to spectral characterization of molecular structure-function relationships. PMID:26062639

  19. Low-frequency vibrational modes of benzoic acid investigated by terahertz time-domain spectroscopy and theoretical simulations

    NASA Astrophysics Data System (ADS)

    Yan, Hui; Fan, Wen-hui; Zheng, Zhuan-ping

    2011-08-01

    In this paper, the low-frequency vibrational modes of crystalline benzoic acid (BA) have been investigated by terahertz time-domain spectroscopy (THz-TDS) and theoretical simulations based on the linearity combination of atomic orbital within the Density Functional Theory (DFT) as well as ab initio molecular orbital method at second-order Moller-Plesset Perturbation Theory (MP2) level for single molecule and dimer. Experimentally, a series of prominent absorption features of pure benzoic acid relevant to intra- and inter-molecular vibrational modes have been obtained below 4 THz at room temperature. For the theoretical simulations, geometry-optimization results of bond lengths and dihedral angles in both BA monomer and dimer are very close to experimental neutron diffraction measurements. Furthermore, the simulation results demonstrate absorption profile centered at 1.89 THz contains low-frequency modes of Ph-COOH twisting due to intramolecular motion and cogwheel owing to intermolecular motion. All the intra- and inter-molecular vibrational modes measured have also been assigned.

  20. Effect of surface structure on catalytic reactions: A sum frequency generation surface vibrational spectroscopy study

    SciTech Connect

    McCrea, Keith R.

    2001-09-07

    In the results discussed above, it is clear that Sum Frequency Generation (SFG) is a unique tool that allows the detection of vibrational spectra of adsorbed molecules present on single crystal surfaces under catalytic reaction conditions. Not only is it possible to detect active surface intermediates, it is also possible to detect spectator species which are not responsible for the measured turnover rates. By correlating high-pressure SFG spectra under reaction conditions and gas chromatography (GC) kinetic data, it is possible to determine which species are important under reaction intermediates. Because of the flexibility of this technique for studying surface intermediates, it is possible to determine how the structures of single crystal surfaces affect the observed rates of catalytic reactions. As an example of a structure insensitive reaction, ethylene hydrogenation was explored on both Pt(111) and Pt(100). The rates were determined to be essentially the same. It was observed that both ethylidyne and di-{sigma} bonded ethylene were present on the surface under reaction conditions on both crystals, although in different concentrations. This result shows that these two species are not responsible for the measured turnover rate, as it would be expected that one of the two crystals would be more active than the other, since the concentration of the surface intermediate would be different on the two crystals. The most likely active intermediates are weakly adsorbed molecules such as {pi}-bonded ethylene and ethyl. These species are not easily detected because their concentration lies at the detection limit of SFG. The SFG spectra and GC data essentially show that ethylene hydrogenation is structure insensitive for Pt(111) and Pt(100). SFG has proven to be a unique and excellent technique for studying adsorbed species on single crystal surfaces under high-pressure catalytic reactions. Coupled with kinetic data obtained from gas chromatography measurements, it can

  1. Low-frequency vibrational properties of lysozyme in sugar aqueous solutions: A Raman scattering and molecular dynamics simulation study

    NASA Astrophysics Data System (ADS)

    Lerbret, A.; Affouard, F.; Bordat, P.; Hédoux, A.; Guinet, Y.; Descamps, M.

    2009-12-01

    The low-frequency (ω <400 cm-1) vibrational properties of lysozyme in aqueous solutions of three well-known protecting sugars, namely, trehalose, maltose, and sucrose, have been investigated by means of complementary Raman scattering experiments and molecular dynamics simulations. The comparison of the Raman susceptibility χ″(ω) of lysozyme/water and lysozyme/sugar/water solutions at a concentration of 40 wt % with the χ″ of dry lysozyme suggests that the protein dynamics mostly appears in the broad peak around 60-80 cm-1 that reflects the vibrations experienced by atoms within the cage formed by their neighbors, whereas the broad shoulder around 170 cm-1 mainly stems from the intermolecular O-H⋯O stretching vibrations of water. The addition of sugars essentially induces a significant high frequency shift and intensity reduction of this band that reveal a slowing down of water dynamics and a distortion of the tetrahedral hydrogen bond network of water, respectively. Furthermore, the lysozyme vibrational densities of states (VDOS) have been determined from simulations of lysozyme in 37-60 wt % disaccharide aqueous solutions. They exhibit an additional broad peak around 290 cm-1, in line with the VDOS of globular proteins obtained in neutron scattering experiments. The influence of sugars on the computed VDOS mostly appears on the first peak as a slight high-frequency shift and intensity reduction in the low-frequency range (ω <50 cm-1), which increase with the sugar concentration and with the exposition of protein residues to the solvent. These results suggest that sugars stiffen the environment experienced by lysozyme atoms, thereby counteracting the softening of protein vibrational modes upon denaturation, observed at high temperature in the Raman susceptibility of the lysozyme/water solution and in the computed VDOS of unfolded lysozyme in water. Finally, the Raman susceptibility of sugar/water solutions and the calculated VDOS of water in the

  2. Low-frequency vibrational properties of lysozyme in sugar aqueous solutions: a Raman scattering and molecular dynamics simulation study.

    PubMed

    Lerbret, A; Affouard, F; Bordat, P; Hédoux, A; Guinet, Y; Descamps, M

    2009-12-28

    The low-frequency (omega<400 cm(-1)) vibrational properties of lysozyme in aqueous solutions of three well-known protecting sugars, namely, trehalose, maltose, and sucrose, have been investigated by means of complementary Raman scattering experiments and molecular dynamics simulations. The comparison of the Raman susceptibility chi(")(omega) of lysozyme/water and lysozyme/sugar/water solutions at a concentration of 40 wt % with the chi(") of dry lysozyme suggests that the protein dynamics mostly appears in the broad peak around 60-80 cm(-1) that reflects the vibrations experienced by atoms within the cage formed by their neighbors, whereas the broad shoulder around 170 cm(-1) mainly stems from the intermolecular O-H...O stretching vibrations of water. The addition of sugars essentially induces a significant high frequency shift and intensity reduction of this band that reveal a slowing down of water dynamics and a distortion of the tetrahedral hydrogen bond network of water, respectively. Furthermore, the lysozyme vibrational densities of states (VDOS) have been determined from simulations of lysozyme in 37-60 wt % disaccharide aqueous solutions. They exhibit an additional broad peak around 290 cm(-1), in line with the VDOS of globular proteins obtained in neutron scattering experiments. The influence of sugars on the computed VDOS mostly appears on the first peak as a slight high-frequency shift and intensity reduction in the low-frequency range (omega<50 cm(-1)), which increase with the sugar concentration and with the exposition of protein residues to the solvent. These results suggest that sugars stiffen the environment experienced by lysozyme atoms, thereby counteracting the softening of protein vibrational modes upon denaturation, observed at high temperature in the Raman susceptibility of the lysozyme/water solution and in the computed VDOS of unfolded lysozyme in water. Finally, the Raman susceptibility of sugar/water solutions and the calculated VDOS of

  3. N-body:Many-body QM:QM vibrational frequencies: application to small hydrogen-bonded clusters.

    PubMed

    Howard, J Coleman; Tschumper, Gregory S

    2013-11-14

    We present an efficient method for reproducing CCSD(T) (i.e., the coupled-cluster method with single, double and perturbative connected triple excitations) optimized geometries and harmonic vibrational frequencies for molecular clusters with the N-body:Many-body QM:QM technique. In this work, all 1-body through N-body interactions are obtained from CCSD(T) computations, and the higher-order interactions are captured at the MP2 level. The linear expressions from the many-body expansion facilitate a straightforward evaluation of geometrical derivative properties (e.g., gradients and Hessians). For (H2O)n clusters (n = 3-7), optimized structures obtained with the 2-body:Many-body CCSD(T):MP2 method are virtually identical to CCSD(T) optimized geometries. Harmonic vibrational frequencies calculated with this 2-body:Many-body approach differ from CCSD(T) frequencies by at most a few cm(-1). These deviations can be systematically reduced by including more terms from the many-body expansion at the CCSD(T) level. Maximum deviations between CCSD(T) and 3-body:Many-body CCSD(T):MP2 frequencies are typically only a few tenths of a cm(-1) for the H2O clusters examined in this work. These results are obtained at a fraction of the wall time of the supermolecular CCSD(T) computation, and the approach is well-suited for parallelization on relatively modest computational hardware. PMID:24320260

  4. Design, fabrication and characterization of a very low frequency piezoelectric energy harvester designed for heart beat vibration scavenging

    NASA Astrophysics Data System (ADS)

    Colin, M.; Basrour, S.; Rufer, L.

    2013-05-01

    Current version of implantable cardioverter defibrillators (ICDs) and pacemakers consists of a battery-powered pulse generator connected onto the heart through electrical leads inserted through the veins. However, it is known that long-term lead failure may occur and cause a dysfunction of the device. When required, the removal of the failed leads is a complex procedure associated with a potential risk of mortality. As a consequence, the main players in the field of intracardiac implants prepare a next generation of devices: miniaturized and autonomous leadless implants, which could be directly placed inside the heart. In this paper, we discuss the frequency content of a heart vibration spectrum, and the dimensional restrictions in the case of a leadless pacemaker. In combination with the requirements in terms of useable energy, we will present a design study of a resonant piezoelectric scavenger aimed at powering such a device. In particular, we will show how the frequency-volume-energy requirement leads to new challenges in terms of power densities, which are to be addressed through implementation of innovative piezoelectric thick films fabrication processes. This paper also presents the simulation, fabrication and the testing of an ultralow frequency (15Hz) resonant piezoelectric energy harvester prototype. Using both harmonic (50mg) and real heart-induced vibrations, we obtained an output power of 60μW and 10μW respectively. Finally, we will place emphasis on the new constraint represented by the gravitational (orientation) sensitivity inherent to these ultra low frequency resonant energy harvesters.

  5. Calculation of vibrational frequencies of atoms adsorbed on metal surfaces: H, O, and S on Ni(100) and Ni(111) as examples

    SciTech Connect

    Black, J.E.; Bopp, P.; Luetzenkirchen, K.; Wolfsberg, M.

    1982-06-15

    We present vibrational frequencies calculated for H, O, and S atoms adsorbed on Ni(111) and Ni(100) surfaces. The calculations are done for a single atom adsorbed on nickel clusters, and also for a single atom and periodic arrangements of atoms on an infinite nickel substrate. We are able to indicate under what conditions a simple cluster calculation will yield vibrational frequencies suitable for comparison with experiment.

  6. Low-magnitude high-frequency loading, by whole-body vibration, accelerates early implant osseointegration in ovariectomized rats

    PubMed Central

    LIANG, YONG-QIANG; QI, MENG-CHUN; XU, JIANG; XU, JUAN; LIU, HUA-WEI; DONG, WEI; LI, JIN-YUAN; HU, MIN

    2014-01-01

    Osteoporosis deteriorates jaw bone quality and may compromise early implant osseointegration and early implant loading. The influence of low-magnitude, high-frequency (LMHF) vibration on peri-implant bone healing and implant integration in osteoporotic bones remains poorly understood. LMHF loading via whole-body vibration (WBV) for 8 weeks has previously been demonstrated to significantly enhance bone-to-implant contact, peri-implant bone fraction and implant mechanical properties in osteoporotic rats. In the present study, LMHF loading by WBV was performed in osteoporotic rats, with a loading duration of 4 weeks during the early stages of bone healing. The results indicated that 4-week LMHF loading by WBV partly reversed the negative effects of osteoporosis and accelerated early peri-implant osseointegration in ovariectomized rats. PMID:25270245

  7. Surface Structure of Protonated R-Sapphire (1$\\bar{1}$02) Studied by Sum-Frequency Vibrational Spectroscopy

    SciTech Connect

    Sung, Jaeho; Zhang, Luning; Tian, Chuanshan; Waychunas, Glenn A.; Shen, Y. Ron

    2011-03-23

    Sum frequency vibrational spectroscopy was used to study the protonated R-plane (1$\\bar{1}$02 ) sapphire surface. The OH stretch vibrational spectra show that the surface is terminated with three hydroxyl moieties, two from AlOH2 and one from Al2OH functional groups. The observed polarization dependence allows determination of the orientations of the three OH species. The results suggest that the protonated sapphire (1$\\bar{1}$02 ) surface differs from an ideal stoichimetric termination in a manner consistent with previous X-ray surface diffraction (crystal truncation rod) studies. However, in order to best explain the observed hydrogenbonding arrangement, surface oxygen spacing determined from the X-ray diffraction study requires modification.

  8. Low-frequency vibration energy harvester using a spherical permanent magnet with controlled mass distribution

    NASA Astrophysics Data System (ADS)

    Choi, Yunhee; Ju, Suna; Chae, Song Hee; Jun, Sangbeom; Ji, Chang-Hyeon

    2015-06-01

    This paper presents a vibration energy harvester using a springless spherical permanent magnet with a non-uniform mass distribution as a proof mass. The magnet has been designed to have the center of mass below the geometrical center, which generates a roly-poly-like motion in response to external vibrations and maintains the upright position. Utilizing this roly-poly-like magnet, proof-of-concept electromagnetic energy harvesters have been fabricated, tested and analyzed. An analytical model which explains the motion of the magnet assembly and resulting output voltage has been developed by finite element analysis of the magnetic field distribution and motion analysis of the magnet assembly. With the fabricated device, a maximum open-circuit voltage of 48.85 mVrms and an output power of 9.03 μW have been obtained in response to a 20 Hz sinusoidal vibration at 3 g acceleration.

  9. Low Frequency Vibration Energy Harvester Using Spherical Permanent Magnet with Non-uniform Mass Distribution

    NASA Astrophysics Data System (ADS)

    Choi, Y.; Ju, S.; Chae, S. H.; Jun, S.; Park, S. M.; Lee, S.; Lee, H. W.; Ji, C.-H.

    2013-12-01

    We present a non-resonant vibration energy harvesting device using springless spherical permanent magnet with non-uniform mass distribution as a proof mass. The magnet has its center-of-mass below the geometrical center, which generates a roly-poly-like motion in response to external vibrations. Two different types of magnet assemblies with different center-of-mass position have been fabricated and tested. Using the roly-poly-like magnets, proof-of-concept electromagnetic energy harvesters have been fabricated and tested. Moreover, effect of ferrofluid as a lubricant has been tested with the fabricated energy harvester. Maximum open-circuit voltage of 154.4mV and output power of 4.53μW have been obtained at 3g vibration at 12Hz with the fabricated device.

  10. Transformation of potential energy surfaces for estimating isotopic shifts in anharmonic vibrational frequency calculations

    SciTech Connect

    Meier, Patrick; Oschetzki, Dominik; Rauhut, Guntram; Berger, Robert

    2014-05-14

    A transformation of potential energy surfaces (PES) being represented by multi-mode expansions is introduced, which allows for the calculation of anharmonic vibrational spectra of any isotopologue from a single PES. This simplifies the analysis of infrared spectra due to significant CPU-time savings. An investigation of remaining deviations due to truncations and the so-called multi-level approximation is provided. The importance of vibrational-rotational couplings for small molecules is discussed in detail. In addition, an analysis is proposed, which provides information about the quality of the transformation prior to its execution. Benchmark calculations are provided for a set of small molecules.

  11. Structures and vibrational spectra of pinacol.. 1. Infrared and matrix infrared spectra of monomeric pinacol. Ab initio calculations on conformers and vibrational frequencies

    NASA Astrophysics Data System (ADS)

    Dahlqvist, Martti; Hotokka, Matti; Räsänen, Markku

    1998-04-01

    The infrared spectra of monomeric pinacol molecules (2,3-dimethyl-2,3-butanediol; (CH 3) 2C(OH)C(OH)(CH 3) 2) have been recorded in the gas phase and dilute nonpolar solutions, and in an argon matrix. The vibrational data are consistent with the intramolecularly hydrogen-bonded G-type (gauche with respect to the central C-C bond) conformers and there is no evidence for the T-type (trans with respect to the central C-C bond) conformers, which have been observed in the condensed phases. This was confirmed by studying the infrared region 835-815 cm -1, which was found to be the most indicative to show spectral changes within the type of the conformers. In this region the band of the T-type conformers (assigned to the hybridized asymmetric vibration of the central CC and CO stretching modes) disappears when going from the condensed phases to phases, where pinacol molecules are monomeric. Ab initio HF/6-311G** (MP2/6-311G**) calculations support the experimental findings; the calculated relative energies for the tGg', gGg', g'Gg', tTt, and gTg' conformers are 0.0 (0.0), 3.4 (3.4), 5.1 (5.9), 7.9 (11.3), and 12.0 (14.0) kJ mol -1, respectively. Consequently, only the G-type conformers are sufficiently populated to give rise to observable spectral lines. Both experimental findings and theoretical calculations demonstrated that the bands in the argon matrix spectrum of pinacol are due to the most stable tGg' conformer. Although the ab initio calculations predict that also the gGg' and g'Gg' conformers are present in the gas phase and in dilute nonpolar solutions their existence could not be confirmed experimentally. Hence, we conclude that the conformation sensitive bands may coincide in the spectra. The HF/6-311G** ab initio calculations for vibrational frequencies of pinacol are consistent with this conclusion, suggesting only small differences between the wavenumbers of the G-type conformers. Pinacol does not show infrared-induced photorotamerization in the low

  12. Electron–phonon metamaterial featuring nonlinear tri-interleaved piezoelectric topologies and its application in low-frequency vibration control

    NASA Astrophysics Data System (ADS)

    Bao, Bin; Guyomar, Daniel; Lallart, Mickaël

    2016-09-01

    This article proposes a nonlinear tri-interleaved piezoelectric topology based on the synchronized switch damping on inductor (SSDI) technique, which can be applied to phononic metamaterials for elastic wave control and effective low-frequency vibration reduction. A comparison of the attenuation performance is made between piezoelectric phononic metamaterial with distributed SSDI topology (each SSDI shunt being independently connected to a single piezoelectric element) and piezoelectric phononic metamaterial with the proposed electronic topology. Theoretical results show excellent band gap hybridization (near-coupling between Bragg scattering mechanism and wideband resonance mechanism induced by synchronized switch damping networks in piezoelectric phononic metamaterials) with the proposed electronic topology over the investigated frequency domain. Furthermore, piezoelectric phononic metamaterials with proposed electronic topology generated a better low-frequency broadband gap, which is experimentally validated by measuring the harmonic response of a piezoelectric phononic metamaterial beam under clamped–clamped boundary conditions.

  13. Electron-phonon metamaterial featuring nonlinear tri-interleaved piezoelectric topologies and its application in low-frequency vibration control

    NASA Astrophysics Data System (ADS)

    Bao, Bin; Guyomar, Daniel; Lallart, Mickaël

    2016-09-01

    This article proposes a nonlinear tri-interleaved piezoelectric topology based on the synchronized switch damping on inductor (SSDI) technique, which can be applied to phononic metamaterials for elastic wave control and effective low-frequency vibration reduction. A comparison of the attenuation performance is made between piezoelectric phononic metamaterial with distributed SSDI topology (each SSDI shunt being independently connected to a single piezoelectric element) and piezoelectric phononic metamaterial with the proposed electronic topology. Theoretical results show excellent band gap hybridization (near-coupling between Bragg scattering mechanism and wideband resonance mechanism induced by synchronized switch damping networks in piezoelectric phononic metamaterials) with the proposed electronic topology over the investigated frequency domain. Furthermore, piezoelectric phononic metamaterials with proposed electronic topology generated a better low-frequency broadband gap, which is experimentally validated by measuring the harmonic response of a piezoelectric phononic metamaterial beam under clamped-clamped boundary conditions.

  14. Fundamental Vibration Frequency and Damping Estimation: A Comparison Using the Random Decrement Method, the Empirical Mode Decomposition, and the HV Spectral Ratio Method for Local Site Characterization

    NASA Astrophysics Data System (ADS)

    Huerta-Lopez, C. I.; Upegui Botero, F. M.; Pulliam, J.; Willemann, R. J.; Pasyanos, M.; Schmitz, M.; Rojas Mercedes, N.; Louie, J. N.; Moschetti, M. P.; Martinez-Cruzado, J. A.; Suárez, L.; Huerfano Moreno, V.; Polanco, E.

    2013-12-01

    Site characterization in civil engineering demands to know at least two of the dynamic properties of soil systems, which are: (i) dominant vibration frequency, and (ii) damping. As part of an effort to develop understanding of the principles of earthquake hazard analysis, particularly site characterization techniques using non invasive/non destructive seismic methods, a workshop (Pan-American Advanced Studies Institute: New Frontiers in Geophysical Research: Bringing New Tools and Techniques to Bear on Earthquake Hazard Analysis and Mitigation) was conducted during july 15-25, 2013 in Santo Domingo, Dominican Republic by the alliance of Pan-American Advanced Studies Institute (PASI) and Incorporated Research Institutions for Seismology (IRIS), jointly supported by Department of Energy (DOE) and National Science Foundation (NSF). Preliminary results of the site characterization in terms of fundamental vibration frequency and damping are here presented from data collected during the workshop. Three different methods were used in such estimations and later compared in order to identify the stability of estimations as well as the advantage or disadvantage among these methodologies. The used methods were the: (i) Random Decrement Method (RDM), to estimate fundamental vibration frequency and damping simultaneously; (ii) Empirical Mode Decomposition (EMD), to estimate the vibration modes, and (iii) Horizontal to Vertical Spectra ratio (HVSR), to estimate the fundamental vibration frequency. In all cases ambient vibration and induced vibration were used.

  15. Additive effect of repeated bouts of individualized frequency whole body vibration on postural stability in young adults.

    PubMed

    Dickin, D Clark; Heath, Jacqueline E

    2014-08-01

    Whole body vibration (WBV) has been shown to improve force and power output as well as flexibility and speed, with improvements suggested to result from reduced electromechanical delays, improved rate of force development, and sensitivity of muscle spindles. Fixed frequency studies on postural control have been somewhat equivocal; however, individualized frequency protocols have shown promising results in other motor tasks. To assess this, 18 healthy young adults experienced three 4-minute WBV sessions with postural control assessed before vibration, after multiple exposures, and during recovery, with altered levels of sensory information available to the participants. Sway velocity, sway path length, and sway area were assessed in each environment. Study findings revealed that stability was impacted following WBV, with more challenging environments eliciting improvements persisting for 20 minutes. When the environment was less challenging, postural stability was impaired; however, the effects dissipated quickly (10-20 min). It was determined that exposure to individualized frequency WBV served to impair postural control when the challenge was low, but resulted in heightened stability when the overall challenge was high and vestibular information was needed for stability.

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

    PubMed

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

    2015-03-01

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

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

    PubMed Central

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

    2015-01-01

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

  18. Vibrational frequency scaling factors for correlation consistent basis sets and the methods CC2 and MP2 and their spin-scaled SCS and SOS variants

    SciTech Connect

    Friese, Daniel H.; Törk, Lisa; Hättig, Christof

    2014-11-21

    We present scaling factors for vibrational frequencies calculated within the harmonic approximation and the correlated wave-function methods coupled cluster singles and doubles model (CC2) and Møller-Plesset perturbation theory (MP2) with and without a spin-component scaling (SCS or spin-opposite scaling (SOS)). Frequency scaling factors and the remaining deviations from the reference data are evaluated for several non-augmented basis sets of the cc-pVXZ family of generally contracted correlation-consistent basis sets as well as for the segmented contracted TZVPP basis. We find that the SCS and SOS variants of CC2 and MP2 lead to a slightly better accuracy for the scaled vibrational frequencies. The determined frequency scaling factors can also be used for vibrational frequencies calculated for excited states through response theory with CC2 and the algebraic diagrammatic construction through second order and their spin-component scaled variants.

  19. Theoretical study of the structure, energetics and vibrational frequencies of water-acetone and water-2-butanone complexes

    NASA Astrophysics Data System (ADS)

    Śmiechowski, Maciej

    2009-10-01

    The complexes of acetone and 2-butanone with up to two water molecules hydrogen bonded to the carbonyl oxygen were studied computationally using Density Functional Theory at the B3LYP/6-311++G(d, p) level. Gas phase calculations were followed by optimizations in the solvent field, simulated with the Polarizable Continuum Model (PCM). Vibrational frequencies obtained with the help of empirical correlation agreed well with experimental spectra of HDO in aqueous solutions of the studied ketones. Accurate clustering enthalpies and free energies were obtained at various levels of theory, up to Coupled Cluster. Hydration free energies of the solutes were also calculated and compared with experiment.

  20. Coupled calculation of vibrational frequencies and intensities. Part VI. IR and Raman spectra of crotonaldehyde, methacrolein and methyl-vinylketone

    NASA Astrophysics Data System (ADS)

    Oelichmann, H.-J.; Bougeard, D.; Schrader, B.

    1981-12-01

    The vibrational spectra of trans-crotonaldehyde, methacrolein and methylvinylketone have been reinvestigated and the bands assigned. Normal coordinate analyses of these molecules based on the given assignments have been carried out in the valence force field approximation. A transferable force field for α, β-unsaturated aldehydes and ketones was obtained leading to good agreement between observed and calculated frequencies. The relative cartesian displacements of the atoms given in the L matrices were used to compute the IR and Raman intensities of each mode by a modified CNDO/2 procedure. The intensity calculations confirm the assignments and support the calculated force constants.

  1. A nonlinear vibration isolator achieving high-static-low-dynamic stiffness and tunable anti-resonance frequency band

    NASA Astrophysics Data System (ADS)

    Sun, Xiuting; Jing, Xingjian

    2016-12-01

    This study investigates theoretically and experimentally a vibration isolator constructed by an n-layer Scissor-Like Structure (SLS), focusing on the analysis and design of nonlinear stiffness and damping characteristics for advantageous isolation performance in both orthogonal directions. With the mathematical modeling, the influence incurred by different structural parameters on system isolation performance is studied. It is shown that, (a) nonlinear high-static-low-dynamic stiffness and damping characteristics can be seen such that the system can achieve good isolation performance in both directions, (b) an anti-resonance frequency band exists due to the coupling effect between the linear and nonlinear stiffness in the two orthogonal directions within the structure, and (c) all these performances are designable with several structural parameters. The advantages of the proposed system are shown through comparisons with an existing quasi-zero-stiffness vibration isolator (QZS-VI) and a traditional mass-spring-damper vibration isolator (MSD-VI), and further validated by experimental results.

  2. Theoretical foundation, methods, and criteria for calibrating human vibration models using frequency response functions

    PubMed Central

    Dong, Ren G.; Welcome, Daniel E.; McDowell, Thomas W.; Wu, John Z.

    2015-01-01

    While simulations of the measured biodynamic responses of the whole human body or body segments to vibration are conventionally interpreted as summaries of biodynamic measurements, and the resulting models are considered quantitative, this study looked at these simulations from a different angle: model calibration. The specific aims of this study are to review and clarify the theoretical basis for model calibration, to help formulate the criteria for calibration validation, and to help appropriately select and apply calibration methods. In addition to established vibration theory, a novel theorem of mechanical vibration is also used to enhance the understanding of the mathematical and physical principles of the calibration. Based on this enhanced understanding, a set of criteria was proposed and used to systematically examine the calibration methods. Besides theoretical analyses, a numerical testing method is also used in the examination. This study identified the basic requirements for each calibration method to obtain a unique calibration solution. This study also confirmed that the solution becomes more robust if more than sufficient calibration references are provided. Practically, however, as more references are used, more inconsistencies can arise among the measured data for representing the biodynamic properties. To help account for the relative reliabilities of the references, a baseline weighting scheme is proposed. The analyses suggest that the best choice of calibration method depends on the modeling purpose, the model structure, and the availability and reliability of representative reference data. PMID:26740726

  3. Skeletal site-specific effects of whole body vibration in mature rats: from deleterious to beneficial frequency-dependent effects.

    PubMed

    Pasqualini, Marion; Lavet, Cédric; Elbadaoui, Mohamed; Vanden-Bossche, Arnaud; Laroche, Norbert; Gnyubkin, Vasily; Vico, Laurence

    2013-07-01

    Whole body vibration (WBV) is receiving increasing interest as an anti-osteoporotic prevention strategy. In this context, selective effects of different frequency and acceleration magnitude modalities on musculoskeletal responses need to be better defined. Our aim was to investigate the bone effects of different vibration frequencies at constant g level. Vertical WBV was delivered at 0.7 g (peak acceleration) and 8, 52 or 90 Hz sinusoidal vibration to mature male rats 10 min daily for 5 days/week for 4 weeks. Peak accelerations measured by skin or bone-mounted accelerometers at L2 vertebral and tibia crest levels revealed similar values between adjacent skin and bone sites. Local accelerations were greater at 8 Hz compared with 52 and 90 Hz and were greater in vertebra than tibia for all the frequencies tested. At 52 Hz, bone responses were mainly seen in L2 vertebral body and were characterized by trabecular reorganization and stimulated mineral apposition rate (MAR) without any bone volume alteration. At 90 Hz, axial and appendicular skeletons were affected as were the cortical and trabecular compartments. Cortical thickness increased in femur diaphysis (17%) along with decreased porosity; trabecular bone volume increased at distal femur metaphysis (23%) and even more at L2 vertebral body (32%), along with decreased SMI and increased trabecular connectivity. Trabecular thickness increased at the tibia proximal metaphysis. Bone cellular activities indicated a greater bone formation rate, which was more pronounced at vertebra (300%) than at long bone (33%). Active bone resorption surfaces were unaffected. At 8 Hz, however, hyperosteoidosis with reduced MAR along with increased resorption surfaces occurred in the tibia; hyperosteoidosis and trend towards decreased MAR was also seen in L2 vertebra. Trabecular bone mineral density was decreased at femur and tibia. Thus the most favorable regimen is 90 Hz, while deleterious effects were seen at 8 Hz. We concluded that

  4. Skeletal site-specific effects of whole body vibration in mature rats: from deleterious to beneficial frequency-dependent effects.

    PubMed

    Pasqualini, Marion; Lavet, Cédric; Elbadaoui, Mohamed; Vanden-Bossche, Arnaud; Laroche, Norbert; Gnyubkin, Vasily; Vico, Laurence

    2013-07-01

    Whole body vibration (WBV) is receiving increasing interest as an anti-osteoporotic prevention strategy. In this context, selective effects of different frequency and acceleration magnitude modalities on musculoskeletal responses need to be better defined. Our aim was to investigate the bone effects of different vibration frequencies at constant g level. Vertical WBV was delivered at 0.7 g (peak acceleration) and 8, 52 or 90 Hz sinusoidal vibration to mature male rats 10 min daily for 5 days/week for 4 weeks. Peak accelerations measured by skin or bone-mounted accelerometers at L2 vertebral and tibia crest levels revealed similar values between adjacent skin and bone sites. Local accelerations were greater at 8 Hz compared with 52 and 90 Hz and were greater in vertebra than tibia for all the frequencies tested. At 52 Hz, bone responses were mainly seen in L2 vertebral body and were characterized by trabecular reorganization and stimulated mineral apposition rate (MAR) without any bone volume alteration. At 90 Hz, axial and appendicular skeletons were affected as were the cortical and trabecular compartments. Cortical thickness increased in femur diaphysis (17%) along with decreased porosity; trabecular bone volume increased at distal femur metaphysis (23%) and even more at L2 vertebral body (32%), along with decreased SMI and increased trabecular connectivity. Trabecular thickness increased at the tibia proximal metaphysis. Bone cellular activities indicated a greater bone formation rate, which was more pronounced at vertebra (300%) than at long bone (33%). Active bone resorption surfaces were unaffected. At 8 Hz, however, hyperosteoidosis with reduced MAR along with increased resorption surfaces occurred in the tibia; hyperosteoidosis and trend towards decreased MAR was also seen in L2 vertebra. Trabecular bone mineral density was decreased at femur and tibia. Thus the most favorable regimen is 90 Hz, while deleterious effects were seen at 8 Hz. We concluded that

  5. Low-Frequency MEMS Electrostatic Vibration Energy Harvester With Corona-Charged Vertical Electrets and Nonlinear Stoppers

    NASA Astrophysics Data System (ADS)

    Lu, Y.; Cottone, F.; Boisseau, S.; Galayko, D.; Marty, F.; Basset, P.

    2015-12-01

    This paper reports for the first time a MEMS electrostatic vibration energy harvester (e-VEH) with corona-charged vertical electrets on its electrodes. The bandwidth of the 1-cm2 device is extended in low and high frequencies by nonlinear elastic stoppers. With a bias voltage of 46 V (electret@21 V + DC external source@25 V) between the electrodes, the RMS power of the device reaches 0.89 μW at 33 Hz and 6.6 μW at 428 Hz. The -3dB frequency band including the hysteresis is 223∼432 Hz, the one excluding the hysteresis 88∼166 Hz. We also demonstrate the charging of a 47 μF capacitor used for powering a wireless and autonomous temperature sensor node with a data transmission beyond 10 m at 868 MHz.

  6. Bend Vibration of Surface Water Investigated by Heterodyne-Detected Sum Frequency Generation and Theoretical Study: Dominant Role of Quadrupole.

    PubMed

    Kundu, Achintya; Tanaka, Shogo; Ishiyama, Tatsuya; Ahmed, Mohammed; Inoue, Ken-Ichi; Nihonyanagi, Satoshi; Sawai, Hiromi; Yamaguchi, Shoichi; Morita, Akihiro; Tahara, Tahei

    2016-07-01

    Heterodyne-detected vibrational sum frequency generation spectroscopy was applied to the water surface for measuring the imaginary part of second-order nonlinear susceptibility (Im χ((2))) spectrum in the bend frequency region for the first time. The observed Im χ((2)) spectrum shows an overall positive band around 1650 cm(-1), contradicting former theoretical predictions. We further found that the Im χ((2)) spectrum of NaI aqueous solution exhibits an even larger positive band, which is apparently contrary to the flip-flop orientation of surface water. These unexpected observations are elucidated by calculating quadrupole contributions beyond the conventional dipole approximation. It is indicated that the Im χ((2)) spectrum in the bend region has a large quadrupole contribution from the bulk water. PMID:27322348

  7. High-frequency vibration energy harvesting from impulsive excitation utilizing intentional dynamic instability caused by strong nonlinearity

    NASA Astrophysics Data System (ADS)

    Remick, Kevin; Dane Quinn, D.; Michael McFarland, D.; Bergman, Lawrence; Vakakis, Alexander

    2016-05-01

    The authors investigate a vibration-based energy harvesting system utilizing essential (nonlinearizable) nonlinearities and electromagnetic coupling elements. The system consists of a grounded, weakly damped linear oscillator (primary system) subjected to a single impulsive load. This primary system is coupled to a lightweight, damped oscillating attachment (denoted as nonlinear energy sink, NES) via a neodymium magnet and an inductance coil, and a piano wire, which generates an essential geometric cubic stiffness nonlinearity. Under impulsive input, the transient damped dynamics of this system exhibit transient resonance captures (TRCs) causing intentional large-amplitude and high-frequency instabilities in the response of the NES. These TRCs result in strong energy transfer from the directly excited primary system to the light-weight attachment. The energy is harvested by the electromagnetic elements in the coupling and, in the present case, dissipated in a resistive element in the electrical circuit. The primary goal of this work is to numerically, analytically, and experimentally demonstrate the efficacy of employing this type of intentional high-frequency dynamic instability to achieve enhanced vibration energy harvesting under impulsive excitation.

  8. Prediction of the bond lengths, vibrational frequencies, and bond dissociation energy of octahedral seaborgium hexacarbonyl, Sg(CO){sub 6}

    SciTech Connect

    Nash, C.S.; Bursten, B.E.

    1999-11-24

    The recent syntheses of several new elements (including the recent reports of elements 116 and 118), coupled with the controversy surrounding the naming of elements 104--109, have stimulated a great interest in the chemistry of the transactinide elements. This contribution addresses hypothetical hexacarbonyl complex of seaborgium (Sg, element 106), which is predicted to be a 6d-block transition element with six valence electrons, analogous to Cr, Mo, and W. The authors have previously predicted that, if it were to exist, Sg(CO){sub 6} would exhibit metal-carbonyl bonding that is very similar to that in Cr(CO){sub 6}, Mo(CO){sub 6}, and W(CO){sub 6}, and quite unlike that of the unknown valence isoelectronic actinide complex U(CO){sub 6}. This finding is in accord with the scant experimental data available for Sg. The relativistic DV-X{alpha} method used in the earlier paper facilitated the analysis of the molecular orbitals of Sg(CO){sub 6}, but did not allow for the calculation of total-energy properties, such as bond lengths and vibrational frequencies. Here the authors will use the superior methodology they have applied to other transactinide molecules to compare the bond lengths, vibrational frequencies, and CO dissociation energy of hypothetical Sg(CO){sub 6} to those of Mo(CO){sub 6} and W(CO){sub 6}.

  9. Using STM tip as electrochemical sensor for the characterization of bond vibration frequencies of a chemical analyte

    NASA Astrophysics Data System (ADS)

    Chang, Shuai; Gupta, Chaitanya; Howe, Roger

    2014-03-01

    Traditional electrochemical interfaces are comprised of an electrically biased electrode-electrolyte interface, where charge exchange occurs between electronic energy levels of the electrode and a redox-active ion in the electrolyte. Much of the recent progress in electrochemical sensing technology has focused on enhancing the detection limit of such sensing platforms. However, much of the molecular-level chemical information describing the non-redox active species that may also be present in the electrolyte, which is encoded in the acquired current/voltage signal, is lost as background information. In this talk, a design methodology is proposed for electrochemical interfaces that are engineered from STM tips specifically to transduce information about the intra-molecular bond vibrational frequencies of non-redox active molecular analytes. A quantum statistical model of a generalized charge transfer process, developed by the authors, will be presented as the underpinning for the design method. Minimization of electronic and nuclear entropy will be derived from the presented model, as the necessary condition required for resolving vibrational frequency information, and we will also describe select experimental strategies that may be implemented for total entropy minimization.

  10. Natural frequencies, modeshapes and modal interactions for strings vibrating against an obstacle: Relevance to Sitar and Veena

    NASA Astrophysics Data System (ADS)

    Mandal, A. K.; Wahi, P.

    2015-03-01

    We study the vibration characteristics of a string with a smooth unilateral obstacle placed at one of the ends similar to the strings in musical instruments like sitar and veena. In particular, we explore the correlation between the string vibrations and some unique sound characteristics of these instruments like less inharmonicity in the frequencies, a large number of overtones and the presence of both frequency and amplitude modulations. At the obstacle, we have a moving boundary due to the wrapping of the string and an appropriate scaling of the spatial variable leads to a fixed boundary at the cost of introducing nonlinearity in the governing equation. Reduced order system of equations has been obtained by assuming a functional form for the string displacement which satisfies all the boundary conditions and gives the free length of the string in terms of the modal coordinates. To study the natural frequencies and mode-shapes, the nonlinear governing equation is linearized about the static configuration. The natural frequencies have been found to be harmonic and they depend on the shape of the obstacle through the effective free length of the string. Expressions have been obtained for the time-varying mode-shapes as well as the variation of the nodal points. Modal interactions due to coupling have been studied which show the appearance of higher overtones as well as amplitude modulations in our theoretical model akin to the experimental observations. All the obtained results have been verified with an alternate formulation based on the assumed mode method with polynomial shape functions.

  11. Myocardial contractile depression from high-frequency vibration is not due to increased cross-bridge breakage.

    PubMed

    Campbell, K B; Wu, Y; Kirkpatrick, R D; Slinker, B K

    1998-04-01

    Experiments were conducted in 10 isolated rabbit hearts at 25 degrees C to test the hypothesis that vibration-induced depression of myocardial contractile function was the result of increased cross-bridge breakage. Small-amplitude sinusoidal changes in left ventricular volume were administered at frequencies of 25, 50, and 76.9 Hz. The resulting pressure response consisted of a depressive response [delta Pd(t), a sustained decrease in pressure that was not at the perturbation frequency] and an infrequency response [delta Pf(t), that part at the perturbation frequency]. delta Pd(t) represented the effects of contractile depression. A cross-bridge model was applied to delta Pf(t) to estimate cross-bridge cycling parameters. Responses were obtained during Ca2+ activation and during Sr2+ activation when the time course of pressure development was slowed by a factor of 3. delta Pd(t) was strongly affected by whether the responses were activated by Ca2+ or by Sr2+. In the Sr(2+)-activated state, delta Pd(t) declined while pressure was rising and relaxation rate decreased. During Ca2+ and Sr2+ activation, velocity of myofilament sliding was insignificant as a predictor of delta Pd(t) or, when it was significant, participated by reducing delta Pd(t) rather than contributing to its magnitude. Furthermore, there was no difference in cross-bridge cycling rate constants when the Ca(2+)-activated state was compared with the Sr(2+)-activated state. An increase in cross-bridge detachment rate constant with volume-induced change in cross-bridge distortion could not be detected. Finally, processes responsible for delta Pd(t) occurred at slower frequencies than those of cross-bridge detachment. Collectively, these results argue against a cross-bridge detachment basis for vibration-induced myocardial depression.

  12. Accurate theoretical prediction of vibrational frequencies in an inhomogeneous dynamic environment: A case study of a glutamate molecule in water solution and in a protein-bound form

    NASA Astrophysics Data System (ADS)

    Speranskiy, Kirill; Kurnikova, Maria

    2004-07-01

    We propose a hierarchical approach to model vibrational frequencies of a ligand in a strongly fluctuating inhomogeneous environment such as a liquid solution or when bound to a macromolecule, e.g., a protein. Vibrational frequencies typically measured experimentally are ensemble averaged quantities which result (in part) from the influence of the strongly fluctuating solvent. Solvent fluctuations can be sampled effectively by a classical molecular simulation, which in our model serves as the first, low level of the hierarchy. At the second high level of the hierarchy a small subset of system coordinates is used to construct a patch of the potential surface (ab initio) relevant to the vibration in question. This subset of coordinates is under the influence of an instantaneous external force exerted by the environment. The force is calculated at the lower level of the hierarchy. The proposed methodology is applied to model vibrational frequencies of a glutamate in water and when bound to the Glutamate receptor protein and its mutant. Our results are in close agreement with the experimental values and frequency shifts measured by the Jayaraman group by the Fourier transform infrared spectroscopy [Q. Cheng et al., Biochem. 41, 1602 (2002)]. Our methodology proved useful in successfully reproducing vibrational frequencies of a ligand in such a soft, flexible, and strongly inhomogeneous protein as the Glutamate receptor.

  13. How does high-frequency sound or vibration activate vestibular receptors?

    PubMed

    Curthoys, I S; Grant, J W

    2015-03-01

    The mechanism by which vestibular neural phase locking occurs and how it relates to classical otolith mechanics is unclear. Here, we put forward the hypothesis that sound and vibration both cause fluid pressure waves in the inner ear and that it is these pressure waves which displace the hair bundles on vestibular receptor hair cells and result in activation of type I receptor hair cells and phase locking of the action potentials in the irregular vestibular afferents, which synapse on type I receptors. This idea has been suggested since the early neural recordings and recent results give it greater credibility.

  14. Frequency-Tunable Multigigawatt Sub-Half-Cycle Light Pulses from Coupled-State Dynamics of Optical Solitons and Impulsively Driven Molecular Vibrations

    NASA Astrophysics Data System (ADS)

    Zheltikov, A. M.; Voronin, A. A.; Kienberger, R.; Krausz, F.; Korn, G.

    2010-09-01

    Coupling ultrashort optical field waveforms to ultrafast molecular vibrations in an impulsively excited Raman medium is shown to enable the generation of frequency-tunable sub-half-cycle multigigawatt light pulses. In a gas-filled hollow waveguide, this coupled-state dynamics is strongly assisted by soliton effects, which help to suppress temporal stretching of subcycle optical pulses, providing efficient Raman-type impulsive excitation of ultrafast molecular vibrations over large propagation paths.

  15. Effect of centrifugal force on natural frequency of lateral vibration of rotating shafts

    NASA Astrophysics Data System (ADS)

    Behzad, M.; Bastami, A. R.

    2004-07-01

    This paper investigates the effect of shaft rotation on its natural frequency. Apart from gyroscopic effect, the axial force originated from centrifugal force and the Poisson effect results in change of shaft natural frequency. D'Alembert principle for shaft in cylindrical co-ordinate system, along with the stress-strain relation, gives the non-homogenous linear differential equation, which can be used to calculate axial stress in the shaft. Numerical results of this study show that axial stress produced by shaft rotation has a major effect on the natural frequency of long high-speed shafts, while shaft diameter has no influence on the results. In addition, change in lateral natural frequency due to gyroscopic effect is compared with the results of this study.

  16. Powerful low-frequency vibrators and outlooks of their application at monitoring of engineering constructions and at solving other problems of active seismology

    SciTech Connect

    Alekseev, A. S.; Chichinin, I. S.; Korneev, V. A.; Komissarov, V. V.; Seleznev, V. S.; Emanov, A. F.

    2004-06-11

    In the past two decades, active seismology studies in Russia have made use of powerful (40- and 100-ton) low-frequency vibrators. These sources create a force amplitude of up to 100 tons and function in the 1.5-3, 3-6 and 5-10 Hz frequency bands. The mobile versions of the vibrator have a force amplitude of 40 tons and a 6-12 Hz frequency band. Registration distances for the 100 ton vibrator are as large as 350 km, enabling the refracted waves to penetrate down to 50 km depths. Vibrator operation sessions are highly repeatable, having distinct ''summer'' or ''winter'' spectral patterns. A long profile of seismic records allows estimating of fault zone depths using changes in recorded spectra. Other applications include deep seismic profiling, seismic hazard mapping, structural testing, stress induced anisotropy studies, seismic station calibration, and large-structure integrity testing. In more detail, these questions are discussed in reports of our colleagues from Novosibirsk. This report is devoted mainly to powerful low-frequency vibrators, their theoretical description and design. Besides, problems of vibroseismic monitoring of engineering constructions are briefly elucidated.

  17. Characterization of the frequency and muscle responses of the lumbar and thoracic spines of seated volunteers during sinusoidal whole body vibration.

    PubMed

    Baig, Hassam A; Dorman, Daniel B; Bulka, Ben A; Shivers, Bethany L; Chancey, Valeta C; Winkelstein, Beth A

    2014-10-01

    Whole body vibration has been postulated to contribute to the onset of back pain. However, little is known about the relationship between vibration exposure, the biomechanical response, and the physiological responses of the seated human. The aim of this study was to measure the frequency and corresponding muscle responses of seated male volunteers during whole body vibration exposures along the vertical and anteroposterior directions to define the transmissibility and associated muscle activation responses for relevant whole body vibration exposures. Seated human male volunteers underwent separate whole body vibration exposures in the vertical (Z-direction) and anteroposterior (X-direction) directions using sinusoidal sweeps ranging from 2 to 18 Hz, with a constant amplitude of 0.4 g. For each vibration exposure, the accelerations and displacements of the seat and lumbar and thoracic spines were recorded. In addition, muscle activity in the lumbar and thoracic spines was recorded using electromyography (EMG) and surface electrodes in the lumbar and thoracic region. Transmissibility was determined, and peak transmissibility, displacement, and muscle activity were compared in each of the lumbar and thoracic regions. The peak transmissibility for vertical vibrations occurred at 4 Hz for both the lumbar (1.55 ± 0.34) and thoracic (1.49 ± 0.21) regions. For X-directed seat vibrations, the transmissibility ratio in both spinal regions was highest at 2 Hz but never exceeded a value of 1. The peak muscle response in both spinal regions occurred at frequencies corresponding to the peak transmissibility, regardless of the direction of imposed seat vibration: 4 Hz for the Z-direction and 2-3 Hz for the X-direction. In both vibration directions, spinal displacements occurred primarily in the direction of seat vibration, with little off-axis motion. The occurrence of peak muscle responses at frequencies of peak transmissibility suggests that such

  18. Analysis of methods for calculating the transition frequencies of the torsional vibration of acrolein isomers in the ground ( S 0) electronic state

    NASA Astrophysics Data System (ADS)

    Koroleva, L. A.; Tyulin, V. I.; Matveev, V. K.; Pentin, Yu. A.

    2013-05-01

    B3LYP, MP2, CCSD(T), and MP4/MP2 in the 6-311G( d, p), 6-311++G( d, p), cc-pVTZ, aug-cc-pVTZ bases used to calculate the transition frequencies of torsional vibration of trans- and cis-isomers of acrolein in the ground electronic state ( S 0) are analyzed. It is found that for trans-isomers, all methods of calculation except for B3LYP in the cc-pVTZ basis yield good agreement between the calculated and experimental values. It is noted that for the cis-isomer of acrolein, no method of calculation confirms the experimental value of the frequency of torsional vibration (138 cm-1). It is shown that the calculated and experimental values for obertones at 273.0 cm-1 and other transitions of torsional vibration are different for this isomer in particular. However, it is established that in some calculation methods (B3LYP, MP2), the frequency of the torsional vibration of the cis-isomer coincides with another experimental value of this frequency (166.5 cm-1). It is concluded that in analyzing the vibrational structure of the UV spectrum, the calculated and experimental values of its obertone (331.3 cm-1) coincide, along with its frequency. It is also noted that the frequency of torsional vibration for the cis-isomer (166.5 cm-1) can also be found in other experimental works if we change the allocation of torsional transition 18{1/1}.

  19. Sum Frequency Generation Vibrational Spectroscopy of Adsorbed Amino Acids, Peptides and Proteins of Hydrophilic and Hydrophobic Solid-Water Interfaces

    SciTech Connect

    Holinga IV, George Joseph

    2010-09-01

    Sum frequency generation (SFG) vibrational spectroscopy was used to investigate the interfacial properties of several amino acids, peptides, and proteins adsorbed at the hydrophilic polystyrene solid-liquid and the hydrophobic silica solid-liquid interfaces. The influence of experimental geometry on the sensitivity and resolution of the SFG vibrational spectroscopy technique was investigated both theoretically and experimentally. SFG was implemented to investigate the adsorption and organization of eight individual amino acids at model hydrophilic and hydrophobic surfaces under physiological conditions. Biointerface studies were conducted using a combination of SFG and quartz crystal microbalance (QCM) comparing the interfacial structure and concentration of two amino acids and their corresponding homopeptides at two model liquid-solid interfaces as a function of their concentration in aqueous solutions. The influence of temperature, concentration, equilibration time, and electrical bias on the extent of adsorption and interfacial structure of biomolecules were explored at the liquid-solid interface via QCM and SFG. QCM was utilized to quantify the biological activity of heparin functionalized surfaces. A novel optical parametric amplifier was developed and utilized in SFG experiments to investigate the secondary structure of an adsorbed model peptide at the solid-liquid interface.

  20. Testing a simple control law to reduce broadband frequency harmonic vibrations using semi-active tuned mass dampers

    NASA Astrophysics Data System (ADS)

    Moutinho, Carlos

    2015-05-01

    This paper is focused on the control problems related to semi-active tuned mass dampers (TMDs) used to reduce harmonic vibrations, specially involving civil structures. A simplified version of the phase control law is derived and its effectiveness is investigated and evaluated. The objective is to improve the functioning of control systems of this type by simplifying the measurement process and reducing the number of variables involved, making the control system more feasible and reliable. Because the control law is of ON/OFF type, combined with appropriate trigger conditions, the activity of the actuation system may be significantly reduced, which may be of few seconds a day in many practical cases, increasing the durability of the device and reducing its maintenance. Moreover, due to the ability of the control system to command the motion of the inertial mass, the semi-active TMD is relatively insensitive to its initial tuning, resulting in the capability of self-tuning and in the possibility of controlling several vibration modes of a structure over a significant broadband frequency.

  1. Structure and charging of hydrophobic material/water interfaces studied by phase-sensitive sum-frequency vibrational spectroscopy

    PubMed Central

    Tian, C. S.; Shen, Y. R.

    2009-01-01

    We have studied the hydrophobic water/octadecyltrichlorosilane (OTS) interface by using the phase-sensitive sum-frequency vibrational spectroscopy (PS-SFVS), and we obtained detailed structural information of the interface at the molecular level. Excess ions emerging at the interface were detected by changes of the surface vibrational spectrum induced by the surface field created by the excess ions. Both hydronium (H3O+) and hydroxide (OH−) ions were found to adsorb at the interface, and so did other negative ions such as Cl−. By varying the ion concentrations in the bulk water, their adsorption isotherms were measured. It was seen that among the three, OH− has the highest adsorption energy, and H3O+ has the lowest; OH− also has the highest saturation coverage, and Cl− has the lowest. The result shows that even the neat water/OTS interface is not neutral, but charged with OH− ions. The result also explains the surprising observation that the isoelectric point appeared at ∼3.0 when HCl was used to decrease the pH starting from neat water. PMID:19706483

  2. Effect of magnet/slot combination on triple-frequency magnetic force and vibration of permanent magnet motors

    NASA Astrophysics Data System (ADS)

    Huo, Mina; Wang, Shiyu; Xiu, Jie; Cao, Shuqian

    2013-10-01

    The relationship between magnet/slot combination and magnetic forces including unbalanced magnetic force (UMF) and cogging torque (CT) of permanent magnet (PM) motors is investigated by using superposition principle and mechanical and magnetic symmetries. The results show that magnetic force can be produced by all magnets passing a single slot, by all slots passing a single magnet, or by eccentricity, which respectively correspond to three frequency components. The results further show that net force/torque can be classified into three typical cases: UMF is suppressed and CT is excited, UMF excited and CT suppressed, and UMF and CT both suppressed, and consequently possible vibrations include three unique groups: rotational modes, translational modes, and balanced modes. The conclusion that combinations with the greatest common divisor (GCD) greater than unity can avoid UMF is mathematically verified, and at the same time lower CT harmonics are preliminarily addressed by the typical excitations. The above findings can create simple guidelines for the suppression of certain UMF and/or CT by using suitable combinations, which in turn can present approach to yield a more desirable response in high performance applications. The superposition effect and predicted relationship are verified by the transient magnetic Finite Element method. Since this work is motivated by symmetries, comparisons are made in order to give further insight into the inner force and vibration behaviors of general rotary power-transmission systems.

  3. Stimulation of titanium implant osseointegration through high-frequency vibration loading is enhanced when applied at high acceleration.

    PubMed

    Ogawa, Toru; Vandamme, Katleen; Zhang, Xiaolei; Naert, Ignace; Possemiers, Tine; Chaudhari, Amol; Sasaki, Keiichi; Duyck, Joke

    2014-11-01

    Low-magnitude high-frequency loading, applied by means of whole body vibration (WBV), affects the bone. Deconstructing a WBV loading stimulus into its constituent elements and investigating the effects of frequency and acceleration individually on bone tissue kinetics around titanium implants were aimed for in this study. A titanium implant was inserted in the tibia of 120 rats. The rats were divided into 1 control group (no loading) and 5 test groups with low (L), medium (M) or high (H) frequency ranges and accelerations [12-30 Hz at 0.3×g (F(L)A(H)); 70-90 Hz at 0.075×g (F(M)A(M)); 70-90 Hz at 0.3×g (F(M)A(H)); 130-150 Hz at 0.043×g (F(H)A(L)); 130-150 Hz at 0.3×g (F H A H)]. WBV was applied for 1 or 4 weeks. Implant osseointegration was evaluated by quantitative histology (bone-to-implant contact (BIC) and peri-implant bone formation (BV/TV)). A 2-way ANOVA (duration of experimental period; loading mode) with α = 0.05 was performed. BIC significantly increased over time and under load (p < 0.0001). The highest BICs were found for loading regimes at high acceleration with medium or high frequency (F(M)A(H) and F(H)A(H)), and significantly differing from F(L)A(H) and F(M)A(M) (p < 0.02 and p < 0.005 respectively). BV/TV significantly decreased over time (p < 0.0001). Loading led to a site-specific BV/TV increase (p < 0.001). The highest BV/TV responses were found for F(M)A(H) and F(H)A(H), significantly differing from F(M)A(M) (p < 0.005). The findings reveal the potential of high-frequency vibration loading to accelerate and enhance implant osseointegration, in particular when applied at high acceleration. Such mechanical signals hold great, though untapped, potential to be used as non-pharmacologic treatment for improving implant osseointegration in compromised bone.

  4. Stimulation of titanium implant osseointegration through high-frequency vibration loading is enhanced when applied at high acceleration.

    PubMed

    Ogawa, Toru; Vandamme, Katleen; Zhang, Xiaolei; Naert, Ignace; Possemiers, Tine; Chaudhari, Amol; Sasaki, Keiichi; Duyck, Joke

    2014-11-01

    Low-magnitude high-frequency loading, applied by means of whole body vibration (WBV), affects the bone. Deconstructing a WBV loading stimulus into its constituent elements and investigating the effects of frequency and acceleration individually on bone tissue kinetics around titanium implants were aimed for in this study. A titanium implant was inserted in the tibia of 120 rats. The rats were divided into 1 control group (no loading) and 5 test groups with low (L), medium (M) or high (H) frequency ranges and accelerations [12-30 Hz at 0.3×g (F(L)A(H)); 70-90 Hz at 0.075×g (F(M)A(M)); 70-90 Hz at 0.3×g (F(M)A(H)); 130-150 Hz at 0.043×g (F(H)A(L)); 130-150 Hz at 0.3×g (F H A H)]. WBV was applied for 1 or 4 weeks. Implant osseointegration was evaluated by quantitative histology (bone-to-implant contact (BIC) and peri-implant bone formation (BV/TV)). A 2-way ANOVA (duration of experimental period; loading mode) with α = 0.05 was performed. BIC significantly increased over time and under load (p < 0.0001). The highest BICs were found for loading regimes at high acceleration with medium or high frequency (F(M)A(H) and F(H)A(H)), and significantly differing from F(L)A(H) and F(M)A(M) (p < 0.02 and p < 0.005 respectively). BV/TV significantly decreased over time (p < 0.0001). Loading led to a site-specific BV/TV increase (p < 0.001). The highest BV/TV responses were found for F(M)A(H) and F(H)A(H), significantly differing from F(M)A(M) (p < 0.005). The findings reveal the potential of high-frequency vibration loading to accelerate and enhance implant osseointegration, in particular when applied at high acceleration. Such mechanical signals hold great, though untapped, potential to be used as non-pharmacologic treatment for improving implant osseointegration in compromised bone. PMID:25209971

  5. Elucidation of molecular structures at buried polymer interfaces and biological interfaces using sum frequency generation vibrational spectroscopy

    PubMed Central

    Zhang, Chi; Myers, John; Chen, Zhan

    2013-01-01

    Sum frequency generation (SFG) vibrational spectroscopy has been developed into an important technique to study surfaces and interfaces. It can probe buried interfaces in situ and provide molecular level structural information such as the presence of various chemical moieties, quantitative molecular functional group orientation, and time dependent kinetics or dynamics at such interfaces. This paper focuses on these three most important advantages of SFG and reviews some of the recent progress in SFG studies on interfaces related to polymer materials and biomolecules. The results discussed here demonstrate that SFG can provide important molecular structural information of buried interfaces in situ and in real time, which is difficult to obtain by other surface sensitive analytical techniques. PMID:23710244

  6. Probing surface and interfacial molecular structures of a rubbery adhesion promoter using sum frequency generation vibrational spectroscopy

    NASA Astrophysics Data System (ADS)

    Fang, Yong; Li, Bolin; Yu, Jincheng; Zhou, Jie; Xu, Xin; Shao, Wei; Lu, Xiaolin

    2013-09-01

    The molecular structures of an adhesion promoter, polybutadiene-modified epoxy (PBME) rubber at surfaces and buried interfaces with gold (Au) were studied using sum frequency generation (SFG) vibrational spectroscopy. The SFG spectra showed that the soft butadiene part of PBME can segregate to the surfaces and buried interfaces in two base formulations. This is consistent with its application as an adhesion promoter. For the first time, the orientation of the segregated vinyl methylene groups of PBME at the surface and buried interface was evaluated. We found that the vinyl methylene groups at the surface were highly tilted and twisted by quantitative analysis; while the vinyl methylene groups at the buried Au interface were highly tilted by qualitative estimation. Furthermore, this study confirms that the sandwiched-face-down experimental setup can be employed to study the buried interfaces. This could be developed into a standard way to probe the buried interfaces between the commercialized resins and metal substrates.

  7. Polarisation dependence of the squash mode in the extreme low frequency vibrational region of single walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Shen, Y.; Quirke, N.; Zerulla, D.

    2015-05-01

    There is considerable interest in the vibrational modes of carbon nanotubes as they can be used to determine interaction potentials. In particular, theory predicts the appearance of so called squash modes (SMs, with E2g symmetry representation) at very low frequencies. These SMs are expected to be extremely sensitive to environmental changes and thus ideal as nanoscale probes. Here, we report clear experimental evidence for the existence of SMs of ordered, dry, single walled carbon nanotube (SWNT) arrays with peaks as close as 18 cm-1 to the laser excitation. Furthermore, we confirm the theoretical predictions regarding the angular and polarisation dependent variations of the SM's intensity with respect to the excitation. Additionally, using both SM and radial breathing mode data, we unambiguously assign the chirality and diameter of the SWNTs in our sample.

  8. Reproducing Deep Tunneling Splittings, Resonances, and Quantum Frequencies in Vibrational Spectra From a Handful of Direct Ab Initio Semiclassical Trajectories.

    PubMed

    Conte, Riccardo; Aspuru-Guzik, Alán; Ceotto, Michele

    2013-10-17

    A time-dependent semiclassical approach for vibrational spectra calculations is shown to describe deep tunneling splittings, resonances, and quantum frequencies in multidimensional multiwell systems, by propagating a very limited number of classical trajectories. The approach is tested on ammonia by evolving eight trajectories on a full-dimensional PES. Quantum effects are reproduced, and results are in good agreement with time-independent quantum calculations. All the features are maintained when ab initio "on-the-fly" dynamics is adopted, thus demonstrating that precomputation of the PES can be avoided. The approach overcomes the typical scaling issues of quantum mechanical techniques without introducing any simplifications nor reductions of dimensionality of the problem. The proposed methodology is promising for further applications to systems of major complexity. PMID:26705583

  9. Vibrational frequency shifts as a probe of hydrogen bonds: thermal expansion and glass transition of myoglobin in mixed solvents.

    PubMed

    Demmel, F; Doster, W; Petry, W; Schulte, A

    1997-01-01

    The contribution of hydrogen bonds to protein-solvent interactions and their impact on structural flexibility and dynamics of myoglobin are discussed. The shift of vibrational peak frequencies with the temperature of myoglobin in sucrose/water and glycerol/water solutions is used to probe the expansion of the hydrogen bond network. We observe a characteristic change in the temperature slope of the O-H stretching frequency at the glass transition which correlates with the discontinuity of the thermal expansion coefficient. The temperature-difference spectra of the amide bands show the same tendency, indicating that stronger hydrogen bonding in the bulk affects the mainchain solvent interactions in parallel. However, the hydrogen bond strength decreases relative to the bulk solvent with increasing cosolvent concentration near the protein surface, which suggests preferential hydration. Weaker and/or fewer hydrogen bonds are observed at low degrees of hydration. The central O-H stretching frequency of protein hydration water is red-shifted by 40 cm-1 relative to the bulk. The shift increases towards lower temperatures, consistent with contraction and increasing strength of the protein-water bonds. The temperature slope shows a discontinuity near 180 K. The contraction of the network has reached a critical limit which leads to frozen-in structures. This effect may represent the molecular mechanism underlying the dynamic transition observed for the mean square displacements of the protein atoms and the heme iron of myoglobin. PMID:9378100

  10. Investigation of polyvinylidene fluoride (PVDF) films in identifying high-frequency vibration modes of flexible plates.

    PubMed

    Chuang, Kuo-Chih; Liou, Hong-Cin; Ma, Chien-Ching

    2014-06-01

    Compared with piezoelectric ceramics such as lead zirconate titanate (PZT) ceramics, the low density and high compliance of the PVDF films make them a more suitable choice in modal testing, especially for detecting high-frequency modes in flexible or inflatable structures. In this work, dynamic sensing performances of PVDF films for flexible structures in modal testing are examined, with considerations including the repeatability of the impact source, the accuracy of the sensing responses, and the influences of the nodal lines on the frequency spectra of the transient responses. Two flexible plates with different boundary conditions and thickness are considered. Experimental results, compared with FEM computations or theoretical predictions, demonstrate the excellent dynamic sensing performance of the PVDF film in modal testing applications, especially for identification of high-frequency modes on flexible structures. PMID:24859669

  11. Spatial hearing in Cope’s gray treefrog: II. Frequency-dependent directionality in the amplitude and phase of tympanum vibrations

    PubMed Central

    Lee, Norman; Schrode, Katrina M.; Johns, Anastasia R.; Christensen-Dalsgaard, Jakob; Bee, Mark A.

    2014-01-01

    Anuran ears function as pressure difference receivers, and the amplitude and phase of tympanum vibrations are inherently directional, varying with sound incident angle. We quantified the nature of this directionality for Cope’s gray treefrog, Hyla chrysoscelis. We presented subjects with pure tones, advertisement calls, and frequency-modulated sweeps to examine the influence of frequency, signal level, lung inflation, and sex on ear directionality. Interaural differences in the amplitude of tympanum vibrations were 1–4 dB greater than sound pressure differences adjacent to the two tympana, while interaural differences in the phase of tympanum vibration were similar to or smaller than those in sound phase. Directionality in the amplitude and phase of tympanum vibration were highly dependent on sound frequency, and directionality in amplitude varied slightly with signal level. Directionality in the amplitude and phase of tone- and call-evoked responses did not differ between sexes. Lung inflation strongly affected tympanum directionality over a narrow frequency range that, in females, included call frequencies. This study provides a foundation for further work on the biomechanics and neural mechanisms of spatial hearing in H. chrysoscelis, and lends valuable perspective to behavioral studies on the use of spatial information by this species and other frogs. PMID:24504183

  12. Low-frequency, low-magnitude vibrations (LFLM) enhances chondrogenic differentiation potential of human adipose derived mesenchymal stromal stem cells (hASCs)

    PubMed Central

    Lewandowski, Daniel; Tomaszewski, Krzysztof A.; Henry, Brandon M.; Golec, Edward B.; Marędziak, Monika

    2016-01-01

    The aim of this study was to evaluate if low-frequency, low-magnitude vibrations (LFLM) could enhance chondrogenic differentiation potential of human adipose derived mesenchymal stem cells (hASCs) with simultaneous inhibition of their adipogenic properties for biomedical purposes. We developed a prototype device that induces low-magnitude (0.3 g) low-frequency vibrations with the following frequencies: 25, 35 and 45 Hz. Afterwards, we used human adipose derived mesenchymal stem cell (hASCS), to investigate their cellular response to the mechanical signals. We have also evaluated hASCs morphological and proliferative activity changes in response to each frequency. Induction of chondrogenesis in hASCs, under the influence of a 35 Hz signal leads to most effective and stable cartilaginous tissue formation through highest secretion of Bone Morphogenetic Protein 2 (BMP-2), and Collagen type II, with low concentration of Collagen type I. These results correlated well with appropriate gene expression level. Simultaneously, we observed significant up-regulation of α3, α4, β1 and β3 integrins in chondroblast progenitor cells treated with 35 Hz vibrations, as well as Sox-9. Interestingly, we noticed that application of 35 Hz frequencies significantly inhibited adipogenesis of hASCs. The obtained results suggest that application of LFLM vibrations together with stem cell therapy might be a promising tool in cartilage regeneration. PMID:26966645

  13. Low-frequency, low-magnitude vibrations (LFLM) enhances chondrogenic differentiation potential of human adipose derived mesenchymal stromal stem cells (hASCs).

    PubMed

    Marycz, Krzysztof; Lewandowski, Daniel; Tomaszewski, Krzysztof A; Henry, Brandon M; Golec, Edward B; Marędziak, Monika

    2016-01-01

    The aim of this study was to evaluate if low-frequency, low-magnitude vibrations (LFLM) could enhance chondrogenic differentiation potential of human adipose derived mesenchymal stem cells (hASCs) with simultaneous inhibition of their adipogenic properties for biomedical purposes. We developed a prototype device that induces low-magnitude (0.3 g) low-frequency vibrations with the following frequencies: 25, 35 and 45 Hz. Afterwards, we used human adipose derived mesenchymal stem cell (hASCS), to investigate their cellular response to the mechanical signals. We have also evaluated hASCs morphological and proliferative activity changes in response to each frequency. Induction of chondrogenesis in hASCs, under the influence of a 35 Hz signal leads to most effective and stable cartilaginous tissue formation through highest secretion of Bone Morphogenetic Protein 2 (BMP-2), and Collagen type II, with low concentration of Collagen type I. These results correlated well with appropriate gene expression level. Simultaneously, we observed significant up-regulation of α3, α4, β1 and β3 integrins in chondroblast progenitor cells treated with 35 Hz vibrations, as well as Sox-9. Interestingly, we noticed that application of 35 Hz frequencies significantly inhibited adipogenesis of hASCs. The obtained results suggest that application of LFLM vibrations together with stem cell therapy might be a promising tool in cartilage regeneration. PMID:26966645

  14. Good Vibrations: Cross-Frequency Coupling in the Human Nucleus Accumbens during Reward Processing

    ERIC Educational Resources Information Center

    Cohen, Michael X.; Axmacher, Nikolai; Lenartz, Doris; Elger, Christian E.; Sturm, Volker; Schlaepfer, Thomas E.

    2009-01-01

    The nucleus accumbens is critical for reward-guided learning and decision-making. It is thought to "gate" the flow of a diverse range of information (e.g., rewarding, aversive, and novel events) from limbic afferents to basal ganglia outputs. Gating and information encoding may be achieved via cross-frequency coupling, in which bursts of…

  15. Smart actuator stiffness and switching frequency in suppression of vibration of a cutting tool

    NASA Astrophysics Data System (ADS)

    Rashid, Maki K.

    2004-06-01

    Techniques for suppression of vibration in cutting tools can save old machines and enhance design flexibility in new manufacturing systems. Structural stiffness interaction, with the use of smart materials, in an intelligent toolpost is investigated using the finite element method. The results proved the limited use of lumped modeling in driving conclusions and developing a toolpost system for dynamic response control. A transient solution is obtained for the toolpost response in which a smart material actuator is excited using pulse width modulation (PWM) for voltage generation to counteract the radial disturbing cutting force. Calculations showed that error elimination and transient response control require a minimum number of PWM cycles in each force period. Time delay between the actuation force and voltage has an adverse effect on error elimination, if it exceeds a certain limit. Increasing damping within a reasonable range might not eliminate the transient response originated by the voltage switching of the smart material actuator. The estimated static voltage in error elimination cannot necessarily be used in dynamic switching. The tool bit to actuator stiffness and tool carrier (holder) to actuator stiffness ratios are both preferred to be above ten when space and weight limitations do not exist.

  16. Intramolecular interactions, isomerization and vibrational frequencies of two paracetamol analogues: A spectroscopic and a computational approach

    NASA Astrophysics Data System (ADS)

    Viana, Rommel B.; Ribeiro, Gabriela L. O.; Santos, Sinara F. F.; Quintero, David E.; Viana, Anderson B.; da Silva, Albérico B. F.; Moreno-Fuquen, Rodolfo

    2016-06-01

    The aim of this investigation was to determine the molecular properties and provide an interpretation of the vibrational mode couplings of these two paracetamol analogues: 2-bromo-2-methyl-N-(4-nitrophenyl)-propanamide and 2-bromo-2-methyl-N-p-tolyl-propanamide. E/Z isomers, keto/enol unimolecular rearrangement and prediction of the transition state structures in each mechanism were also assessed using the Density Functional Theory (DFT). The DFT estimates a high energy gap between E and Z isomers (9-11 kcal·mol- 1), with barrier heights ranging from 16 to 19 kcal·mol- 1. In contrast, the barrier energies on the keto/enol isomerization are almost 10 kcal·mol- 1 higher than those estimated for the E/Z rearrangement. The kinetic rate constant was also determined for each reaction mechanism. Natural bond orbital analysis and the quantum theory of atoms in molecules were used to interpret the intramolecular hydrogen bonds and to understand the most important interactions that govern the stabilization of each isomer. Furthermore, an analysis of the atomic charge distribution using different population methodologies was also performed.

  17. Intramolecular interactions, isomerization and vibrational frequencies of two paracetamol analogues: A spectroscopic and a computational approach.

    PubMed

    Viana, Rommel B; Ribeiro, Gabriela L O; Santos, Sinara F F; Quintero, David E; Viana, Anderson B; da Silva, Albérico B F; Moreno-Fuquen, Rodolfo

    2016-06-01

    The aim of this investigation was to determine the molecular properties and provide an interpretation of the vibrational mode couplings of these two paracetamol analogues: 2-bromo-2-methyl-N-(4-nitrophenyl)-propanamide and 2-bromo-2-methyl-N-p-tolyl-propanamide. E/Z isomers, keto/enol unimolecular rearrangement and prediction of the transition state structures in each mechanism were also assessed using the Density Functional Theory (DFT). The DFT estimates a high energy gap between E and Z isomers (9-11 kcal·mol(-1)), with barrier heights ranging from 16 to 19 kcal·mol(-1). In contrast, the barrier energies on the keto/enol isomerization are almost 10 kcal·mol(-1) higher than those estimated for the E/Z rearrangement. The kinetic rate constant was also determined for each reaction mechanism. Natural bond orbital analysis and the quantum theory of atoms in molecules were used to interpret the intramolecular hydrogen bonds and to understand the most important interactions that govern the stabilization of each isomer. Furthermore, an analysis of the atomic charge distribution using different population methodologies was also performed.

  18. Analysis of the dominant vibration frequencies of rail bridges for structure-borne noise using a power flow method

    NASA Astrophysics Data System (ADS)

    Li, Q.; Wu, D. J.

    2013-09-01

    The use of concrete bridges in urban rail transit systems has raised many concerns regarding low-frequency (20-200 Hz) structure-borne noise due to the vibration of bridges when subjected to moving trains. Understanding the mechanism that determines the dominant frequencies of bridge vibrations is essential for both vibration and noise reduction. This paper presents a general procedure based on the force method to obtain the power flows within a coupled vehicle-track-bridge system, the point mobility of the system and the dynamic interaction forces connecting various components. The general coupling system consists of multi-rigid-bodies for the vehicles, infinite Euler beams representing the rails, two-dimensional or three-dimensional elements of the concrete bridges, and spring-dashpot pairs to model the wheel-rail contacts, the vehicle suspensions, the rail pads and the bridge bearings. The dynamic interaction of the coupled system is solved in the frequency domain by assuming the combined wheel-rail roughness moves forward relative to the stationary vehicles. The proposed procedure is first applied to a rail on discrete supports and then to a real urban rail transit U-shaped concrete bridge. The computed results show that the wheel-rail contact forces, the power flows to the rail/bridge subsystem and the accelerations of the bridge are primarily dominated by the contents around the natural frequency of a single wheel adhered to the elastically supported rail. If the ath node of the mth spring-dashpot pair and the bth node of the nth spring-dashpot pair are connected to the same rigid body, then δmnab(ω) can be expressed as δmnab(ω)=-{(}/{Mlω}, where Ml is the mass of the lth rigid body. If the ath node of the mth spring-dashpot pair and the bth node of the nth spring-dashpot pair are connected to the same infinite rail, δmnab(ω) can be expressed as [8] δmnab(ω)=-j{((e-je)}/{4EIk}, where xm and xn are the x-coordinates of the mth and nth spring

  19. Ab initio calculations of vibrational frequencies and infrared intensities for global warning potential of CFC substitutes. CF{sub 3}CH{sub 2}F (HFC-134a)

    SciTech Connect

    Papasavva, S.; Tai, S.; Esslinger, A.; Illinger, K.H.; Kenny, J.E.

    1995-03-16

    We have investigated the feasibility of using ab initio molecular orbital methods for predicting the global warming potential of the proposed chlorofluorocarbon (CFC) substitute CF{sub 3}CH{sub 2}F, HFC-134a. Various levels of theory and basis sets were used to optimize geometry and calculate harmonic vibrational frequencies and infrared intensities for the molecule using the GAUSSIAN 92 software package. In attempting to assess the quality of the computations, we found it necessary to reconsider the vibrational assignments available in the literature. On the basis of the current assignment, we find that for the highest level calculation, MP2/6-31G{sup **}, the calculated harmonic frequencies agree extremely well with the experimentally observed ones at frequencies below 800 cm{sup {minus}1}, with a systematic error toward higher calculated frequencies becoming apparent above 800 cm{sup {minus}1}. At lower levels of theory, the systematic error is apparent at all frequencies. The regularity of the deviation between calculated and observed frequencies makes ab initio calculations of vibrational frequencies much more useful than semiempirical calculations, which tend to show random deviations, as demonstrated with a PM3-UHF calculation in this work. The calculated absolute intensities are in good agreement with the limited experimental measurements previously reported. 23 refs., 3 figs., 5 tabs.

  20. Matrix effect on vibrational frequencies: experiments and simulations for HCl and HNgCl (Ng = Kr and Xe).

    PubMed

    Kalinowski, Jaroslaw; Gerber, R Benny; Räsänen, Markku; Lignell, Antti; Khriachtchev, Leonid

    2014-03-01

    We study the environmental effect on molecules embedded in noble-gas (Ng) matrices. The experimental data on HXeCl and HKrCl in Ng matrices is enriched. As a result, the H-Xe stretching bands of HXeCl are now known in four Ng matrices (Ne, Ar, Kr, and Xe), and HKrCl is now known in Ar and Kr matrices. The order of the H-Xe stretching frequencies of HXeCl in different matrices is ν(Ne) < ν(Xe) < ν(Kr) < ν(Ar), which is a non-monotonous function of the dielectric constant, in contrast to the "classical" order observed for HCl: ν(Xe) < ν(Kr) < ν(Ar) < ν(Ne). The order of the H-Kr stretching frequencies of HKrCl is consistently ν(Kr) < ν(Ar). These matrix effects are analyzed theoretically by using a number of quantum chemical methods. The calculations on these molecules (HCl, HXeCl, and HKrCl) embedded in single Ng(') layer cages lead to very satisfactory results with respect to the relative matrix shifts in the case of the MP4(SDQ) method whereas the B3LYP-D and MP2 methods fail to fully reproduce these experimental results. The obtained order of frequencies is discussed in terms of the size available for the Ng hydrides in the cages, probably leading to different stresses on the embedded molecule. Taking into account vibrational anharmonicity produces a good agreement of the MP4(SDQ) frequencies of HCl and HXeCl with the experimental values in different matrices. This work also highlights a number of open questions in the field.

  1. Matrix effect on vibrational frequencies: Experiments and simulations for HCl and HNgCl (Ng = Kr and Xe)

    SciTech Connect

    Kalinowski, Jaroslaw; Räsänen, Markku; Lignell, Antti; Khriachtchev, Leonid; Gerber, R. Benny

    2014-03-07

    We study the environmental effect on molecules embedded in noble-gas (Ng) matrices. The experimental data on HXeCl and HKrCl in Ng matrices is enriched. As a result, the H−Xe stretching bands of HXeCl are now known in four Ng matrices (Ne, Ar, Kr, and Xe), and HKrCl is now known in Ar and Kr matrices. The order of the H−Xe stretching frequencies of HXeCl in different matrices is ν(Ne) < ν(Xe) < ν(Kr) < ν(Ar), which is a non-monotonous function of the dielectric constant, in contrast to the “classical” order observed for HCl: ν(Xe) < ν(Kr) < ν(Ar) < ν(Ne). The order of the H−Kr stretching frequencies of HKrCl is consistently ν(Kr) < ν(Ar). These matrix effects are analyzed theoretically by using a number of quantum chemical methods. The calculations on these molecules (HCl, HXeCl, and HKrCl) embedded in single Ng{sup ′} layer cages lead to very satisfactory results with respect to the relative matrix shifts in the case of the MP4(SDQ) method whereas the B3LYP-D and MP2 methods fail to fully reproduce these experimental results. The obtained order of frequencies is discussed in terms of the size available for the Ng hydrides in the cages, probably leading to different stresses on the embedded molecule. Taking into account vibrational anharmonicity produces a good agreement of the MP4(SDQ) frequencies of HCl and HXeCl with the experimental values in different matrices. This work also highlights a number of open questions in the field.

  2. A performance-enhanced energy harvester for low frequency vibration utilizing a corrugated cantilevered beam

    NASA Astrophysics Data System (ADS)

    Kim, In-Ho; Jin, SeungSeop; Jang, Seon-Jun; Jung, Hyung-Jo

    2014-03-01

    This note proposes a performance-enhanced piezoelectric energy harvester by replacing a conventional flat cantilevered beam with a corrugated beam. It consists of a proof mass and a sinusoidally or trapezoidally corrugated cantilevered beam covered by a polyvinylidene fluoride (PVDF) film. Compared to the conventional energy harvester of the same size, it has a more flexible bending stiffness and a larger bonding area of the PVDF layer, so higher output voltage from the device can be expected. In order to investigate the characteristics of the proposed energy harvester, analytical developments and numerical simulations on its natural frequency and tip displacement are carried out. Shaking table tests are also conducted to verify the performance of the proposed device. It is clearly shown from the tests that the proposed energy harvester not only has a lower natural frequency than an equivalent sized standard energy harvester, but also generates much higher output voltage than the standard one.

  3. Vibrational sum frequency generation (SFG) spectroscopic study of crystalline cellulose in biomass

    NASA Astrophysics Data System (ADS)

    Kim, Seong H.; Lee, Christopher M.; Kafle, Kabindra; Park, Yong Bum; Xi, Xiaoning

    2013-09-01

    The noncentrosymmetry requirement of sum frequency generation (SFG) spectroscopy allows selective detection of crystalline cellulose in plant cell walls and lignocellulose biomass without spectral interferences from hemicelluloses and lignin. In addition, the phase synchronization requirement of the SFG process allows noninvasive investigation of spatial arrangement of crystalline cellulose microfibrils in the sample. This paper reviews how these principles are applied to reveal structural information of crystalline cellulose in plant cell walls and biomass.

  4. Low Frequency Vibration Characteristics of the Space Acceleration Measurement System 2 Tape Drive Assembly

    NASA Technical Reports Server (NTRS)

    Javeed, Mehzad; Russell, James W.

    1996-01-01

    This report summarizes results of force and moment measurements of the Space Acceleration Measurement System 2 (SAMS 2) Tape Drive Assembly (TDA) over the frequency range from 0.35 Hz to 256 Hz for steady state operations including write, read, rewind, and fast forward. Time domain force results are presented for transient TDA operations that include software eject, manual eject, and manual load. Three different mounting configurations were employed for attaching the inner box with the tape drive unit to the outer box. Two configurations employed grommet sets with spring rates of 42 and 62 pounds per inch respectively. The third configuration employed a set of metallic washers. For all four steady state operations the largest average forces were on the Y axis with the metallic washers and were less than 0.005 pounds. The largest average moments were on the X axes with the washers and were less than 0.030 pound inches. At the third octave centerband frequency of 31.5 Hz, the 42 pound per inch grommets showed the greatest forces and moments for read and write operations. At the third octave centerband frequency of 49.6 Hz, the 62 pound per inch grommets showed the greatest forces and moments for rewind operation. Transient operation forces ranged from 0.75 pounds for the software eject to greater than 1 pound for manual load and eject.

  5. Low-frequency two-dimensional resonators for vibrational micro energy harvesting

    NASA Astrophysics Data System (ADS)

    Bartsch, U.; Gaspar, J.; Paul, O.

    2010-03-01

    The fabrication, characterization and theoretical analysis of a novel two-dimensional silicon resonator with threefold rotational symmetry are described. The resonator consists of a 4 mm wide disk-shaped seismic mass having the full-wafer thickness of 525 µm and suspended by a system of concentric circular springs. The device is structured using two-sided deep reactive-ion etching of silicon. With its current spring thickness and height, the device has two closely spaced resonance frequencies at 370.5 and 373.9 Hz and a quality factor of 1800 at ambient pressure. The spring height and thus the resonance frequency of the device are easily tuned by simple adjustment of a single etch duration in the entire fabrication process. The dynamic response of the structure is modeled under the two assumptions that silicon is elastically (i) isotropic and (ii) anisotropic. In comparison with the isotropic model, the elastic anisotropy leads to a predicted mode splitting by 6.2 Hz, with oscillation directions aligned with the cubic crystal axes. Even small geometrical imperfections are found to significantly rotate the eigenmodes and to further modulate their frequency splitting. Experimental and numerical results corroborate these conclusions. Overall the present resonator design has the potential for a higher energy harvesting efficiency than a combination of two separate one-dimensional oscillators.

  6. Low-frequency vibrational modes of DL-homocysteic acid and related compounds

    NASA Astrophysics Data System (ADS)

    Yang, Limin; Zhao, Guozhong; Li, Weihong; Liu, Yufeng; Shi, Xiaoxi; Jia, Xinfeng; Zhao, Kui; Lu, Xiangyang; Xu, Yizhuang; Xie, Datao; Wu, Jinguang; Chen, Jia'er

    2009-09-01

    In this paper several polycrystalline molecules with sulfonate groups and some of their metal complexes, including DL-homocysteic acid (DLH) and its Sr- and Cu-complexes, pyridine-3-sulphonic acid and its Co- and Ni-complexes, sulfanilic acid and L-cysteic acid were investigated using THz time-domain methods at room temperature. The results of THz absorption spectra show that the molecules have characteristic bands in the region of 0.2-2.7 THz (6-90 cm -1). THz technique can be used to distinguish different molecules with sulfonate groups and to determine the bonding of metal ions and the changes of hydrogen bond networks. In the THz region DLH has three bands: 1.61, 1.93 and 2.02 THz; and 0.85, 1.23 and 1.73 THz for Sr-DLH complex, 1.94 THz for Cu-DLH complex, respectively. The absorption bands of pyridine-3-sulphonic acid are located at 0.81, 1.66 and 2.34 THz; the bands at 0.96, 1.70 and 2.38 THz for its Co-complex, 0.76, 1.26 and 1.87 THz for its Ni-complex. Sulphanilic acid has three bands: 0.97, 1.46 and 2.05 THz; and the absorption bands of L-cysteic acid are at 0.82, 1.62, 1.87 and 2.07 THz, respectively. The THz absorption spectra after complexation are different from the ligands, which indicate the bonding of metal ions and the changes of hydrogen bond networks. M-O and other vibrations appear in the FIR region for those metal-ligand complexes. The bands in the THz region were assigned to the rocking, torsion, rotation, wagging and other modes of different groups in the molecules. Preliminary assignments of the bands were carried out using Gaussian program calculation.

  7. Crack modelling and detection in Timoshenko FGM beam under transverse vibration using frequency contour and response surface model with GA

    NASA Astrophysics Data System (ADS)

    Banerjee, Amit; Panigrahi, Brajesh; Pohit, G.

    2016-04-01

    In the present work, dynamic response of cracked Timoshenko beam with functionally graded material properties are obtained by a numerical technique using Ritz approximation. In order to verify the applicability and performance of the formulation, comparisons of the present numerical method with three-dimensional FEM models are made. Crack is assumed to be transverse and open throughout the vibration cycle. Two different crack detection techniques have been proposed. Results obtained by the numerical technique are used in both of the crack detection techniques. In the first technique, the frequency contours with respect to crack location and size are plotted and the intersection of contours of different modes helps in the prediction of crack location and size. In the second technique, crack is modelled using response surface methodology (RSM). The sum of the squared errors between the numerical and RSM regression model natural frequencies is used as the objective function. This objective function is minimised using genetic algorithm optimisation technique. Both the crack detection techniques and the numerical analysis have shown good agreement with each other.

  8. A Narrow Amide I Vibrational Band Observed by Sum Frequency Generation Spectroscopy Reveals Highly Ordered Structures of a Biofilm Protein at the Air/Water Interface†

    PubMed Central

    Wang, Zhuguang; Morales-Acosta, M. Daniela; Li, Shanghao; Liu, Wei; Kanai, Tapan; Liu, Yuting; Chen, Ya-Na; Walker, Frederick J.; Ahn, Charles H.; Leblanc, Roger M.

    2016-01-01

    We characterized BslA, a bacterial biofilm protein, at the air/water interface using vibrational sum frequency generation spectroscopy and observed one of the sharpest amide I band ever reported. Combining methods of surface pressure measurements, thin film X-ray reflectivity, and atomic force microscopy, we showed extremely ordered BslA at the interface. PMID:26779572

  9. Frequency distribution of the amide-I vibration sorted by residues in Amyloid fibrils revealed by 2D-IR measurements and simulations

    PubMed Central

    Falvo, Cyril; Zhuang, Wei; Kim, Yung Sam; Axelsen, Paul H.; Hochstrasser, Robin M.; Mukamel, Shaul

    2012-01-01

    The infrared optical response of Amyloid Fibrils Aβ1–40 is investigated. Simulations of two models corresponding to different protonation states are compared with experiment. The simulations reveal that vibrational frequency distributions inside the fibrils are dominated by sidechain fluctuations. We further confirm earlier suggestions based on 2D-IR measurements that water molecules can be trapped inside the fibrils. PMID:22338639

  10. On the calculation of the vibrational frequencies of C6H4

    NASA Astrophysics Data System (ADS)

    Bauschlicher, Charles W.; Ricca, Alessandra

    2013-04-01

    DFT and CCSD(T) frequencies are compared with experiment for ortho-benzyne (C6H4). Four bands are found to be in disagreement with experiment at the DFT level. Surprisingly the CCSD(T) method only brings the triple bond stretch into agreement with experiment, but leaves a sizable difference with experiment for the other three bands. The results for three isotopologues suggests that all of the differences cannot be attributed to resonances. Additional experimental work on ortho-benzyne appears warranted.

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

    PubMed

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

    2016-01-21

    In this report, we show that the ability to measure the sub-1 cm(-1) resolution phase-resolved and intensity high-resolution broadband sum frequency generation vibrational spectra of the -CN stretch vibration of the Langmuir-Blodgett (LB) monolayer of the 4-n-octyl-4'-cyanobiphenyl (8CB) on the z-cut α-quartz surface allows the direct comparison and understanding of the homogeneous and inhomogeneous broadenings in the imaginary and intensity SFG vibrational spectral line shapes in detail. The difference of the full width at half maximum (FWHM) of the imaginary and intensity sum-frequency generation vibrational spectroscopy spectra of the same vibrational mode is the signature of the Voigt line shape and it measures the relative contribution to the overall line shape from the homogeneous and inhomogeneous broadenings in SFG vibrational spectra. From the phase-resolved and intensity spectra, we found that the FWHM of the 2238.00 ± 0.02 cm(-1) peak in the phase-resolved imaginary and intensity spectra is 19.2 ± 0.2 cm(-1) and 21.6 ± 0.4 cm(-1), respectively, for the -CN group of the 8CB LB monolayer on the z-cut α-quartz crystal surface. The FWHM width difference of 2.4 cm(-1) agrees quantitatively with a Voigt line shape with a homogeneous broadening half width of Γ = 5.29 ± 0.08 cm(-1) and an inhomogeneous standard derivation width Δω = 5.42 ± 0.07 cm(-1). These results shed new lights on the understanding and interpretation of the line shapes of both the phase-resolved and the intensity SFG vibrational spectra, as well as other incoherent and coherent spectroscopic techniques in general. PMID:26801040

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

    NASA Astrophysics Data System (ADS)

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

    2016-01-01

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

  13. Time-frequency analysis of railway bridge response in forced vibration

    NASA Astrophysics Data System (ADS)

    Cantero, Daniel; Ülker-Kaustell, Mahir; Karoumi, Raid

    2016-08-01

    This paper suggests the use of the Continuous Wavelet Transform in combination with the Modified Littlewood-Paley basis to analyse bridge responses exited by traversing trains. The analysis provides an energy distribution map in the time-frequency domain that offers a better resolution compared to previous published studies. This is demonstrated with recorded responses of the Skidträsk Bridge, a 36 m long composite bridge located in Sweden. It is shown to be particularly useful to understand the evolution of the energy content during a vehicle crossing event. With this information it is possible to distinguish the effect of several of the governing factors involved in the dynamic response including vehicle's speed and axle configuration as well as non-linear behaviour of the structure.

  14. Orientation determination of interfacial bent α-helical structures using Sum Frequency Generation vibrational spectroscopy

    NASA Astrophysics Data System (ADS)

    Nguyen, Khoi Tan

    2015-02-01

    Sum Frequency Generation (SFG) has been shown to be a powerful and versatile technique in studies of proteins/peptides at surfaces and interfaces. Recently SFG was successfully applied in studies of interfacial macro-molecules with increasing size and complexity. In this report we continued to employ bond additivity model and group theory to demonstrate the importance of both the inter-helical tilt angle and the lengths of the helical segments assembling the structures being studies. Specifically, a newly improved SFG data analysis of multiple α-helical structures on melittin was used to interpret the SFG experimental observation and also verified the findings with the recent insights brought by other spectroscopic techniques.

  15. Evaluation of analysis techniques for low frequency interior noise and vibration of commercial aircraft

    NASA Technical Reports Server (NTRS)

    Landmann, A. E.; Tillema, H. F.; Marshall, S. E.

    1989-01-01

    The application of selected analysis techniques to low frequency cabin noise associated with advanced propeller engine installations is evaluated. Three design analysis techniques were chosen for evaluation including finite element analysis, statistical energy analysis (SEA), and a power flow method using element of SEA (computer program Propeller Aircraft Interior Noise). An overview of the three procedures is provided. Data from tests of a 727 airplane (modified to accept a propeller engine) were used to compare with predictions. Comparisons of predicted and measured levels at the end of the first year's effort showed reasonable agreement leading to the conclusion that each technique had value for propeller engine noise predictions on large commercial transports. However, variations in agreement were large enough to remain cautious and to lead to recommendations for further work with each technique. Assessment of the second year's results leads to the conclusion that the selected techniques can accurately predict trends and can be useful to a designer, but that absolute level predictions remain unreliable due to complexity of the aircraft structure and low modal densities.

  16. Multimodal Broadband Vibrational Sum Frequency Generation (MM-BB-V-SFG) Spectrometer and Microscope.

    PubMed

    Lee, Christopher M; Kafle, Kabindra; Huang, Shixin; Kim, Seong H

    2016-01-14

    A broadband sum frequency generation (BB-SFG) spectrometer with multimodal (MM) capabilities was constructed, which could be routinely reconfigured for tabletop experiments in reflection, transmission, and total internal reflection (TIR) geometries, as well as microscopic imaging. The system was constructed using a Ti:sapphire amplifier (800 nm, pulse width = 85 fs, repetition rate = 2 kHz), an optical parameter amplification (OPA) system for production of broadband IR pulses tunable between 1000 and 4000 cm(-1), and two Fabry-Pérot etalons arranged in series for production of narrowband 800 nm pulses. The key feature allowing the MM operation was the nearly collinear alignment of the visible (fixed, 800 nm) and infrared (tunable, 1000-4000 cm(-1)) pulses which were spatially separated. Physical insights discussed in this paper include the comparison of spectral bandwidth produced with 40 and 85 fs pump beams, the improvement of spectral resolution using etalons, the SFG probe volume in bulk analysis, the normalization of SFG signals, the stitching of multiple spectral segments, and the operation in different modes for air/liquid and adsorbate/solid interfaces, bulk samples, as well as spectral imaging combined with principle component analysis (PCA). The SFG spectral features obtained with the MM-BB-SFG system were compared with those obtained with picosecond-scanning-SFG system and high-resolution BB-SFG system (HR-BB-SFG) for dimethyl sulfoxide, α-pinene, and various samples containing cellulose (purified commercial products, Cladophora cell wall, cotton and flax fibers, and onion epidermis cell wall). PMID:26718642

  17. Towards more accurate numerical modeling of impedance based high frequency harmonic vibration

    NASA Astrophysics Data System (ADS)

    Lim, Yee Yan; Kiong Soh, Chee

    2014-03-01

    The application of smart materials in various fields of engineering has recently become increasingly popular. For instance, the high frequency based electromechanical impedance (EMI) technique employing smart piezoelectric materials is found to be versatile in structural health monitoring (SHM). Thus far, considerable efforts have been made to study and improve the technique. Various theoretical models of the EMI technique have been proposed in an attempt to better understand its behavior. So far, the three-dimensional (3D) coupled field finite element (FE) model has proved to be the most accurate. However, large discrepancies between the results of the FE model and experimental tests, especially in terms of the slope and magnitude of the admittance signatures, continue to exist and are yet to be resolved. This paper presents a series of parametric studies using the 3D coupled field finite element method (FEM) on all properties of materials involved in the lead zirconate titanate (PZT) structure interaction of the EMI technique, to investigate their effect on the admittance signatures acquired. FE model updating is then performed by adjusting the parameters to match the experimental results. One of the main reasons for the lower accuracy, especially in terms of magnitude and slope, of previous FE models is the difficulty in determining the damping related coefficients and the stiffness of the bonding layer. In this study, using the hysteretic damping model in place of Rayleigh damping, which is used by most researchers in this field, and updated bonding stiffness, an improved and more accurate FE model is achieved. The results of this paper are expected to be useful for future study of the subject area in terms of research and application, such as modeling, design and optimization.

  18. Vibrational spectroscopy [FTIR and FTRaman] investigation, computed vibrational frequency analysis and IR intensity and Raman activity peak resemblance analysis on 4-chloro 2-methylaniline using HF and DFT [LSDA, B3LYP and B3PW91] calculations

    NASA Astrophysics Data System (ADS)

    Ramalingam, S.; Periandy, S.

    2011-03-01

    In the present study, the FT-IR and FT-Raman spectra of 4-chloro-2-methylaniline (4CH2MA) have been recorded in the range of 4000-100 cm -1. The fundamental modes of vibrational frequencies of 4CH2MA are assigned. All the geometrical parameters have been calculated by HF and DFT (LSDA, B3LYP and B3PW91) methods with 6-31G (d, p) and 6-311G (d, p) basis sets. Optimized geometries of the molecule have been interpreted and compared with the reported experimental values for aniline and some substituted aniline. The harmonic and anharmonic vibrational wavenumbers, IR intensities and Raman activities are calculated at the same theory levels used in geometry optimization. The calculated frequencies are scaled and compared with experimental values. The scaled vibrational frequencies at LSDA/B3LYP/6-311G (d, p) seem to coincide with the experimentally observed values with acceptable deviations. The impact of substitutions on the benzene structure is investigated. The molecular interactions between the substitutions (Cl, CH 3 and NH 2) are also analyzed.

  19. Low frequency vibrational spectra, barrier to internal rotation, and RHF/STO-3G * ab initio calculations of 3-bromopropene

    NASA Astrophysics Data System (ADS)

    Durig, J. R.; Tang, Qun; Little, T. S.

    1992-06-01

    The far-infrared spectrum of gaseous 3-bromopropene, CH 2CHCH 2Br, has been recorded from 350 to 35 cm -1 at a resolution of 0.1 cm -1. The fundamental asymmetric torsional frequencies of the more stable gauche (dihedral angle ∢ CCCBr = 118.0 ± 0.2°) and higher energy cis (bromine atom eclipsing the double bond and dihedral angle ∢ CCCBr = 0°) conformers have been observed at about 93 and 113.3 cm -1 in the low frequency Raman and far-infrared spectra of the gas respectively. Three excited state torsional transitions falling to lower frequency have also been observed for the cis conformer. From studies of the Raman spectrum of the gas at variable temperatures, a value of 257 ± 50 cm -1 (735 ± 143 cal mol -1) has been determined for the enthalpy difference between the conformers. From these data the asymmetric torsional potential governing internal rotation about the CC has been determined and the potential coefficients are: V1 = -293 ± 18; V2 = -106 ± 26; V3 = 825 ± 12; V4 = 85 ± 13; V6 = -53 ± 6 cm -1. This potential function gives cis to gauche, gauche to gauche and gauche to cis barriers of 749, 770 and 986 cm -1 respectively, and an enthalpy difference between the conformers of 237 ± 56 cm -1 (672 ± 160 cal mol -1). The r0 structural parameters for the heavy atom skeleton of the gauche conformer have been determined from previously reported microwave rotational constants along with a fixed CBr distance taken from the electron diffraction study. The determined parameters (distances in »ngströms, angles in degrees) are: r(C 1 = C 2) = 1.335 ± 0.003; r(C 2C 3) = 1.492 ± 0.002; ∢ C 1C 2C 3 = 122.6 ± 0.1; ∢ BrC 3C 2 = 110.1 ± 0.1; ∢ C 1C 2C 3Br = 118.0 ± 0.2. The asymmetric torsional potential surface, complete equilibrium geometries and vibrational frequencies have been calculated using restricted Hartree-Fock calculations with the STO-3G * basis set. All of these results are discussed and compared with the corresponding

  20. Waveguide for transmitting and radiating high-frequency, high-power ultrasound using higher mode vibrations of a cylindrical rod.

    PubMed

    Hatano, Hajime

    2005-04-01

    It was shown that a cylindrical solid rod, with a diameter several times larger than the wavelength, can be used as an efficient waveguide for transmitting and radiating high-power ultrasound at higher frequencies. A number of cylindrical rods of varying size and material were tested, and their efficiency as a waveguide was evaluated by the measurements of mechanoacoustic efficiency when the radiating end of the rod was immersed in water for an acoustical load. As an example of waveguide application, a mock-up water atomizer was constructed and shown to work stably at a continuous input of 200 W at 500 kHz. As a consequence of analytical and experimental considerations of the higher mode vibrations of cylindrical rods, a diagram for the optimal design of the waveguides was constructed. For instance, an aluminum alloy rod 6.9 cm in diameter and 23.3 cm in length yielded a mechanoacoustic efficiency as high as 88% at 500 kHz. For high temperature applications, the cylindrical rod can be used as a radiator of heat, as well as for a separator of the piezoelectric transducer from the hot object.

  1. High-frequency vibration effects on hole entrance chipping in rotary ultrasonic drilling of BK7 glass.

    PubMed

    Lv, Dongxi; Zhang, Yuanming; Peng, Yunfeng

    2016-12-01

    This present investigation exhibited some fundamental information about the influence of the high-frequency vibration on the hole entrance chipping formation involved in rotary ultrasonic drilling (RUD) of BK7 glass process. The entrance chipping morphologies, produced with and without ultrasonic, were observed and evaluated with respect to the fracture mechanics of brittle material. Giving consideration to the variation characteristics of the plastic deformation region in the interior material induced by the specific kinematics principles of the abrasive, the ultrasonic effects on the chipping formation mechanisms were investigated by assessing the groove morphologies obtained in the scratching experiment utilizing the formation mechanisms of the lateral cracking. Furthermore, the formal confirmatory tests with and without ultrasonic were performed to validate these chipping formation mechanisms. It was found that the plastic deformed region reached its maximum at the trajectory bottom. Moreover, the propagation of the lateral cracking initially nucleated at the bottom of the ductile deformation zone resulted in the formation of the entrance chipping in formal RUD process. The slight deformation of the material at the two terminals of each groove produced with ultrasonic would provide the inhibitory effects to the further extending of the lateral cracks, which would shrink with the increased spindle speed, and the inhibitory effect dominated in determining the improvement effects on the hole entrance quality. Additionally, a theoretical relationship between the nucleation depth and the propagation length of the lateral cracking was developed for the conventional drilling (CD) process. PMID:27476119

  2. New Insights from Sum Frequency Generation Vibrational Spectroscopy into the Interactions of Islet Amyloid Polypeptides with Lipid Membranes

    PubMed Central

    Wang, Zhuguang; Batista, Victor S.; Yan, Elsa C. Y.

    2016-01-01

    Studies of amyloid polypeptides on membrane surfaces have gained increasing attention in recent years. Several studies have revealed that membranes can catalyze protein aggregation and that the early products of amyloid aggregation can disrupt membrane integrity, increasing water permeability and inducing ion cytotoxicity. Nonetheless, probing aggregation of amyloid proteins on membrane surfaces is challenging. Surface-specific methods are required to discriminate contributions of aggregates at the membrane interface from those in the bulk phase and to characterize protein secondary structures in situ and in real time without the use of perturbing spectroscopic labels. Here, we review the most recent applications of sum frequency generation (SFG) vibrational spectroscopy applied in conjunction with computational modeling techniques, a joint experimental and computational methodology that has provided valuable insights into the aggregation of islet amyloid polypeptide (IAPP) on membrane surfaces. These applications show that SFG can provide detailed information about structures, kinetics, and orientation of IAPP during interfacial aggregation, relevant to the molecular mechanisms of type II diabetes. These recent advances demonstrate the promise of SFG as a new approach for studying amyloid diseases at the molecular level and for the rational drug design targeting early aggregation products on membrane surfaces. PMID:26697504

  3. Ab Initio Calculation Of Vibrational Frequencies In AsxS1-x Glass And The Raman Spectra

    NASA Astrophysics Data System (ADS)

    Rosli, Ahmad Nazrul; Kassim, Hasan Abu; Shrivastava, Keshav N.

    2009-06-01

    We have made many different models for the understanding of the structure of AsS glass. In particular, we made the models of AsS3 (triangular), AsS3 (pyramid), AsS4 (3S on one side, one on the other side of As, S3-As-S), AsS4 (pyramid), AsS4 (tetrahedral), AsS7, As2S6 (dumb bell), As2S3 (bipyramid), As2S3 (zig-zag), As3S2 (bipyramid), As3S2 (linear), As4S4 (cubic), As4S4 (ring), As4S (tetrahedral), As4S (pyramid), As4S3 (linear) and As6S2 (dumb bell) by using the density functional theory which solves the Schrödinger equation for the given number of atoms in a cluster in the local density approximation. The models are optimized for the minimum energy which determines the structures, bond lengths and angles. For the optimized clusters, we calculated the vibrational frequencies in each case by calculating the gradients of the first principles potential. We compare the experimentally observed Raman frequencies with those calculated so that we can identify whether the cluster is present in the glass. In this way we find that AsS4 (S3-As-S), As4S4 (ring), As2S3 (bipyramid), As4S4 (cubic), As4S3 (linear), As2S3 (zig-zag), AsS4 (Td), As2S6 (dumb bell), AsS3 (triangle) and AsS3 (pyramid) structures are present in the actual glass.

  4. Vibrational Frequencies and Spectroscopic Constants for 1(sup 3)A' HNC and 1(sup 3)A' HOC+ from High-Accuracy Quartic Force Fields

    NASA Technical Reports Server (NTRS)

    Fortenberry, Ryan C.; Crawford, T. Daniel; Lee, Timothy J.

    2014-01-01

    The spectroscopic constants and vibrational frequencies for the 1(sup 3)A' states of HNC, DNC, HOC+, and DOC+ are computed and discussed in this work. The reliable CcCR quartic force field based on high-level coupled cluster ab initio quantum chemical computations is exclusively utilized to provide the anharmonic potential. Then, second order vibrational perturbation theory and vibrational configuration interaction methods are employed to treat the nuclear Schroedinger equation. Second-order perturbation theory is also employed to provide spectroscopic data for all molecules examined. The relationship between these molecules and the corresponding 1(sup 3)A' HCN and HCO+ isomers is further developed here. These data are applicable to laboratory studies involving formation of HNC and HOC+ as well as astronomical observations of chemically active astrophysical environments.

  5. Raman scattering studies of the low-frequency vibrational modes of bacteriophage M13 in water—observation of an axial torsion mode

    NASA Astrophysics Data System (ADS)

    Tsen, K. T.; Dykeman, Eric C.; Sankey, Otto F.; Tsen, Shaw-Wei D.; Lin, Nien-Tsung; Kiang, Juliann G.

    2006-11-01

    Low-wavenumber (<=20 cm-1) acoustic vibrations of the M13 phage have been studied using Raman spectroscopy. The dominant acoustic vibrational mode has been found to be at 8.5 cm-1. The experimental results are compared with theoretical calculations based on an elastic continuum model and appropriate Raman selection rules derived from a bond polarizability model. The observed Raman mode has been shown to belong to one of the Raman-active axial torsion modes of the M13 phage protein coat. It is expected that the detection and characterization of this low-frequency vibrational mode can be used for applications in nanotechnology such as for monitoring the process of virus functionalization and self-assembly.

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

    NASA Astrophysics Data System (ADS)

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

    2012-04-01

    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 SiO4 tetrahedron of symmetry Td, the bridging oxygen (BO) Si-O-Si of symmetry C_{2{v}}, the geminal oxygen O-Si-O of symmetry C_{2{v}}, the individual Si-OH stretching, and the specific ethane-like symmetric stretching contribution of the H6Si2O7 dimer. This allows us to study relevant vibrations of these subunits in any degree of polymerization, from the Q0 monomer up to the fully polymerized Q4 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 Q2 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 H6Si2O7 dimer at 870 cm-1.

  7. Vibrational spectroscopic, molecular docking and density functional theory studies on 2-acetylamino-5-bromo-6-methylpyridine.

    PubMed

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

    2016-01-20

    Conformational and molecular docking analysis of 2-acetylamino-5-bromo-6-methylpyridine molecule was carried out and the vibrational spectral analysis was also carried out using experimental and theoretical methods. The calculated and experimentally observed vibrational frequencies of the molecule were assigned and compared. The pyridine ring CH stretching and CH3 stretching vibrational modes were shifted towards higher wavenumber (blue shift). The C=O stretching vibrational frequency was shifted towards lower wavenumber (red shift). Ultraviolet-visible spectrum of the molecule simulated theoretically was further validated experimentally. Molecular reactivity and stability were investigated using the frontier molecular orbital analysis and the related quantum chemical molecular properties. Natural bond orbital analysis and the structure activity relations were also studied to confirm the bioactivity of the molecule. Anticancer activity was examined based on molecular docking analysis and it has been identified that the AABMP molecule can act as a good inhibitor against lung cancer.

  8. Theoretical studies for the N2-N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies.

    PubMed

    Zheng, Rui; Zheng, Limin; Lu, Yunpeng; Yang, Minghui

    2015-10-21

    Theoretical studies of the potential energy surface (PES) and bound states are performed for the N2-N2O van der Waals (vdW) complex. A four-dimensional intermolecular PES is constructed at the level of single and double excitation coupled-cluster method with a non-iterative perturbation treatment of triple excitations [CCSD(T)] with aug-cc-pVTZ basis set supplemented with bond functions. Two equivalent T-shaped global minima are located, in which the O atom of N2O monomer is near the N2 monomer. The intermolecular fundamental vibrational states are assigned by inspecting the orientation of the nodal surface of the wavefunctions. The calculated frequency for intermolecular disrotation mode is 23.086 cm(-1), which is in good agreement with the available experimental data of 22.334 cm(-1). A negligible tunneling splitting with the value of 4.2 MHz is determined for the ground vibrational state and the tunneling splitting increases as the increment of the vibrational frequencies. Rotational levels and transition frequencies are calculated for both isotopomers (14)N2-N2O and (15)N2-N2O. The accuracy of the PES is validated by the good agreement between theoretical and experimental results for the transition frequencies and spectroscopic parameters.

  9. Theoretical studies for the N{sub 2}–N{sub 2}O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequencies

    SciTech Connect

    Zheng, Rui; Zheng, Limin; Yang, Minghui E-mail: yangmh@wipm.ac.cn; Lu, Yunpeng E-mail: yangmh@wipm.ac.cn

    2015-10-21

    Theoretical studies of the potential energy surface (PES) and bound states are performed for the N{sub 2}–N{sub 2}O van der Waals (vdW) complex. A four-dimensional intermolecular PES is constructed at the level of single and double excitation coupled-cluster method with a non-iterative perturbation treatment of triple excitations [CCSD(T)] with aug-cc-pVTZ basis set supplemented with bond functions. Two equivalent T-shaped global minima are located, in which the O atom of N{sub 2}O monomer is near the N{sub 2} monomer. The intermolecular fundamental vibrational states are assigned by inspecting the orientation of the nodal surface of the wavefunctions. The calculated frequency for intermolecular disrotation mode is 23.086 cm{sup −1}, which is in good agreement with the available experimental data of 22.334 cm{sup −1}. A negligible tunneling splitting with the value of 4.2 MHz is determined for the ground vibrational state and the tunneling splitting increases as the increment of the vibrational frequencies. Rotational levels and transition frequencies are calculated for both isotopomers {sup 14}N{sub 2}–N{sub 2}O and {sup 15}N{sub 2}–N{sub 2}O. The accuracy of the PES is validated by the good agreement between theoretical and experimental results for the transition frequencies and spectroscopic parameters.

  10. A study of the eigenvectors of low frequency vibrational modes in crystalline cytidine via high pressure infrared absorption and molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Starkey, Carl; Woods, Kristina; Lee, Scott

    High-pressure infrared absorption experiments and molecular dynamics simulations have been used to study the eigenvectors and eigenvalues of the vibrational modes of crystalline cytidine at 295 K by evaluating the logarithmic derivative of the vibrational frequency with respect to pressure: 1/ωdω/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. Modes at about 503, 757, 795, 3093 and 3351 cm-1 are found to have negative logarithmic pressure derivatives, indicating a weakening of the effective force constants associated with those modes. The two modes above 3000 cm-1 are hydrogen-bond-stretching modes. The identity of all of these modes will be determined via molecular dynamical simuations.

  11. Accurate line shapes from sub-1 cm(-1) resolution sum frequency generation vibrational spectroscopy of α-pinene at room temperature.

    PubMed

    Mifflin, Amanda L; Velarde, Luis; Ho, Junming; Psciuk, Brian T; Negre, Christian F A; Ebben, Carlena J; Upshur, Mary Alice; Lu, Zhou; Strick, Benjamin L; Thomson, Regan J; Batista, Victor S; Wang, Hong-Fei; Geiger, Franz M

    2015-02-26

    Despite the importance of terpenes in biology, the environment, and catalysis, their vibrational spectra remain unassigned. Here, we present subwavenumber high-resolution broad-band sum frequency generation (HR-BB-SFG) spectra of the common terpene (+)-α-pinene that reveal 10 peaks in the C-H stretching region at room temperature. The high spectral resolution resulted in spectra with more and better resolved spectral features than those of the Fourier transform infrared, femtosecond stimulated Raman spectra in the bulk condensed phase and those of the conventional BB-SFG and scanning SFG spectroscopy of the same molecule on a surface. Experiment and simulation show the spectral line shapes with HR-BB-SFG to be accurate. Homogeneous vibrational decoherence lifetimes of up to 1.7 ps are assigned to specific oscillators and compare favorably to lifetimes computed from density functional tight binding molecular dynamics calculations. Phase-resolved spectra provided their orientational information. We propose the new spectroscopy as an attractive alternative to time domain vibrational spectroscopy or heterodyne detection schemes for studying vibrational energy relaxation and vibrational coherences in molecules at molecular surfaces or interfaces.

  12. Vibrational spectra from atomic fluctuations in dynamics simulations. II. Solvent-induced frequency fluctuations at femtosecond time resolution

    NASA Astrophysics Data System (ADS)

    Schmitz, Matthias; Tavan, Paul

    2004-12-01

    The midinfrared (MIR) spectra of molecules in polar solvents exhibit inhomogeneously broadened bands whose spectral positions are shifted as compared to the gas phase. The shifts are caused by interactions with structured solvation shells and the broadenings by fluctuations of these interactions. The MIR spectra can be calculated from hybrid molecular dynamics (MD) simulations, which treat the solute molecule by density functional theory and the solvent by molecular mechanics by the so-called instantaneous normal mode analysis (INMA) or by Fourier transforming the time correlation function (FTTCF) of the molecular dipole moment. In Paper I of this work [M. Schmitz and P. Tavan, J. Chem. Phys. 121, 12233 (2004)] we explored an alternative method based on generalized virial (GV) frequencies noting, however, that GV systematically underestimates frequencies. As shown by us these artifacts are caused by solvent-induced fluctuations of the (i) equilibrium geometry, (ii) force constants, and (iii) normal mode directions as well as by (iv) diagonal and (v) off-diagonal anharmonicities. Here we now show, by analyzing the time scales of fluctuations and sample MD trajectories of formaldehyde in the gas phase and in water, that all these sources of computational artifacts can be made visible by a Fourier analysis of the normal coordinates. Correspondingly, the error sources (i) and (iii)-(v) can be removed by bandpass filtering, as long as the spectral signatures of the respective effects are well separated from the fundamental band. Furthermore, the artifacts arising from effect (ii) can be strongly diminished by a time-resolved version of the GV approach (TF-GV). The TF-GV method then yields for each mode j a trajectory of the vibrational frequency ωj(t|τ) at a time resolution τ>τj, which is only limited by the corresponding oscillation time τj=2π/ωj and, thus, is in the femtosecond range. A correlation analysis of these trajectories clearly separates the

  13. Heme carbonyls: environmental effects on nu(C-O) and Fe-C/C-O bond length correlations.

    PubMed

    Silvernail, Nathan J; Roth, Arne; Schulz, Charles E; Noll, Bruce C; Scheidt, W Robert

    2005-10-19

    The synthesis and characterization of four low-spin (carbonyl)iron(II) tetraphenylporphyrinates, [Fe(TPP)(CO)(L)], where L = 1-methylimidazole, 2-methylimidazole, 1,2-dimethylimidazole (unsolvated), and 1,2-dimethylimidazole (toluene solvate) are reported. The complexes show nearly the same value of nu(C-O) in toluene solution (1969-72 cm(-1)) but a large range of CO stretching frequencies in the solid-state (1926-1968 cm(-1)). The large solid-state variation results from CO interactions in the solid state, as shown by an examination of the crystal structures of the four complexes. The high precision of the four structures obtained allows us to make a number of structural and spectroscopic correlations that describe the Fe-C-O and N(Im)-Fe-CO units. The values of nu(C-O) and the Fe-C and C-O bond distances are strongly correlated and provide a structural, as well as a spectroscopic, correlation of the pi back-bonding model. The interactions of CO described are closely related to the large range of CO stretching frequencies observed in heme proteins and specific interactions observed in carbonylmyoglobin (MbCO).

  14. Theoretical Investigation on the Substituent Effect of Halogen Atoms at the C8 Position of Adenine: Relative Stability, Vibrational Frequencies, and Raman Spectra of Tautomers.

    PubMed

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

    2016-06-16

    We have theoretically investigated the substituent effect of adenine at the C8 position with a substituent X = H, F, Cl, and Br by using the density functional theory (DFT) at the B3LYP/6-311+G(d, p) level. The aim is to study the substituent effect of halogen atoms on the relative stability, vibrational frequencies, and solvation effect of tautomers. Our calculated results show that for substituted adenine molecules the N9H8X tautomer to be the most stable structure in gas phase at the present theoretical level. Here N9H8X denotes the hydrogen atom binds to the N9 position of imidazole ring and X denotes H, F, Cl, and Br atoms. The influence of the induced attraction of the fluorine substituent is significantly larger than chlorine and bromine ones. The halogen substituent effect has a significant influence on changes of vibrational frequencies and Raman intensities. PMID:27243104

  15. Theoretical Investigation on the Substituent Effect of Halogen Atoms at the C8 Position of Adenine: Relative Stability, Vibrational Frequencies, and Raman Spectra of Tautomers.

    PubMed

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

    2016-06-16

    We have theoretically investigated the substituent effect of adenine at the C8 position with a substituent X = H, F, Cl, and Br by using the density functional theory (DFT) at the B3LYP/6-311+G(d, p) level. The aim is to study the substituent effect of halogen atoms on the relative stability, vibrational frequencies, and solvation effect of tautomers. Our calculated results show that for substituted adenine molecules the N9H8X tautomer to be the most stable structure in gas phase at the present theoretical level. Here N9H8X denotes the hydrogen atom binds to the N9 position of imidazole ring and X denotes H, F, Cl, and Br atoms. The influence of the induced attraction of the fluorine substituent is significantly larger than chlorine and bromine ones. The halogen substituent effect has a significant influence on changes of vibrational frequencies and Raman intensities.

  16. Sum-frequency vibrational spectroscopy of a monolayer self-assembled on gold: interference between resonant and nonresonant contributions of nonlinear polarization

    NASA Astrophysics Data System (ADS)

    Tanaka, Yoshihito; Lin, S.; Aono, M.; Suzuki, T.

    The spectral profiles of sum-frequency signal from CH vibrational modes of octadecanethiol (ODT) self-assembled on gold have been studied for several optical configurations of incident beams. The observed spectra, generally of the shape of dispersion type, have been interpreted by the interference between the resonant contribution from the CH stretching modes of adsorbed molecules and the nonresonant contribution from the gold substrate. We have shown for the first time that the contribution from the zzz component of the resonant nonlinear susceptibility χzzz(R) is dominant in the observed resonant signals, whereas all of the ijk components contribute to the nonresonant signal. The transition frequencies and the relative amplitude of resonant signals are also determined for the CH3 vibrational modes of ODT on gold.

  17. Experiments on Suppression of Thermocapillary Oscillations in Sodium Nitrate Floating Half-Zones by High-frequency End-wall Vibrations

    NASA Technical Reports Server (NTRS)

    Anilkumar, A.; Grugel, R. N.; Bhowmick, J.; Wang, T.

    2004-01-01

    Experiments to suppress thermocapillary oscillations using high-frequency vibrations were carried out in sodium nitrate floating half-zones. Such a half-zone is formed by melting one end of a vertically held sodium nitrate crystal rod in contact with a hot surface at the top. Thermocapillary convection occurs in the melt because of the temperature gradient at the free surface of the melt. In the experiments, when thermocapillary oscillations occurred, the bottom end of the crystal rod was vibrated at a high frequency to generate a streaming flow in a direction opposite to that of the thermocapillary convection. It is observed that, by generating a sufficiently strong streaming flow, the thermocapillary flow can be offset enough such that the associated thermocapillary oscillations can be quenched.

  18. Efficient Spectral Diffusion at the Air/Water Interface Revealed by Femtosecond Time-Resolved Heterodyne-Detected Vibrational Sum Frequency Generation Spectroscopy.

    PubMed

    Inoue, Ken-Ichi; Ishiyama, Tatsuya; Nihonyanagi, Satoshi; Yamaguchi, Shoichi; Morita, Akihiro; Tahara, Tahei

    2016-05-19

    Femtosecond vibrational dynamics at the air/water interface is investigated by time-resolved heterodyne-detected vibrational sum frequency generation (TR-HD-VSFG) spectroscopy and molecular dynamics (MD) simulation. The low- and high-frequency sides of the hydrogen-bonded (HB) OH stretch band at the interface are selectively excited with special attention to the bandwidth and energy of the pump pulses. Narrow bleach is observed immediately after excitation of the high-frequency side of the HB OH band at ∼3500 cm(-1), compared to the broad bleach observed with excitation of the low-frequency side at ∼3300 cm(-1). However, the time-resolved spectra observed with the two different excitations become very similar at 0.5 ps and almost indistinguishable by 1.0 ps. This reveals that efficient spectral diffusion occurs regardless of the difference of the pump frequency. The experimental observations are well-reproduced by complementary MD simulation. There is no experimental and theoretical evidence that supports extraordinary slow dynamics in the high-frequency side of the HB OH band, which was reported before. PMID:27120559

  19. An empirical approach to the bond additivity model in quantitative interpretation of sum frequency generation vibrational spectra

    NASA Astrophysics Data System (ADS)

    Wu, Hui; Zhang, Wen-kai; Gan, Wei; Cui, Zhi-feng; Wang, Hong-fei

    2006-10-01

    Knowledge of the ratios between different polarizability βi'j'k' tensor elements of a chemical group in a molecule is crucial for quantitative interpretation and polarization analysis of its sum frequency generation vibrational spectroscopy (SFG-VS) spectrum at interface. The bond additivity model (BAM) or the hyperpolarizability derivative model along with experimentally obtained Raman depolarization ratios has been widely used to obtain such tensor ratios for the CH3, CH2, and CH groups. Successfully, such treatment can quantitatively reproduce the intensity polarization dependence in SFG-VS spectra for the symmetric (SS) and asymmetric (AS) stretching modes of CH3 and CH2 groups, respectively. However, the relative intensities between the SS and AS modes usually do not agree with each other within this model even for some of the simplest molecular systems, such as the air/methanol interface. This fact certainly has cast uncertainties on the effectiveness and conclusions based on the BAM. One of such examples is that the AS mode of CH3 group has never been observed in SFG-VS spectra from the air/methanol interface, while this AS mode is usually very strong for SFG-VS spectra from the air/ethanol interface, other short chain alcohol, as well as long chain surfactants. In order to answer these questions, an empirical approach from known Raman and IR spectra is used to make corrections to the BAM. With the corrected ratios between the βi'j'k' tensor elements of the SS and AS modes, all features in the SFG-VS spectra of the air/methanol and air/ethanol interfaces can be quantitatively interpreted. This empirical approach not only provides new understandings of the effectiveness and limitations of the bond additivity model but also provides a practical way for its application in SFG-VS studies of molecular interfaces.

  20. Time Correlation Function Modeling of Third-Order Sum Frequency Vibrational Spectroscopy of a Charged Surface/Water Interface.

    PubMed

    Green, Anthony J; Space, Brian

    2015-07-23

    Sum frequency vibrational spectroscopy (SFVS), a second-order optical process, is interface-specific in the dipole approximation [Perry, A.; Neipert, C.; Moore, P.; Space, B. Chem. Rev. 2006, 106, 1234-1258; Richmond, G. L. Chem. Rev. 2002, 102, 2693-2724; Byrnes, S. J.; Geissler, P. L.; Shen, Y. R. Chem. Phys. Lett. 2011, 516, 115-124]. At charged interfaces, the experimentally detected signal is a combination of enhanced second-order and static-field-induced third-order contributions due to the existence of a static field. Evidence of the importance/relative magnitude of this third-order contribution is seen in the literature [Ong, S.; Zhao, X.; Eisenthal, K. B. Chem. Phys. Lett. 1992, 191, 327-335; Zhao, X.; Ong, S.; Eisenthal, K. B. Chem. Phys. Lett. 1993, 202, 513-520; Shen, Y. R. Appl. Phys. B: Laser Opt. 1999, 68, 295-300], but a molecularly detailed approach to separately calculating the second- and third-order contributions is difficult to construct. Recent work presented a novel molecular dynamics (MD)-based theory that provides a direct means to calculate the third-order contributions to SFVS spectra at charged interfaces [Neipert, C.; Space, B. J. Chem. Phys. 2006, 125, 224706], and a hyperpolarizability model for water was developed as a prerequisite to practical implementation [Neipert, C.; Space, B. Comput. Lett. 2007, 3, 431-440]. Here, these methods are applied to a highly abstracted/idealized silica/water interface, and the results are compared to experimental data for water at a fused quartz surface. The results suggest that such spectra have some quite general spectral features.

  1. Influence of charge and coordination number on bond dissociation energies, distances, and vibrational frequencies for the phosphorus-phosphorus bond.

    PubMed

    Chitnis, Saurabh S; Whalen, J Marc; Burford, Neil

    2014-09-01

    We report a comprehensive and systematic experimental and computational assessment of the P-P bond in prototypical molecules that represent a rare series of known compounds. The data presented complement the existing solid-state structural data and previous computational studies to provide a thorough thermodynamic and electronic understanding of the P-P bond. Comparison of homolytic and heterolytic bond dissociation for tricoordinate-tricoordinate, tricoordinate-tetracoordinate, and tetracoordinate-tetracoordinate P-P bonds in frameworks 1-6 provides fundamental insights into covalent bonding. For all types of P-P bond discussed, homolytic dissociation is favored over heterolytic dissociation, although the distinction is small for 2(1+) and 6(1+). The presence of a single cationic charge in a molecule substantially strengthens the P-P bond (relative to analogous neutral frameworks) such that it is comparable with the C-C bond in alkanes. Nevertheless, P-P distances are remarkably independent of molecular charge or coordination number, and trends in values of d(PC) and νsymm(PC) imply that a molecular cationic charge is distributed over the alkyl substituents. In the gas phase, the diphosphonium dication 3(2+) has similar energy to two [PMe3](+) radical cations, so that it is the lattice enthalpy of 3[OTf]2 in the solid-state that enables isolation, highlighting that values from gas-phase calculations are poor guides for synthetic planning for ionic compounds. There are no relationships or correlations between bond lengths, strengths, and vibrational frequencies.

  2. Nanoscale chemical and mechanical characterization of thin films:sum frequency generation (SFG) vibrational spectroscopy at buriedinterfaces

    SciTech Connect

    Kweskin, Sasha Joseph

    2006-01-01

    Sum frequency generation (SFG) surface vibrational spectroscopy was used to characterize interfaces pertinent to current surface engineering applications, such as thin film polymers and novel catalysts. An array of advanced surface science techniques like scanning probe microscopy (SPM), x-ray photoelectron spectroscopy (XPS), gas chromatography (GC) and electron microscopy were used to obtain experimental measurements complementary to SFG data elucidating polymer and catalyst surface composition, surface structure, and surface mechanical behavior. Experiments reported in this dissertation concentrate on three fundamental questions: (1) How does the interfacial molecular structure differ from that of the bulk in real world applications? (2) How do differences in chemical environment affect interface composition or conformation? (3) How do these changes correlate to properties such as mechanical or catalytic performance? The density, surface energy and bonding at a solid interface dramatically alter the polymer configuration, physics and mechanical properties such as surface glass transition, adhesion and hardness. The enhanced sensitivity of SFG at the buried interface is applied to three systems: a series of acrylates under compression, the compositions and segregation behavior of binary polymer polyolefin blends, and the changes in surface structure of a hydrogel as a function of hydration. In addition, a catalytically active thin film of polymer coated nanoparticles is investigated to evaluate the efficacy of SFG to provide in situ information for catalytic reactions involving small mass adsorption and/or product development. Through the use of SFG, in situ total internal reflection (TIR) was used to increase the sensitivity of SFG and provide the necessary specificity to investigate interfaces of thin polymer films and nanostructures previously considered unfeasible. The dynamic nature of thin film surfaces is examined and it is found that the non

  3. Vibrational frequency analysis, FT-IR and Laser-Raman spectra, DFT studies on ethyl (2E)-2-cyano-3-(4-methoxyphenyl)-acrylate.

    PubMed

    Sert, Yusuf; Sreenivasa, S; Doğan, Hatice; Mohan, N R; Suchetan, P A; Ucun, Fatih

    2014-09-15

    The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000-100 cm(-1)) of ethyl (2E)-2-cyano-3-(4-methoxyphenyl)-acrylate in solid phase have been recorded. Its theoretical vibrational frequencies, IR intensities, Raman activities and optimized geometric parameters (bond lengths and bond angles) have been calculated using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/M06-2X: the highly parameterized empirical exchange correlation function) with 6-311++G(d, p) basis set by Gaussian 03 software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis using VEDA4 software. The optimized geometric parameters and vibrational frequencies have been seen to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated by using the same theoretical calculations.

  4. A low-frequency vibration insensitive pendulum bench based on translation-tilt compensation in measuring the performances of inertial sensors

    NASA Astrophysics Data System (ADS)

    Liu, L.; Ye, X.; Wu, S. C.; Bai, Y. Z.; Zhou, Z. B.

    2015-10-01

    The performance test of precision space inertial sensors on the ground is inevitably affected by seismic noise. A traditional vibration isolation platform, generally with a resonance frequency of several Hz, cannot satisfy the requirements for testing an inertial sensor at low frequencies. In this paper, we present a pendulum bench for inertial sensor testing based on translation-tilt compensation. A theoretical analysis indicates that the seismic noise effect on inertial sensors located on this bench can be attenuated by more than 40 dB below 0.1 Hz, which is very significant for investigating the performance of high-precision inertial sensors. We demonstrate this attenuation with a dedicated experiment.

  5. Multi-Level Assessment of Fracture Calluses in Rats Subjected to Low-Magnitude High-Frequency Vibration with Different Rest Periods.

    PubMed

    Gao, Jiazi; Gong, He; Huang, Xu; Zhang, Rui; Ma, Renshi; Zhu, Dong

    2016-08-01

    The aim of this study was to investigate the influences of low-magnitude high-frequency vibration (LMHFV) with different rest period regimes (vibrational loading per day [with or without the loading divided into bouts]; or vibrational loading for 7 day followed by 7 day rest [with or without the loading divided into bouts]) on bone healing at multi-levels. Transverse fractures of rat bilateral tibias were established using a Kirschner wire inserted for fixation. The animals were randomly assigned to five groups (n = 7 for each group): four for vibrational groups by LMHFV with different rest period regimes and one for fractured model without mechanical loading. The macromechanical properties of the fractured tibias and the nanomechanical properties of the calluses were investigated through three-point bending and nanoindentation tests, respectively. Atomic force microscopy (AFM) was performed to analyze the nanostructure of the calluses. Micro-computed tomography (micro-CT) scanning was conducted to evaluate the microarchitecture of the calluses. The serum concentration of osteocalcin (OG) and tartrate-resistant acid phosphatase 5b (TRAP5b) were measured to assess the bone formation and resorption rates, respectively. Significantly higher values of failure load and elastic modulus were observed in DL (vibrational loading for 15 min per day) and DLR (vibrational loading per day in which three bouts of 5 min of vibration were separated by 4 h) than FBC (fractured model without mechanical loading) at macro-level (P < 0.05). The results of nanoindentation test showed the highest values of indentation modulus and hardness in DLR (significantly higher than FBC; P < 0.05); besides, higher value of hardness was also observed in DL (significantly higher than FBC; P < 0.05). Though AFM imaging showed no significant differences in grain sizes between the vibrational groups and FBC, roughness of DLR showed the highest value, i.e. it was significantly higher than

  6. Multi-Level Assessment of Fracture Calluses in Rats Subjected to Low-Magnitude High-Frequency Vibration with Different Rest Periods.

    PubMed

    Gao, Jiazi; Gong, He; Huang, Xu; Zhang, Rui; Ma, Renshi; Zhu, Dong

    2016-08-01

    The aim of this study was to investigate the influences of low-magnitude high-frequency vibration (LMHFV) with different rest period regimes (vibrational loading per day [with or without the loading divided into bouts]; or vibrational loading for 7 day followed by 7 day rest [with or without the loading divided into bouts]) on bone healing at multi-levels. Transverse fractures of rat bilateral tibias were established using a Kirschner wire inserted for fixation. The animals were randomly assigned to five groups (n = 7 for each group): four for vibrational groups by LMHFV with different rest period regimes and one for fractured model without mechanical loading. The macromechanical properties of the fractured tibias and the nanomechanical properties of the calluses were investigated through three-point bending and nanoindentation tests, respectively. Atomic force microscopy (AFM) was performed to analyze the nanostructure of the calluses. Micro-computed tomography (micro-CT) scanning was conducted to evaluate the microarchitecture of the calluses. The serum concentration of osteocalcin (OG) and tartrate-resistant acid phosphatase 5b (TRAP5b) were measured to assess the bone formation and resorption rates, respectively. Significantly higher values of failure load and elastic modulus were observed in DL (vibrational loading for 15 min per day) and DLR (vibrational loading per day in which three bouts of 5 min of vibration were separated by 4 h) than FBC (fractured model without mechanical loading) at macro-level (P < 0.05). The results of nanoindentation test showed the highest values of indentation modulus and hardness in DLR (significantly higher than FBC; P < 0.05); besides, higher value of hardness was also observed in DL (significantly higher than FBC; P < 0.05). Though AFM imaging showed no significant differences in grain sizes between the vibrational groups and FBC, roughness of DLR showed the highest value, i.e. it was significantly higher than

  7. Energy Finite Element Analysis for Computing the High Frequency Vibration of the Aluminum Testbed Cylinder and Correlating the Results to Test Data

    NASA Technical Reports Server (NTRS)

    Vlahopoulos, Nickolas

    2005-01-01

    The Energy Finite Element Analysis (EFEA) is a finite element based computational method for high frequency vibration and acoustic analysis. The EFEA solves with finite elements governing differential equations for energy variables. These equations are developed from wave equations. Recently, an EFEA method for computing high frequency vibration of structures either in vacuum or in contact with a dense fluid has been presented. The presence of fluid loading has been considered through added mass and radiation damping. The EFEA developments were validated by comparing EFEA results to solutions obtained by very dense conventional finite element models and solutions from classical techniques such as statistical energy analysis (SEA) and the modal decomposition method for bodies of revolution. EFEA results have also been compared favorably with test data for the vibration and the radiated noise generated by a large scale submersible vehicle. The primary variable in EFEA is defined as the time averaged over a period and space averaged over a wavelength energy density. A joint matrix computed from the power transmission coefficients is utilized for coupling the energy density variables across any discontinuities, such as change of plate thickness, plate/stiffener junctions etc. When considering the high frequency vibration of a periodically stiffened plate or cylinder, the flexural wavelength is smaller than the interval length between two periodic stiffeners, therefore the stiffener stiffness can not be smeared by computing an equivalent rigidity for the plate or cylinder. The periodic stiffeners must be regarded as coupling components between periodic units. In this paper, Periodic Structure (PS) theory is utilized for computing the coupling joint matrix and for accounting for the periodicity characteristics.

  8. Intrinsic Chirality and Prochirality at Air/R-(+)- and S-(-)-Limonene Interfaces: Spectral Signatures with Interference Chiral Sum-Frequency Generation Vibrational Spectroscopy

    SciTech Connect

    Fu, Li; Zhang, Yun; Wei, Zhehao; Wang, Hongfei

    2014-06-04

    We report in this work detailed measurements on the chiral and achiral sum-frequency vibrational spectra in the C-H stretching vibration region (2800-3050cm-1) of the air/liquid interfaces of R-limonene and S-limonene, using the recently developed high-resolution broadband sum-frequency generation vibrational spectroscopy (HR-BB-SFG-VS). The achiral SFG spectra of R-limonene and S-limonene, as well as the equal amount (50/50) racemic mixture show that the enantiomers are with the same interfacial orientations. The interference chiral SFG spectra of the limonene enantiomers exhibit spectral signature from chiral response of the Cα-H stretching mode, and spectral signature from prochiral response of the CH2 asymmetric stretching mode, respectively. The chiral spectral feature of the Cα-H stretching mode changes sign from R-limonene to S-limonene, and disappears for the 50/50 racemic mixture. While the prochiral spectral feature of the CH2 asymmetric stretching mode is the same for R-limonene and S-limonene, and also surprisingly remains the same for the 50/50 racemic mixture. These results provided detail information in understanding the structure and chirality of molecular interfaces, and demonstrated the sensitivity and potential of SFG-VS as unique spectroscopic tool for chirality characterization and chiral recognition at the molecular interface.

  9. Solvent Effects on Molecular Structure, Vibrational Frequencies, and NLO Properties of N-(2,3-Dichlorophenyl)-2-Nitrobenzene-Sulfonamide: a Density Functional Theory Study

    NASA Astrophysics Data System (ADS)

    Benhalima, Nadia; Boukabcha, Nourdine; Tamer, Ömer; Chouaih, Abdelkader; Avcı, Davut; Atalay, Yusuf; Hamzaoui, Fodil

    2016-08-01

    Density functional theory (DFT) calculations have been performed to obtain optimized geometries, vibrational wavenumbers, highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energies, nonlinear optical (NLO), and thermodynamic properties as well as molecular surfaces for N-(2,3-dichlorophenyl)-2-nitrobenzene-sulfonamide in different solvents. B3LYP level gives similar results for geometric parameters and vibration frequencies in gas phase, water, and ethanol solvents. The most stable structure, which is defined by the highest energy gap between HOMO and LUMO, is obtained in gas phase (∆ E = 10.7376 eV). Obtained small energy gaps between HOMO and LUMO demonstrate the high-charge mobility in the titled compound. The magnitude of first static hyperpolarizability ( β) parameter increases by the decreasing HOMO-LUMO energy gap. The intensive interactions between bonding and antibonding orbitals of titled compound are responsible for movement of π-electron cloud from donor to acceptor, i.e., intramolecular charge transfer (ICT), inducing the nonlinear optical properties. So, the β parameter for title compound is found to be in the range of 5.5255-3.7187 × 10-30 esu, indicating the considerable NLO character. All of these calculations have been performed in gas phase as well as water and ethanol solvents in order to demonstrate solvent effect on molecular structure, vibration frequencies, NLO properties, etc.

  10. Partially Hydrated Electrons at the Air/Water Interface Observed by UV-Excited Time-Resolved Heterodyne-Detected Vibrational Sum Frequency Generation Spectroscopy.

    PubMed

    Matsuzaki, Korenobu; Kusaka, Ryoji; Nihonyanagi, Satoshi; Yamaguchi, Shoichi; Nagata, Takashi; Tahara, Tahei

    2016-06-22

    Hydrated electrons are the most fundamental anion species, consisting only of electrons and surrounding water molecules. Although hydrated electrons have been extensively studied in the bulk aqueous solutions, even their existence is still controversial at the water surface. Here, we report the observation and characterization of hydrated electrons at the air/water interface using new time-resolved interface-selective nonlinear vibrational spectroscopy. With the generation of electrons at the air/water interface by ultraviolet photoirradiation, we observed the appearance of a strong transient band in the OH stretch region by heterodyne-detected vibrational sum-frequency generation. Through the comparison with the time-resolved spectra at the air/indole solution interface, the transient band was assigned to the vibration of water molecules that solvate electrons at the interface. The analysis of the frequency and decay of the observed transient band indicated that the electrons are only partially hydrated at the water surface, and that they escape into the bulk within 100 ps. PMID:27281547

  11. Effects of wave function modifications on calculated CF and CCl vibrational frequencies and infrared intensities of the dihaloethylenes

    NASA Astrophysics Data System (ADS)

    Ramos, Mozart N.; da Silva, João Bosco P.; Bruns, Roy E.

    1997-09-01

    The CF and CCl calculated stretching frequencies are shown to obey different factorial models. On average, Møller-Plesset 2 treatment lowers the CF stretching frequencies by 100 cm -1 whereas it only lowers the CCl ones by 37 cm -1. Diffuse functions have negligible effects on these CCl frequencies but lower the CF stretching values by 24 cm -1. However, inclusion of polarization functions in the basis set increases both the CF and CCl stretching frequencies by 90 cm -1. The use of Møller-Plesset 2 treatment also lowers the bending frequencies and the inclusion of polarization functions increases them, although these effects are smaller than those for the stretching frequencies. The stretching and bending mode fundamental intensities of these dihaloethylenes all follow very different factorial models. Low dimensional principal component projections are shown to provide accurate representations of the agreement of the calculated frequencies and intensities with the experimental values. Wave function modifications leading to more accurate characteristic frequency values appear to be relatively insensitive to the vibration's symmetry or the molecular environment of the characteristic CF or CCI groups.

  12. Vibration ride comfort criteria

    NASA Technical Reports Server (NTRS)

    Dempsey, T. K.; Leatherwood, J. D.

    1976-01-01

    Results are presented for an experimental study directed to derive equal vibration discomfort curves, to determine the influence of vibration masking in order to account for the total discomfort of any random vibration, and to develop a scale of total vibration discomfort in the case of human response to whole-body vertical vibration. Discomfort is referred to as a subjective discomfort associated with the acceleration level of a particular frequency band. It is shown that passenger discomfort to whole-body vibration increases linearly with acceleration level for each frequency. Empirical data provide a mechanism for determining the degree of masking (or summation) of the discomfort of multiple frequency vibration. A scale for the prediction of passenger discomfort is developed.

  13. Born-Oppenheimer energy surfaces of similar molecules: Interrelations between bond lengths, bond angles, and frequencies of normal vibrations in alkanes

    NASA Astrophysics Data System (ADS)

    Lifson, Shneior; Stern, Peter S.

    1982-11-01

    CH bond lengths, HCH and HCC bond angles, and CH symmetric and asymmetric stretching frequencies in alkane molecules are placed into four groups according to their occurrence in CH4, -CH3, CH2, and -CH, and are seen to vary in a regular fashion. The physical rationale offered for these variations relates them to balanced interactions between adjacent orbitals of CH and CC bonds, which are assumed to be common to all energy surfaces of alkane molecules. The regular variations are quantitatively reproduced by a consistent force field of alkanes, which in place of the usual harmonic stretching potentials uses only two Morse potentials, one for the CH bond, common to all four groups, and one for the CC bond. The correlated variation in bond lengths and bond angles, due to orbital interactions, is represented mainly by stretch-bend, stretch-stretch, and bend-bend cross terms. The resulting stretching frequencies, being dependent upon the second derivative of the Morse function, decrease with increasing bond length. The new force field yields bond lengths, bond angles, and vibrational frequencies, and reproduces the observed trend in their variation, mostly to within experimental accuracy. Remaining deviations are attributed to vicinal and higher order nonbonded interactions. Methane is included as a member of the alkane family and the new force field accounts successfully for its vibrational frequencies.

  14. High-frequency, low-magnitude vibration does not prevent bone loss resulting from muscle disuse in mice following botulinum toxin injection.

    PubMed

    Manske, Sarah L; Good, Craig A; Zernicke, Ronald F; Boyd, Steven K

    2012-01-01

    High-frequency, low-magnitude vibration enhances bone formation ostensibly by mimicking normal postural muscle activity. We tested this hypothesis by examining whether daily exposure to low-magnitude vibration (VIB) would maintain bone in a muscle disuse model with botulinum toxin type A (BTX). Female 16-18 wk old BALB/c mice (N = 36) were assigned to BTX-VIB, BTX-SHAM, VIB, or SHAM. BTX mice were injected with BTX (20 µL; 1 U/100 g body mass) into the left hindlimb posterior musculature. All mice were anaesthetized for 20 min/d, 5 d/wk, for 3 wk, and the left leg mounted to a holder. Through the holder, VIB mice received 45 Hz, ± 0.6 g sinusoidal acceleration without weight bearing. SHAM mice received no vibration. At baseline and 3 wk, muscle cross-sectional area (MCSA) and tibial bone properties (epiphysis, metaphysis and diaphysis) were assessed by in vivo micro-CT. Bone volume fraction in the metaphysis decreased 12 ± 9% and 7 ± 6% in BTX-VIB and BTX-SHAM, but increased in the VIB and SHAM. There were no differences in dynamic histomorphometry outcomes between BTX-VIB and BTX nor between VIB and SHAM. Thus, vibration did not prevent bone loss induced by a rapid decline in muscle activity nor produce an anabolic effect in normal mice. The daily loading duration was shorter than would be expected from postural muscle activity, and may have been insufficient to prevent bone loss. Based on the approach used in this study, vibration does not prevent bone loss in the absence of muscle activity induced by BTX. PMID:22590551

  15. Vibration analyzer

    NASA Technical Reports Server (NTRS)

    Bozeman, Richard J., Jr. (Inventor)

    1990-01-01

    The invention relates to monitoring circuitry for the real time detection of vibrations of a predetermined frequency and which are greater than a predetermined magnitude. The circuitry produces an instability signal in response to such detection. The circuitry is particularly adapted for detecting instabilities in rocket thrusters, but may find application with other machines such as expensive rotating machinery, or turbines. The monitoring circuitry identifies when vibration signals are present having a predetermined frequency of a multi-frequency vibration signal which has an RMS energy level greater than a predetermined magnitude. It generates an instability signal only if such a vibration signal is identified. The circuitry includes a delay circuit which responds with an alarm signal only if the instability signal continues for a predetermined time period. When used with a rocket thruster, the alarm signal may be used to cut off the thruster if such thruster is being used in flight. If the circuitry is monitoring tests of the thruster, it generates signals to change the thruster operation, for example, from pulse mode to continuous firing to determine if the instability of the thruster is sustained once it is detected.

  16. Low frequency dynamics of the nitrogenase MoFe protein via femtosecond pump probe spectroscopy - Observation of a candidate promoting vibration.

    PubMed

    Maiuri, Margherita; Delfino, Ines; Cerullo, Giulio; Manzoni, Cristian; Pelmenschikov, Vladimir; Guo, Yisong; Wang, Hongxin; Gee, Leland B; Dapper, Christie H; Newton, William E; Cramer, Stephen P

    2015-12-01

    We have used femtosecond pump-probe spectroscopy (FPPS) to study the FeMo-cofactor within the nitrogenase (N2ase) MoFe protein from Azotobacter vinelandii. A sub-20-fs visible laser pulse was used to pump the sample to an excited electronic state, and a second sub-10-fs pulse was used to probe changes in transmission as a function of probe wavelength and delay time. The excited protein relaxes to the ground state with a ~1.2ps time constant. With the short laser pulse we coherently excited the vibrational modes associated with the FeMo-cofactor active site, which are then observed in the time domain. Superimposed on the relaxation dynamics, we distinguished a variety of oscillation frequencies with the strongest band peaks at ~84, 116, 189, and 226cm(-1). Comparison with data from nuclear resonance vibrational spectroscopy (NRVS) shows that the latter pair of signals comes predominantly from the FeMo-cofactor. The frequencies obtained from the FPPS experiment were interpreted with normal mode calculations using both an empirical force field (EFF) and density functional theory (DFT). The FPPS data were also compared with the first reported resonance Raman (RR) spectrum of the N2ase MoFe protein. This approach allows us to outline and assign vibrational modes having relevance to the catalytic activity of N2ase. In particular, the 226cm(-1) band is assigned as a potential 'promoting vibration' in the H-atom transfer (or proton-coupled electron transfer) processes that are an essential feature of N2ase catalysis. The results demonstrate that high-quality room-temperature solution data can be obtained on the MoFe protein by the FPPS technique and that these data provide added insight to the motions and possible operation of this protein and its catalytic prosthetic group. PMID:26343576

  17. Low frequency dynamics of the nitrogenase MoFe protein via femtosecond pump probe spectroscopy - Observation of a candidate promoting vibration.

    PubMed

    Maiuri, Margherita; Delfino, Ines; Cerullo, Giulio; Manzoni, Cristian; Pelmenschikov, Vladimir; Guo, Yisong; Wang, Hongxin; Gee, Leland B; Dapper, Christie H; Newton, William E; Cramer, Stephen P

    2015-12-01

    We have used femtosecond pump-probe spectroscopy (FPPS) to study the FeMo-cofactor within the nitrogenase (N2ase) MoFe protein from Azotobacter vinelandii. A sub-20-fs visible laser pulse was used to pump the sample to an excited electronic state, and a second sub-10-fs pulse was used to probe changes in transmission as a function of probe wavelength and delay time. The excited protein relaxes to the ground state with a ~1.2ps time constant. With the short laser pulse we coherently excited the vibrational modes associated with the FeMo-cofactor active site, which are then observed in the time domain. Superimposed on the relaxation dynamics, we distinguished a variety of oscillation frequencies with the strongest band peaks at ~84, 116, 189, and 226cm(-1). Comparison with data from nuclear resonance vibrational spectroscopy (NRVS) shows that the latter pair of signals comes predominantly from the FeMo-cofactor. The frequencies obtained from the FPPS experiment were interpreted with normal mode calculations using both an empirical force field (EFF) and density functional theory (DFT). The FPPS data were also compared with the first reported resonance Raman (RR) spectrum of the N2ase MoFe protein. This approach allows us to outline and assign vibrational modes having relevance to the catalytic activity of N2ase. In particular, the 226cm(-1) band is assigned as a potential 'promoting vibration' in the H-atom transfer (or proton-coupled electron transfer) processes that are an essential feature of N2ase catalysis. The results demonstrate that high-quality room-temperature solution data can be obtained on the MoFe protein by the FPPS technique and that these data provide added insight to the motions and possible operation of this protein and its catalytic prosthetic group.

  18. Intramolecular vibrational energy redistribution from a high frequency mode in the presence of an internal rotor: Classical thick-layer diffusion and quantum localization

    NASA Astrophysics Data System (ADS)

    Manikandan, Paranjothy; Keshavamurthy, Srihari

    2007-08-01

    We study the effect of an internal rotor on the classical and quantum intramolecular vibrational energy redistribution (IVR) dynamics of a model system with three degrees of freedom. The system is based on a Hamiltonian proposed by Martens and Reinhardt [J. Chem. Phys. 93, 5621 (1990)] to study IVR in the excited electronic state of para-fluorotoluene. We explicitly construct the state space and show, confirming the mechanism proposed by Martens and Reinhardt, that an excited high frequency mode relaxes via diffusion along a thick layer of chaos created by the low frequency-rotor interactions. However, the corresponding quantum dynamics exhibits no appreciable relaxation of the high frequency mode. We attribute the quantum suppression of the classical thick-layer diffusion to the rotor selection rules and, possibly, dynamical localization effects.

  19. 2D heterodyne-detected sum frequency generation study on the ultrafast vibrational dynamics of H{sub 2}O and HOD water at charged interfaces

    SciTech Connect

    Inoue, Ken-ichi; Singh, Prashant C.; Nihonyanagi, Satoshi; Tahara, Tahei; Yamaguchi, Shoichi

    2015-06-07

    Two-dimensional heterodyne-detected vibrational sum-frequency generation (2D HD-VSFG) spectroscopy is applied to study the ultrafast vibrational dynamics of water at positively charged aqueous interfaces, and 2D HD-VSFG spectra of cetyltrimethylammonium bromide (CTAB)/water interfaces in the whole hydrogen-bonded OH stretch region (3000 cm{sup −1} ≤ ω{sub pump} ≤ 3600 cm{sup −1}) are measured. 2D HD-VSFG spectrum of the CTAB/isotopically diluted water (HOD-D{sub 2}O) interface exhibits a diagonally elongated bleaching lobe immediately after excitation, which becomes round with a time constant of ∼0.3 ps due to spectral diffusion. In contrast, 2D HD-VSFG spectrum of the CTAB/H{sub 2}O interface at 0.0 ps clearly shows two diagonal peaks and their cross peaks in the bleaching region, corresponding to the double peaks observed at 3230 cm{sup −1} and 3420 cm{sup −1} in the steady-state HD-VSFG spectrum. Horizontal slices of the 2D spectrum show that the relative intensity of the two peaks of the bleaching at the CTAB/H{sub 2}O interface gradually change with the change of the pump frequency. We simulate the pump-frequency dependence of the bleaching feature using a model that takes account of the Fermi resonance and inhomogeneity of the OH stretch vibration, and the simulated spectra reproduce the essential features of the 2D HD-VSFG spectra of the CTAB/H{sub 2}O interface. The present study demonstrates that heterodyne detection of the time-resolved VSFG is critically important for studying the ultrafast dynamics of water interfaces and for unveiling the underlying mechanism.

  20. The acoustic power of a vibrating clamped circular plate revisited in the wide low frequency range using expansion into the radial polynomials.

    PubMed

    Rdzanek, Wojciech P

    2016-06-01

    This study deals with the classical problem of sound radiation of an excited clamped circular plate embedded into a flat rigid baffle. The system of the two coupled differential equations is solved, one for the excited and damped vibrations of the plate and the other one-the Helmholtz equation. An approach using the expansion into radial polynomials leads to results for the modal impedance coefficients useful for a comprehensive numerical analysis of sound radiation. The results obtained are accurate and efficient in a wide low frequency range and can easily be adopted for a simply supported circular plate. The fluid loading is included providing accurate results in resonance. PMID:27369144

  1. Computational tests of quantum chemical models for structures, vibrational frequencies, and heats of formation of molecules with phosphorus and sulfur atoms.

    PubMed

    Hahn, David K; RaghuVeer, Krishans S; Ortiz, J V

    2010-08-12

    The Gaussian-n, complete basis set, and Weizmann-1 quantum chemical models for heats of formation are applied to a set of molecules with relevance to the combustion or pyrolysis of chemical warfare materials. Most of these models generate standard deviations from experiment that are less than 2 kcal/mol. The structures and vibrational frequencies that are generated in the course of these calculations are in good agreement with experimental data. Detailed comparisons with respect to structural types indicate that the present computational models are likely to generate useful data for complex models of combustion and pyrolysis of chemical warfare materials.

  2. Vibrational analysis of the model complex (mu-edt)[Fe(CO)(3)](2) and comparison to iron-only hydrogenase: the activation scale of hydrogenase model systems.

    PubMed

    Galinato, Mary Grace I; Whaley, C Matthew; Lehnert, Nicolai

    2010-04-01

    reduced form of [FeFe] hydrogenase (H(red)), the nu(C=O) vibrational frequencies of (mu-edt)[Fe(CO)(3)](2) are higher in energy, indicating that the dinuclear iron core in (mu-edt)[Fe(CO)(3)](2) is less electron rich compared to H(red) in the actual enzyme. Finally, quantum yields for the photodecomposition of (mu-edt)[Fe(CO)(3)](2) have been determined.

  3. Vibrational Analysis of the Model Complex (μ-edt)[Fe(CO)3]2 and Comparison to Iron-only Hydrogenase: The Activation Scale of Hydrogenase Model Systems

    PubMed Central

    Galinato, Mary Grace I.; Whaley, C. Matthew; Lehnert, Nicolai

    2010-01-01

    Research on simple [FeFe] hydrogenase model systems of type (μ-S2R)[Fe(CO)3]2 (R = ethane, propane) which have been shown to function as robust electrocatalysts for proton reduction, provides a reference to understand the electronic and vibrational properties of the active site of [FeFe] hydrogenases and of more sophisticated model systems. In this study, the solution and solid Raman spectra of (μ-S2R)[Fe(CO)3]2 (R = ethane) and of the corresponding 13CO-labeled complex are presented and analyzed in detail, with focus on the ν(C=O) and ν(Fe-CO)/δ(Fe-C=O) vibrational regions. These regions are specifically important as vibrations involving CO ligands serve as probes for the ‘electron richness’ of low-valent transition metal centers and the geometric structures of the complexes. The obtained vibrational spectra have been completely assigned in terms of the ν(C=O), ν(Fe-CO) and δ(Fe-C=O) modes, and the force constants of the important C=O and Fe-CO bonds have been determined using our Quantum Chemistry Centered Normal Coordinate Analysis (QCC-NCA). In the 400–650 cm−1 region, 15 mixed ν(Fe-CO)/δ(Fe-C=O) modes have been identified. The most prominent Raman peaks at 454, 456 and 483 cm−1 correspond to a combination of ν(Fe-CO) stretching and δ(Fe-C=O) linear bending modes. The less intense peaks at 416 cm−1 and 419 cm−1 correspond to pure δ(Fe-C=O) linear bends. In the ν(C=O) region, the ν(C=O) normal modes at lower energy (1968 and 1964 cm−1) are almost pure equatorial (eq) ν(C=O)eq stretching vibrations, whereas the remaining four ν(C=O) normal modes show dominant (C=O)eq (2070 and 1961 cm−1) and (C=O)ax (2005 and 1979 cm−1; ax = axial) contributions. Importantly, an inverse correlation between the f(C=O)ax/eq and f(Fe-CO)ax/eq force constants is obtained, in agreement with the idea that the Fe(I)-CO bond in these types of complexes is dominated by π backdonation. Compared to the reduced form of [FeFe] hydrogenase (Hred), the ν(C=O

  4. The study of the effects of mechanical vibration at infrasound frequency on [(3)H]-thymidine incorporation into DNA of E. coli K-12.

    PubMed

    Martirosyan, Varsik; Baghdasaryan, Naira; Ayrapetyan, Sinerik

    2013-03-01

    The aim of the present work was to investigate the frequency-dependent effects of mechanical vibration at infrasound frequency (MV at IS frequency or MV) on E. coli K-12 growth by investigating the cell proliferation, using radioactive [(3)H]-thymidine assay. The frequency-dependent effects of MV were shown that it could either stimulate or inhibit the growth of microbes. However, the mechanism through which the MV effects affect the bacterial cells is not clear yet. It was suggested that the aqua medium can serve as a target through which the biological effect of MV on microbes could be realized. To check this hypothesis the frequency-dependent effect (2, 4, 6, 8, 10 Hz) of MV on the bacterial growth in cases of exposure the preliminary treated microbes-free medium and microbes containing medium were studied. It has been shown that MV at 4, 8, and 10 Hz frequency has inhibition effects, while at 2 and 6 Hz has stimulation effects on cell proliferation.

  5. The study of the effects of mechanical vibration at infrasound frequency on [(3)H]-thymidine incorporation into DNA of E. coli K-12.

    PubMed

    Martirosyan, Varsik; Baghdasaryan, Naira; Ayrapetyan, Sinerik

    2013-03-01

    The aim of the present work was to investigate the frequency-dependent effects of mechanical vibration at infrasound frequency (MV at IS frequency or MV) on E. coli K-12 growth by investigating the cell proliferation, using radioactive [(3)H]-thymidine assay. The frequency-dependent effects of MV were shown that it could either stimulate or inhibit the growth of microbes. However, the mechanism through which the MV effects affect the bacterial cells is not clear yet. It was suggested that the aqua medium can serve as a target through which the biological effect of MV on microbes could be realized. To check this hypothesis the frequency-dependent effect (2, 4, 6, 8, 10 Hz) of MV on the bacterial growth in cases of exposure the preliminary treated microbes-free medium and microbes containing medium were studied. It has been shown that MV at 4, 8, and 10 Hz frequency has inhibition effects, while at 2 and 6 Hz has stimulation effects on cell proliferation. PMID:23046076

  6. The electronic origin and vibrational levels of the first excited singlet state of isocyanic acid (HNCO)

    SciTech Connect

    Berghout, H. Laine; Crim, F. Fleming; Zyrianov, Mikhail; Reisler, Hanna

    2000-04-15

    The combination of vibrationally mediated photofragment yield spectroscopy, which excites molecules prepared in single vibrational states, and multiphoton fluorescence spectroscopy, which excites molecules cooled in a supersonic expansion, provides detailed information on the energetics and vibrational structure of the first excited singlet state (S{sub 1}) of isocyanic acid (HNCO). Dissociation of molecules prepared in individual vibrational states by stimulated Raman excitation probes vibrational levels near the origin of the electronically excited state. Detection of fluorescence from dissociation products formed by multiphoton excitation through S{sub 1} of molecules cooled in a supersonic expansion reveals the vibrational structure at higher energies. Both types of spectra show long, prominent progressions in the N-C-O bending vibration built on states with different amounts of N-C stretching excitation and H-N-C bending excitation. Analyzing the spectra locates the origin of the S{sub 1} state at 32 449{+-}20 cm{sup -1} and determines the harmonic vibrational frequencies of the N-C stretch ({omega}{sub 3}=1034{+-}20 cm{sup -1}), the H-N-C bend ({omega}{sub 4}=1192{+-}19 cm{sup -1}), and the N-C-O bend ({omega}{sub 5}=599{+-}7 cm{sup -1}), values that are consistent with several ab initio calculations. The assigned spectra strongly suggest that the N-C stretching vibration is a promoting mode for internal conversion from S{sub 1} to S{sub 0}. (c) 2000 American Institute of Physics.

  7. Theoretical studies on vibrational spectra of some mixed carbonyl-halide complexes of Osmium(II)

    NASA Astrophysics Data System (ADS)

    Jianying, Zhao; Yu, Zhang; Guodong, Tang; Longgen, Zhu

    2006-11-01

    The vibrational spectra of Os(CO) 62+ and some of its mixed carbonyl-halide complexes, cis-Os(CO) 2X 42-, fac-Os(CO) 3X 3- and Os(CO) 5X + (X = F, Cl, Br and I), have been systematically investigated by ab initio RHF and density functional B3LYP methods with LanL2DZ and SDD basis sets. The calculated vibrational frequencies of complexes Os(CO) 62+, cis-Os(CO) 2X 42- and fac-Os(CO) 3X 3- are evaluated via comparison with the experimental values. In infrared frequency region, the C-O stretching vibrational frequencies calculated at B3LYP level with two basis sets are in good agreement with the observed values with deviations less than 5%. In the far-infrared region, the B3LYP/SDD method achieved the best results with deviations less than 9% for Os-X stretching and less than 8% for Os-C stretching vibrational frequencies. The vibrational frequencies for Os(CO) 5X + that have not been experimentally reported were predicted.

  8. Research on relation between bending stress and characteristic frequency of H-shaped beam by free vibration deflection

    SciTech Connect

    Yoshida, Tsutomu; Watanabe, Takeshi

    2014-05-27

    In order to investigate a relation between a bending stress and a characteristic frequency of a beam, 4-point loading which had constant moment region was conducted to a beam with H shape configuration experimentally and numerically. H-shaped beam has many characteristic deformation modes. Axial tensile stress in the beam made its characteristic frequency higher, and compressive stress lower. In the experiment, some characteristic frequencies got higher by a bending stress, and the others stayed in a small frequency fluctuation. The distinction is anticipated as a capability to measure a bending stress of a beam by its characteristic frequencies.

  9. Correlation of observed and model vibrational frequencies for aqueous organic acids: UV resonance Raman spectra and molecular orbital calculations of benzoic, salicylic, and phthalic acids.

    PubMed

    Trout, Chad C; Tambach, T J; Kubicki, James D

    2005-09-01

    The aromatic carboxylic acids benzoic, salicylic and phthalic acid were used to study the interaction of soluble organics compounds with metal cations. To accomplish this, we have developed methods for studying the carboxylic acids using UV resonance Raman (UVRR) combined with molecular orbital density functional theory calculations. The pH values of the acid solutions were based on the pK(a)'s for the different acids to examine the neutral and charged species. Deprotonation of the organic acids was detectable down to 10(-4)M using UVRR (two orders of magnitude lower than previous vibrational spectroscopy studies). Limitations to decreasing the concentration lower using the current UVRR facilities are discussed. Two methods were used to calculate the optimized geometry and frequencies of the acids: explicit and continuum solvation. The frequencies from the experimental spectra were then compared to the theoretical results obtained from the two methods.

  10. Correlation of observed and model vibrational frequencies for aqueous organic acids: UV resonance Raman spectra and molecular orbital calculations of benzoic, salicylic, and phthalic acids

    NASA Astrophysics Data System (ADS)

    Trout, Chad C.; Tambach, T. J.; Kubicki, James D.

    2005-09-01

    The aromatic carboxylic acids benzoic, salicylic and phthalic acid were used to study the interaction of soluble organics compounds with metal cations. To accomplish this, we have developed methods for studying the carboxylic acids using UV resonance Raman (UVRR) combined with molecular orbital density functional theory calculations. The pH values of the acid solutions were based on the p Ka's for the different acids to examine the neutral and charged species. Deprotonation of the organic acids was detectable down to 10 -4 M using UVRR (two orders of magnitude lower than previous vibrational spectroscopy studies). Limitations to decreasing the concentration lower using the current UVRR facilities are discussed. Two methods were used to calculate the optimized geometry and frequencies of the acids: explicit and continuum solvation. The frequencies from the experimental spectra were then compared to the theoretical results obtained from the two methods.

  11. Shaping frequency response of a vibrating plate for passive and active control applications by simultaneous optimization of arrangement of additional masses and ribs. Part I: Modeling

    NASA Astrophysics Data System (ADS)

    Wrona, Stanislaw; Pawelczyk, Marek

    2016-03-01

    An ability to shape frequency response of a vibrating plate according to precisely defined demands has a very high practical potential. It can be applied to improve acoustic radiation of the plate for required frequencies or enhance acoustic isolation of noise barriers and device casings by using both passive and active control. The proposed method is based on mounting severaladditional ribs and masses (passive and/or active) to the plate surface at locations followed from an optimization process. This paper, Part I, concerns derivation of a mathematical model of the plate with attached elements in the function of their shape and placement. The model is validated by means of simulations and laboratory experiments, and compared with models known from the literature. This paper is followed by a companion paper, Part II, where the optimization process is described. It includes arrangement of passive elements as well as actuators and sensors to improve controllability and observability measures, if active control is concerned.

  12. Effect of temperature on the low-frequency vibrational spectrum and relative structuring of hydration water around a single-stranded DNA.

    PubMed

    Chakraborty, Kaushik; Bandyopadhyay, Sanjoy

    2015-01-01

    Molecular dynamics simulations of the single-stranded DNA oligomer (5'-CGCGAAT TCGCG-3') in aqueous solution have been carried out at different temperatures between 160 K and 300 K. The effects of temperature on the low-frequency vibrational spectrum and local structural arrangements of water molecules hydrating the DNA strand have been explored in detail. The low-frequency density of states distributions reveal that increasingly trapped transverse water motions play a dominant role in controlling the band corresponding to O⋯O⋯O bending or transverse oscillations of hydration water at supercooled temperatures. In addition, presence of a broad band around 260 (±20) cm(-1) under supercooled conditions indicates transformation from high density liquid-like structuring of hydration water at higher temperatures to that of a low density liquid at lower temperatures. It is found that long-range correlations between the supercooled hydration water molecules arise due to such local structural transition around the DNA oligomer.

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

    PubMed

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

    2014-09-01

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

  14. Why fluorination of the polar heads reverses the positive sign of the dipole potential of Langmuir monolayers: a vibrational sum frequency spectroscopic study.

    PubMed

    Karageorgiev, Peter; Petrov, Jordan G; Motschmann, Hubert; Moehwald, Helmuth

    2013-04-16

    Natural nonionic amphiphiles forming monolayers, bilayers, micelles, or biomembranes create a positive dipole potential at the boundary with water. In a series of papers we have reported on Langmuir monolayers with CF3 terminals of the polar heads, which show a negative surface dipole potential ΔV (Petrov , J. G.; Andreeva, T. D.; Kurt, D. K.; Möhwald, H. J. Phys. Chem. B 2005, 109, 14102). Here we use vibrational sum frequency spectroscopy (SF) to study the origin of the opposite ΔV signs of Langmuir films of CH3(CH2)20COCH2CH3 (ethyl ether, EE) and CH3(CH2)20COCH2CF3 (fluorinated ethyl ether, FEE). The vibrational sum frequency spectra are recorded at the same film density of the S-phase of the EE and FEE monolayers and analyzed in the spectral regions of OH, COC, CH3, and CF3 stretching vibrations because these functional groups could be responsible for the different dipole potentials. We compare the rearrangement of the pure water surface by EE and FEE monolayers and the conformations of EE and FEE polar heads. The analysis is performed according to the three-capacitor model of the dipole potential of Langmuir monolayers (Demchak, R. T.; Fort, T., Jr. J. Colloid Interface Sci. 1974, 46, 191). The results show that reversal of the ΔV sign caused by fluorination of the polar heads originates from the upward-oriented CF3 terminals of the FEE heads, whose negative normal dipole moment component determines the negative dipole potential of the FEE monolayer.

  15. Characterization of the strongly coupled, low-frequency vibrational modes of the special pair of photosynthetic reaction centers via isotopic labeling of the cofactors

    SciTech Connect

    Czarnecki, K.; Diers, J.R.; Bocian, D.F.; Chynwat, V.; Erickson, J.P.; Frank, H.A.

    1997-01-15

    Low-frequency (50-425-cm{sup -1}), near-infrared-excitation resonance Raman (RR) spectra are reported for bacterial photosynthetic reaction centers (RCs) from Rhodobacter sphaeroides in which the bacteriochlorophyll (BChl) and bacteriopheophytin (BPh) cofactors are labeled with {sup 15}N or {sup 26}Mg. The focus of the study is the identification of the very low-frequency modes of the dimer of BChls (P) which are strongly coupled to the P{sup *} electronic transition which initiates the primary charge separation process in RCs. In order to gain a complete picture of the vibrational characteristics, the low-frequency RR spectra of the accessory BChls and the BPhs were examined in addition to those of P. The RR spectra of the isotopically labeled cofactors in the RCs were compared with one another and with the spectra obtained for solid-film samples of isolated, isotopically labeled BChl and BPh. Based on these comparisons and the predictions of semiempirical normal coordinate calculations, a self-consistent set of assignments has been developed for all the RR active modes of the different BChl and BPh cofactors in the RC which are observed in the very low-frequency regime (50-250 cm{sup -1}). The assignments indicate that the strongly coupled, low-frequency modes of P all involve either deformations localized on pyrrole ring I or the macrocycle core. 45 refs., 10 figs., 3 tabs.

  16. Comparative study of time-dependent effects of 4 and 8 Hz mechanical vibration at infrasound frequency on E. coli K-12 cells proliferation.

    PubMed

    Martirosyan, Varsik; Ayrapetyan, Sinerik

    2015-01-01

    The aim of the present work is to study the time-dependent effects of mechanical vibration (MV) at infrasound (IS) frequency at 4 and 8 Hz on E. coli K-12 growth by investigating the cell proliferation, using radioactive [(3)H]-thymidine assay. In our previous work it was suggested that the aqua medium can serve as a target through which the biological effect of MV on microbes could be realized. At the same time it was shown that microbes have mechanosensors on the surface of the cells and can sense small changes of the external environment. The obtained results were shown that the time-dependent effects of MV at 4 and 8 Hz frequency could either stimulate or inhibit the growth of microbes depending from exposure time. It more particularly, the invention relates to a method for controlling biological functions through the application of mechanical vibration, thus making it possible to artificially control the functions of bacterial cells, which will allow us to develop method that can be used in agriculture, industry, medicine, biotechnology to control microbial growth.

  17. Molecular structure, Normal Coordinate Analysis, harmonic vibrational frequencies, Natural Bond Orbital, TD-DFT calculations and biological activity analysis of antioxidant drug 7-hydroxycoumarin

    NASA Astrophysics Data System (ADS)

    Sebastian, S.; Sylvestre, S.; Jayarajan, D.; Amalanathan, M.; Oudayakumar, K.; Gnanapoongothai, T.; Jayavarthanan, T.

    2013-01-01

    In this work, we report harmonic vibrational frequencies, molecular structure, NBO and HOMO, LUMO analysis of Umbelliferone also known as 7-hydroxycoumarin (7HC). The optimized geometric bond lengths and bond angles obtained by computation (monomer and dimmer) shows good agreement with experimental XRD data. Harmonic frequencies of 7HC were determined and analyzed by DFT utilizing 6-311+G(d,p) as basis set. The assignments of the vibrational spectra have been carried out with the help of Normal Coordinate Analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). The change in electron density (ED) in the σ* and π* antibonding orbitals and stabilization energies E(2) have been calculated by Natural Bond Orbital (NBO) analysis to give clear evidence of stabilization originating in the hyperconjugation of hydrogen-bonded interaction. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The simulated spectra satisfactorily coincides with the experimental spectra. Microbial activity of studied compounds was tested against Staphylococcus aureus, Streptococcus pyogenes, Bacillus subtilis, Escherichia coli, Psuedomonas aeruginosa, Klebsiella pneumoniae, Proteus mirabilis, Shigella flexneri, Salmonella typhi and Enterococcus faecalis.

  18. Comparative study of time-dependent effects of 4 and 8 Hz mechanical vibration at infrasound frequency on E. coli K-12 cells proliferation.

    PubMed

    Martirosyan, Varsik; Ayrapetyan, Sinerik

    2015-01-01

    The aim of the present work is to study the time-dependent effects of mechanical vibration (MV) at infrasound (IS) frequency at 4 and 8 Hz on E. coli K-12 growth by investigating the cell proliferation, using radioactive [(3)H]-thymidine assay. In our previous work it was suggested that the aqua medium can serve as a target through which the biological effect of MV on microbes could be realized. At the same time it was shown that microbes have mechanosensors on the surface of the cells and can sense small changes of the external environment. The obtained results were shown that the time-dependent effects of MV at 4 and 8 Hz frequency could either stimulate or inhibit the growth of microbes depending from exposure time. It more particularly, the invention relates to a method for controlling biological functions through the application of mechanical vibration, thus making it possible to artificially control the functions of bacterial cells, which will allow us to develop method that can be used in agriculture, industry, medicine, biotechnology to control microbial growth. PMID:24725172

  19. Interfacial Water Structure and Cation Binding with the Dppc Phosphate at Air /aqueous Interfaces Studied by Vibrational Sum Frequency Generation Spectroscopy

    NASA Astrophysics Data System (ADS)

    Hua, Wei; Allen, Heather C.

    2012-06-01

    Molecular-level knowledge of water structure and cation binding specificity to lipid headgroups at lipid/water interfaces plays a key role in many relevant chemical, biological, and environmental processes. To obtain information on the molecular organization at aqueous interfaces, vibrational sum frequency generation (VSFG) has been applied extensively as an interface-specific technique. Dipalmitoylphosphocholine (DPPC) is a major component of cell membranes and has been used as a proxy for the organic coating on fat-coated aerosols. In the present work, in addition to conventional VSFG studies on cation interaction with the phosphate headgroup moiety of DPPC, we employ phase-sensitive vibrational sum frequency generation (PS-VSFG) to investigate the average direction of the transition dipole moment of interfacial water molecules. The average orientation of water structure at DPPC/water interfaces is inferred. DPPC orients interfacial water molecules on average with their net transition dipole moment pointing towards the surface. The influence of Na+, K+, Mg2+, Ca2+ is identified in regard to interfacial water structure and DPPC headgroup organization. Ca2+ is observed to have greater impact on the water structure and a unique binding affinity to the phosphate headgroup relative to other cations tested. In highly concentrated Ca2+ regimes the already disturbed interfacial hydrogen-bonding network reorganizes to resemble that of the neat salt solution interface.

  20. Measurement of vibrational, gas, and rotational temperatures of H2 (X1 Σg+) in radio frequency inductive discharge plasma by multiplex coherent anti-Stokes Raman scattering spectroscopy technique

    NASA Astrophysics Data System (ADS)

    Shakhatov, V. A.; De Pascale, O.; Capitelli, M.; Hassouni, K.; Lombardi, G.; Gicquel, A.

    2005-02-01

    Translational, rotational, and vibrational temperatures of H2 in radio frequency inductive discharge plasmas at pressures and power release ranges, respectively, of 0.5-8 torr and 0.5-2W/cm3 have been measured by using multiplex coherent anti-Stokes Raman scattering (CARS) spectroscopy. Computational codes have been developed to determine the rotational and vibrational temperatures and to analyze H2 CARS spectrum for nonequilibrium conditions. The results show a decrease of the vibrational temperature from 4250 to 2800 K by increasing the pressure from 0.5 to 8 torr and a corresponding increase of the rotational temperature from 525 to 750 K.

  1. An Indirect Mixed-Sensitivity Approach to Microgravity Vibration Isolation: The Exploitation of Kinematic Coupling In Frequency-Weighting Design-Filter Selections

    NASA Technical Reports Server (NTRS)

    Hampton, R. David; Whorton, Mark S.

    2000-01-01

    Many space science experiments need an active isolation system to provide them with the requisite microgravity environment. The isolation systems planned for use with the International Space Station have been appropriately modeled using relative position, relative velocity, and acceleration states. In theory, frequency design filters can be applied to these state-space models, in order to develop optimal H, or mixed-norm controllers with desired stability- and performance characteristics. In practice. however, the kinematic coupling among the various states can lead, through the associated frequency-weighting-filters, to conflicting demands on the Riccati design "machinery." The results can be numerically ill-conditioned regulator and estimator Riccati equations and/or reduced intuition in the design process. In addition, kinematic coupling can result in a redundancy in the demands imposed by the frequency weights. Failure properly to account for this type of coupling can lead to an unnecessary increase in controller dimensionality and, in turn, controller complexity. This paper suggests a rational approach to the assignment of frequency weighting design filters, in the presence of the kinematic coupling among states that exists in the microgravity vibration isolation problem.

  2. An Indirect Mixed-Sensitivity Approach to Microgravity Vibration Isolation: The Exploitation of Kinematic Coupling In Frequency-weighting Design-Filter Selections

    NASA Technical Reports Server (NTRS)

    Hampton, R. David; Whorton, Mark S.

    2000-01-01

    Many space-science experiments need an active isolation system to provide them with the requisite microgravity environment. The isolation systems planned for use with the International Space Station have been appropriately modeled using relative position relative velocity, and acceleration states. In theory, frequency-weighting design filters can be applied to these state-space models, in order to develop optimal H2 or mixed-norm controllers with desired stability and performance characteristics. In practice, however, the kinematic coupling among the various states can lead, through the associated frequency-weighting-filters, to conflicting demands on the Riccati design "machinery." The results can be numerically ill-conditioned regulator and estimator Riccati equations and/or reduced intuition in the design process. In addition, kinematic coupling can result in a redundancy in the demands imposed by the frequency weights. Failure properly to account for this type of coupling can lead to an unnecessary increase in controller dimensionality and, in turn, controller complexity. This paper suggests a rational approach to the assignment of frequency-weighting design filters, in the presence of the kinematic coupling among states that exists in the microgravity vibration isolation problem.

  3. Orbital-optimized coupled-electron pair theory and its analytic gradients: Accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions

    NASA Astrophysics Data System (ADS)

    Bozkaya, Uǧur; Sherrill, C. David

    2013-08-01

    Orbital-optimized coupled-electron pair theory [or simply "optimized CEPA(0)," OCEPA(0), for short] and its analytic energy gradients are presented. For variational optimization of the molecular orbitals for the OCEPA(0) method, a Lagrangian-based approach is used along with an orbital direct inversion of the iterative subspace algorithm. The cost of the method is comparable to that of CCSD [O(N6) scaling] for energy computations. However, for analytic gradient computations the OCEPA(0) method is only half as expensive as CCSD since there is no need to solve the λ2-amplitude equation for OCEPA(0). The performance of the OCEPA(0) method is compared with that of the canonical MP2, CEPA(0), CCSD, and CCSD(T) methods, for equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions between radicals. For bond lengths of both closed and open-shell molecules, the OCEPA(0) method improves upon CEPA(0) and CCSD by 25%-43% and 38%-53%, respectively, with Dunning's cc-pCVQZ basis set. Especially for the open-shell test set, the performance of OCEPA(0) is comparable with that of CCSD(T) (ΔR is 0.0003 Å on average). For harmonic vibrational frequencies of closed-shell molecules, the OCEPA(0) method again outperforms CEPA(0) and CCSD by 33%-79% and 53%-79%, respectively. For harmonic vibrational frequencies of open-shell molecules, the mean absolute error (MAE) of the OCEPA(0) method (39 cm-1) is fortuitously even better than that of CCSD(T) (50 cm-1), while the MAEs of CEPA(0) (184 cm-1) and CCSD (84 cm-1) are considerably higher. For complete basis set estimates of hydrogen transfer reaction energies, the OCEPA(0) method again exhibits a substantially better performance than CEPA(0), providing a mean absolute error of 0.7 kcal mol-1, which is more than 6 times lower than that of CEPA(0) (4.6 kcal mol-1), and comparing to MP2 (7.7 kcal mol-1) there is a more than 10-fold reduction in errors. Whereas the MAE for the CCSD method is only 0.1 kcal

  4. Orbital-optimized coupled-electron pair theory and its analytic gradients: accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions.

    PubMed

    Bozkaya, Uğur; Sherrill, C David

    2013-08-01

    Orbital-optimized coupled-electron pair theory [or simply "optimized CEPA(0)," OCEPA(0), for short] and its analytic energy gradients are presented. For variational optimization of the molecular orbitals for the OCEPA(0) method, a Lagrangian-based approach is used along with an orbital direct inversion of the iterative subspace algorithm. The cost of the method is comparable to that of CCSD [O(N(6)) scaling] for energy computations. However, for analytic gradient computations the OCEPA(0) method is only half as expensive as CCSD since there is no need to solve the λ2-amplitude equation for OCEPA(0). The performance of the OCEPA(0) method is compared with that of the canonical MP2, CEPA(0), CCSD, and CCSD(T) methods, for equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions between radicals. For bond lengths of both closed and open-shell molecules, the OCEPA(0) method improves upon CEPA(0) and CCSD by 25%-43% and 38%-53%, respectively, with Dunning's cc-pCVQZ basis set. Especially for the open-shell test set, the performance of OCEPA(0) is comparable with that of CCSD(T) (ΔR is 0.0003 Å on average). For harmonic vibrational frequencies of closed-shell molecules, the OCEPA(0) method again outperforms CEPA(0) and CCSD by 33%-79% and 53%-79%, respectively. For harmonic vibrational frequencies of open-shell molecules, the mean absolute error (MAE) of the OCEPA(0) method (39 cm(-1)) is fortuitously even better than that of CCSD(T) (50 cm(-1)), while the MAEs of CEPA(0) (184 cm(-1)) and CCSD (84 cm(-1)) are considerably higher. For complete basis set estimates of hydrogen transfer reaction energies, the OCEPA(0) method again exhibits a substantially better performance than CEPA(0), providing a mean absolute error of 0.7 kcal mol(-1), which is more than 6 times lower than that of CEPA(0) (4.6 kcal mol(-1)), and comparing to MP2 (7.7 kcal mol(-1)) there is a more than 10-fold reduction in errors. Whereas the MAE for the CCSD method is

  5. Low-magnitude high-frequency vibration enhanced mesenchymal stem cell recruitment in osteoporotic fracture healing through the SDF-1/CXCR4 pathway.

    PubMed

    Wei, F Y; Chow, S K; Leung, K S; Qin, J; Guo, A; Yu, O L; Li, G; Cheung, W H

    2016-01-01

    Low-magnitude high-frequency vibration (LMHFV) has been proven to promote osteoporotic fracture healing. Mechanical stimulation was reported to enhance SDF-1/CXCR4 signalling in mesenchymal stem cells (MSCs). We hypothesised that LMHFV promoted osteoporotic fracture healing by enhancing MSC migration through the SDF-1/CXCR4 pathway. 152 ovariectomised SD-rats received closed femoral fracture in groups of vibration+MSC (VMG) (20 min/d, 5 d/week), vibration+MSC+AMD3100 (VMAG; AMD, a CXCR4 inhibitor) (1 mg/kg/d, intraperitoneal), MSC (MG) (1 × 106 MSC, intracardiac) or control (CG) for a treatment duration of 2, 4 or 8 weeks. MSC migration was evaluated by ex-vivo green fluorescent protein signal in the callus; and fracture healing was examined by weekly radiographs, endpoint computed-tomography and mechanical test. At week-2 and week-4, ex-vivo callus GFP intensity of VMG was significantly higher than other groups (p < 0.05). From week-2 to week-3, both callus width and callus area in VMG were significantly larger; and from week-7 to week-8, smaller than other groups (p < 0.05). At week-8, high-density bone volume fraction, bone volume fraction, bone mineral density and stiffness in VMG were significantly higher than other 3 groups (p < 0.05). This study demonstrated that LMHFV promoted MSC migration and fracture healing in osteoporotic rats. This effect was attenuated by CXCR4 inhibitor, providing strong evidence that SDF-1-mediated MSC migration was one of the important mechanisms through which LMHFV enhanced fracture healing. PMID:27215741

  6. C-O and O-H Bond Activation of Methanole by Lanthanum

    NASA Astrophysics Data System (ADS)

    Silva, Ruchira; Hewage, Dilrukshi; Yang, Dong-Sheng

    2012-06-01

    The interaction between methanol (CH_3OH) molecules and laser-vaporized La atoms resulted in the cleavage of C-O and O-H bonds and the formation of three major products, LaH_2O_2, LaCH_4O_2 and LaC_2H_6O_2, in a supersonic molecular beam. These products were identified by time-of-flight mass spectrometry, and their electronic spectra were obtained using mass-analyzed threshold ionization (MATI) spectroscopy. From the MATI spectra, adiabatic ionization energies of the three complexes were measured to be 40136 (5), 39366 (5) and 38685 (5) cm-1 for LaH_2O_2, LaCH_4O_2 and LaC_2H_6O_2, respectively. The ionization energies of these complexes decrease as the size of the coordinated organic fragments increases. The most active vibrational transitions of all three complexes were observed to be the M-O stretches in the ionic state. A metal-ligand bending mode with a frequency of 127 cm-1 was also observed for [LaH_2O_2]^+. However, the spectra of the other two complexes were less resolved, due to the existence of a large number of low frequency modes, which could be thermally excited even in the supersonic molecular beams, and of multiple rotational isomers formed by the free rotation of the methyl group in these systems. The electronic transitions responsible for the observed spectra were identified as ^1A_1 (C2v) ← ^2A_1 (C2v) for LaH_2O_2 and ^1A (C_1) ← ^2A (C_1) for LaCH_4O_2 and LaC_2H_6O_2.

  7. A STUDY OF FREQUENCY ANALYS IS METHODS FOR VIBRATION GENERATED BY IMPACT ON THE SURFACE OF THE CONCRETE

    NASA Astrophysics Data System (ADS)

    Iwano, Satoshi; Morihama, Kazumasa

    Impact Elastic Wave Method is a non destructive test method for concrete structures. In Impact Elastic Wave Method, Fast Fourier Transform (FFT) has mainly been used for measuring the frequency with which elastic wave is reflected between the opposite su rfaces of a concrete plate, and if the velocity of elastic wave is known, the thickness of concrete plat e can be calculated by this measured frequency. In this paper limitation of measuring by using FFT is discussed and other frequency analysis method that uses cross-correlation function and FFT is studied. As a result, the attenuation of reflected elastic wave was found to be the major drawback to determination of the frequency. In concrete plate whose thickness is 2m or greater, the thickness of concrete plate can not be measured by using FFT. On the other hand, the cross-correlation function that is cal culated by the initial portion of the waveform relate to the arrival time of the reflected elastic wave without influence of the attenuation. It was concluded that the frequency analysis method using cross-correlation function and FFT can be an effectual method for measuring the frequency and the thickness of concrete plate.

  8. Study of the adsorption of sodium dodecyl sulfate (SDS) at the air/water interface: targeting the sulfate headgroup using vibrational sum frequency spectroscopy.

    PubMed

    Johnson, C Magnus; Tyrode, Eric

    2005-07-01

    The surface sensitive technique vibrational sum frequency spectroscopy (VSFS), has been used to study the adsorption behaviour of SDS to the liquid/vapour interface of aqueous solutions, specifically targeting the sulfate headgroup stretches. In the spectral region extending from 980 to 1850 cm(-1), only the vibrations due to the SO(3) group were detectable. The fitted amplitudes for the symmetric SO(3) stretch observed at 1070 cm(-1) for the polarization combinations ssp and ppp, were seen to follow the adsorption isotherm calculated from surface tension measurements. The orientation of the sulfate headgroup in the concentration range spanning from 1.0 mM to above the critical micellar concentration (c.m.c.) was observed to remain constant within experimental error, with the pseudo-C(3) axis close to the surface normal. Furthermore, the effect of increasing amounts of sodium chloride at SDS concentrations above c.m.c. was also studied, showing an increase of approximately 12% in the fitted amplitude for the symmetric SO(3) stretch when increasing the ionic strength from 0 to 300 mM NaCl. Interestingly, the orientation of the SDS headgroup was also observed to remain constant within this concentration range and identical to the case without NaCl.

  9. A new optical parametric amplifier based on lithium thioindate used for sum frequency generation vibrational spectroscopic studies of the Amide I mode of an interfacial model peptide

    SciTech Connect

    York, Roger L.; Holinga, George J.; Guyer, Dean R.; McCrea, Keith R.; Ward, Robert S.; Somorjai, Gabor A.

    2008-05-03

    We describe a new optical parametric amplifier (OPA) that employs lithium thioindate, LiInS{sub 2} (LIS), to create tunable infrared light between 1500 cm{sup -1} and 2000 cm{sup -1}. The OPA based on LIS described within provides intense infrared light with a good beam profile relative to similar OPAs built on silver gallium sulfide, AgGaS{sub 2} (AGS), or silver gallium selenide, AgGaSe{sub 2} (AGSe). We have used the new LIS OPA to perform surface-specific sum frequency generation (SFG) vibrational spectroscopy of the amide I vibrational mode of a model peptide at the hydrophobic deuterated polystyrene (d{sub 8}-PS)-phosphate buffered saline interface. This model polypeptide (which is known to be an ?-helix in the bulk solution under the high ionic strength conditions employed here) contains hydrophobic leucyl (L) residues and hydrophilic lysyl (K) residues, with sequence Ac-LKKLLKLLKKLLKL-NH{sub 2}. The amide I mode at the d{sub 8}-PS-buffer interface was found to be centered around 1655 cm{sup -1}. This can be interpreted as the peptide having maintained its {alpha}-helical structure when adsorbed on the hydrophobic surface, although other interpretations are discussed.

  10. Adsorption of 4-picoline and piperidine to the hydrated SiO2 surface: probing the surface acidity with vibrational sum frequency generation spectroscopy.

    PubMed

    Liu, Dingfang; Ma, Gang; Allen, Heather C

    2005-04-01

    Vapor adsorption is an important process influencing the migration and the fate of many organic pollutants in the environment. In this study, vibrational sum frequency generation (SFG) spectroscopy was used to study the adsorption of two surface acidity probe molecules, 4-picoline (pKa = 5.94) and piperidine (pKa = 11.24), onto the amorphous SiO2 surface. The adsorption of 4-picoline onto the silica surface occurs by forming weak hydrogen bonds between the nitrogen atoms of 4-picoline molecules and the hydrogen atoms of surface silanol OH groups. Piperidine molecules are strongly chemisorbed onto the SiO2 surface through the protonation of piperidine molecules by surface silanol OH groups. The SFG results indicate that the surface acidity constant of silanol OH groups (pKa-(HOSi triple bond)) is in the range of 5.94-11.24 at the air/solid interface. Although this range of surface acidity constants is quite wide, it is possible to narrow it by choosing probe molecules with a smaller pKa range. Together with theoretical prediction methods, adsorption studies using vibrational SFG spectroscopy are capable of quantifying the surface acidity of mineral oxides by carefully choosing the acidity probe molecules.

  11. A new optical parametric amplifier based on lithium thioindate used for sum frequency generation vibrational spectroscopic studies of the amide I mode of an interfacial model peptide.

    PubMed

    York, Roger L; Holinga, George J; Guyer, Dean R; McCrea, Keith R; Ward, Robert S; Somorjai, Gabor A

    2008-09-01

    We describe a new optical parametric amplifier (OPA) that employs lithium thioindate, LiInS2 (LIS), to create tunable infrared light between 1500 cm(-1) and 2000 cm(-1). The OPA based on LIS described within provides intense infrared light with a good beam profile relative to similar OPAs built on silver gallium sulfide, AgGaS2 (AGS), or silver gallium selenide, AgGaSe2 (AGSe). We have used the new LIS OPA to perform surface-specific sum frequency generation (SFG) vibrational spectroscopy of the amide I vibrational mode of a model peptide at the hydrophobic deuterated polystyrene (d8-PS)-phosphate buffered saline interface. This model polypeptide (which is known to be an alpha-helix in the bulk solution under the high ionic strength conditions employed here) contains hydrophobic leucyl (L) residues and hydrophilic lysyl (K) residues, with sequence Ac-LKKLLKLLKKLLKL-NH2. The amide I mode at the d8-PS-buffer interface was found to be centered around 1655 cm(-1). This can be interpreted as the peptide having maintained its alpha-helical structure when adsorbed on the hydrophobic surface, although other interpretations are discussed. PMID:18801230

  12. Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn-Sham complete basis set limit.

    PubMed

    Buczek, Aneta; Kupka, Teobald; Broda, Małgorzata A; Żyła, Adriana

    2016-01-01

    In this work, regular convergence patterns of the structural, harmonic, and VPT2-calculated anharmonic vibrational parameters of ethylene towards the Kohn-Sham complete basis set (KS CBS) limit are demonstrated for the first time. The performance of the VPT2 scheme implemented using density functional theory (DFT-BLYP and DFT-B3LYP) in combination with two Pople basis sets (6-311++G** and 6-311++G(3df,2pd)), the polarization-consistent basis sets pc-n, aug-pc-n, and pcseg-n (n = 0, 1, 2, 3, 4), and the correlation-consistent basis sets cc-pVXZ and aug-cc-pVXZ (X = D, T, Q, 5, 6) was tested.The BLYP-calculated harmonic frequencies were found to be markedly closer than the B3LYP-calculated harmonic frequencies to the experimentally derived values, while the calculated anharmonic frequencies consistently underestimated the observed wavenumbers. The different basis set families gave very similar estimated values for the CBS parameters. The anharmonic frequencies calculated with B3LYP/aug-pc-3 were consistently significantly higher than those obtained with the pc-3 basis set; applying the aug-pcseg-n basis set family alleviated this problem. Utilization of B3LYP/aug-pcseg-n basis sets instead of B3LYP/aug-cc-pVXZ, which is computationally less expensive, is suggested for medium-sized molecules. Harmonic BLYP/pc-2 calculations produced fairly accurate ethylene frequencies. Graphical Abstract In this study, the performance of the VPT2 scheme implemented using density functional theory (DFT-BLYP and DFT-B3LYP) in combination with the polarization-consistent basis sets pc-n, aug-pc-n, and pcseg-n (n = 0, 1, 2, 3, 4), and the correlation-consistent basis sets cc-pVXZ and aug-cc-pVXZ (X = D, T, Q, 5, and 6) was tested. For the first time, we demonstrated regular convergence patterns of the structural, harmonic, and VPT2-calculated anharmonic vibrational parameters of ethylene towards the Kohn-Sham complete basis set (KS CBS) limit.

  13. Matrix photochemistry of syn-(chlorocarbonyl)sulfenyl bromide, syn-ClC(O)SBr: precursor to the novel species anti-ClC(O)SBr, syn-BrC(O)SCl, and BrSCl.

    PubMed

    Romano, R M; Védova, C O; Downs, A J; Greene, T M

    2001-06-20

    The vapor of (chlorocarbonyl)sulfenyl bromide, ClC(O)SBr, was isolated in solid Ar, Kr, N(2), and Ar doped with 5% CO at 15 K, and the matrix was subsequently irradiated with broad-band UV--visible light (200 < or = lambda < or = 800 nm), the changes being followed by reference to the IR spectrum of the matrix. The initial spectrum showed the vapor of ClC(O)SBr to consist of more than 99% of the syn form (with the C==O bond syn with respect to the S--Br bond) in equilibrium with less than 1% of the anti conformer. Irradiation caused various changes to occur. First, conformational randomization took place, leading to a roughly equimolar mixture of the two rotamers, and so affording the first spectroscopic characterization of an anti-ClC(O)S-containing compound. Simultaneously, the novel constitutional isomer syn-BrC(O)SCl was also formed. Continued photolysis resulted in the decay of all these species while revealing a third reaction channel, leading to the elimination of CO and the formation of the new triatomic sulfur halide BrSCl. The assignment of the IR bands to the different products was made on the basis of the usual criteria, taking account (i) of the effects of the naturally occurring isotopic pairs (35)Cl/(37)Cl and (79)Br/(81)Br, (ii) of the vibrational properties of related molecules, and (iii) of the properties predicted for the relevant molecules by quantum chemical calculations.

  14. The Vibrational Frequencies of CaO2, ScO2, and TiO2: A Comparison of Theoretical Methods

    NASA Technical Reports Server (NTRS)

    Rosi, Marzio; Bauschlicher, Charles W., Jr.; Chertihin, George V.; Andrews, Lester; Arnold, James O. (Technical Monitor)

    1997-01-01

    The vibrational frequencies of several states of CaO2, ScO2, and TiO2 are computed at using density functional theory (DFT), the Hatree-Fock approach, second order Moller-Plesset perturbation theory (MP2), and the complete-active-space self-consistent-field theory. Three different functionals are used in the DFT calculations, including two hybrid functionals. The coupled cluster singles and doubles approach including the effect of unlinked triples, determined using perturbation theory, is applied to selected states. The Becke-Perdew 86 functional appears to be the cost effective method of choice, although even this functional does not perform well for one state of CaO2. The MP2 approach is significantly inferior to the DFT approaches.

  15. Molecular ordering in layer-by-layer polyelectrolyte films studied by sum-frequency vibrational spectroscopy: the effects of drying procedures.

    PubMed

    Silva, Heurison S; Uehara, Thiers M; Bergamaski, Kleber; Miranda, Paulo B

    2008-07-01

    Sum-Frequency Vibrational Spectroscopy (SFVS) has been used to investigate the effect of nitrogen-flow drying on the molecular ordering of Layer-by-Layer (LbL) films of poly(allylamine hydrochloride) (PAH) alternated with poly(styrene sulfonate) (PSS). We find that films dried by spontaneous water evaporation are more ordered and homogeneous than films dried by nitrogen flow. The latter are quite inhomogeneous and may have regions with highly disordered polymer conformation. We propose that drying by spontaneous water evaporation reduces the effect of drag by the drying front, while during nitrogen-flow drying the fast evaporation of water "freezes" the disordered conformation of adsorbed polyelectrolyte molecules. These findings are important for many applications of LbL films, since device performance usually depends on film morphology and its molecular structure.

  16. Amine Chemistry at Aqueous Interfaces: The Study of Organic Amines in Neutralizing Acidic Gases at an Air/Water Surface Using Vibrational Sum Frequency Spectroscopy

    NASA Astrophysics Data System (ADS)

    McWilliams, L.; Wren, S. N.; Valley, N. A.; Richmond, G.

    2014-12-01

    Small organic bases have been measured in atmospheric samples, with their sources ranging from industrial processing to animal husbandry. These small organic amines are often highly soluble, being found in atmospheric condensed phases such as fogwater and rainwater. Additionally, they display acid-neutralization ability often greater than ammonia, yet little is known regarding their kinetic and thermodynamic properties. This presentation will describe the molecular level details of a model amine system at the vapor/liquid interface in the presence of acidic gas. We find that this amine system shows very unique properties in terms of its bonding, structure, and orientation at aqueous surfaces. The results of our studies using a combination of computation, vibrational sum frequency spectroscopy, and surface tension will report the properties inherent to these atmospherically relevant species at aqueous surfaces.

  17. Non-Gaussian statistics of amide I mode frequency fluctuation of N-methylacetamide in methanol solution: Linear and nonlinear vibrational spectra

    NASA Astrophysics Data System (ADS)

    Kwac, Kijeong; Lee, Hochan; Cho, Minhaeng

    2004-01-01

    By carrying out molecular dynamics simulations of an N-methylacetamide (NMA) in methanol solution, the amide I mode frequency fluctuation and hydrogen bonding dynamics were theoretically investigated. Combining an extrapolation formula developed from systematic ab initio calculation studies of NMA-(CH3OH)n clusters with a classical molecular dynamics simulation method, we were able to quantitatively describe the solvatochromic vibrational frequency shift induced by the hydrogen-bonding interaction between NMA and solvent methanol. It was found that the fluctuating amide I mode frequency distribution is notably non-Gaussian and it can be decomposed into two Gaussian peaks that are associated with two distinctively different solvation structures. The ensemble-average-calculated linear response function associated with the IR absorption is found to be oscillating, which is in turn related to the doublet amide I band shape. Numerically calculated infrared absorption spectra are directly compared with experiment and the agreement was found to be excellent. By using the Onsager's regression hypothesis, the rate constants of the interconversion process between the two solvation structures were obtained. Then, the nonlinear response functions associated with two-dimensional infrared pump-probe spectroscopy were simulated. The physics behind the two-dimensional line shape and origin of the cross peaks in the time-resolved pump-probe spectra is explained and the result is compared with 2D spectra experimentally measured recently by Woutersen et al. [S. Woutersen, Y. Mu, G. Stock, and P. Hamm, Chem. Phys. 266, 137 (2001)].

  18. Shaping frequency response of a vibrating plate for passive and active control applications by simultaneous optimization of arrangement of additional masses and ribs. Part II: Optimization

    NASA Astrophysics Data System (ADS)

    Wrona, Stanislaw; Pawelczyk, Marek

    2016-03-01

    It was shown in Part I that an ability to shape frequency response of a vibrating plate according to precisely defined demands has a very high practical potential. It can be used to improve acoustic radiation of the plate for required frequencies or enhance acoustic isolation of noise barriers and device casings. It can be used for both passive and active control. The proposed method is based on mounting several additional ribs and masses (passive and/or active) to the plate surface at locations followed from an optimisation process. In Part I a relevant model of such structure, as a function of arrangement of the additional elements was derived and validated. The model allows calculating natural frequencies and mode-shapes of the whole structure. The aim of this companion paper, Part II, is to present the second stage of the method. This is an optimization process that results in arrangement of the elements guaranteeing desired plate frequency response, and enhancement of controllability and observability measures. For that purpose appropriate cost functions, and constraints followed from technological feasibility are defined. Then, a memetic algorithm is employed to obtain a numerical solution with parameters of the arrangement. The optimization results are initially presented for simple cases to validate the method. Then, more complex scenarios are analysed with very special demands concerning the frequency response to present the full potential of the method. Subsequently, a laboratory experiment is presented and discussed. Finally, other areas of applications of the proposed method are shown and conclusions for future research are drawn.

  19. Catalyzed hydrogenation of nitrogen and ethylene on metal (Fe, Pt) single crystal surfaces and effects of coadsorption: A sum frequency generation vibrational spectroscopy study

    SciTech Connect

    Westerberg, Staffan Per Gustav

    2004-01-01

    High-pressure catalytic reactions and associated processes, such as adsorption have been studied on a molecular level on single crystal surfaces. Sum Frequency Generation (SFG) vibrational spectroscopy together with Auger Electron Spectroscopy (AES), Temperature Programmed Desorption (TPD) and Gas Chromatography (GC) were used to investigate the nature of species on catalytic surfaces and to measure the catalytic reaction rates. Special attention has been directed at studying high-pressure reactions and in particular, ammonia synthesis in order to identify reaction intermediates and the influence of adsorbates on the surface during reaction conditions. The adsorption of gases N2, H2, O2 and NH3 that play a role in ammonia synthesis have been studied on the Fe(111) crystal surface by sum frequency generation vibrational spectroscopy using an integrated Ultra-High Vacuum (UHV)/high-pressure system. SFG spectra are presented for the dissociation intermediates, NH2 (~3325 cm-1) and NH (~3235 cm-1) under high pressure of ammonia (200 Torr) on the clean Fe(111) surface. Addition of 0.5 Torr of oxygen to 200 Torr of ammonia does not significantly change the bonding of dissociation intermediates to the surface. However, it leads to a phase change of nearly 180° between the resonant and non-resonant second order non-linear susceptibility of the surface, demonstrated by the reversal of the SFG spectral features. Heating the surface in the presence of 200 Torr ammonia and 0.5 Torr oxygen reduces the oxygen coverage, which can be seen from the SFG spectra as another relative phase change of 180°. The reduction of the oxide is also supported by Auger electron spectroscopy. The result suggests that the phase change of the spectral features could serve as a sensitive indicator of the chemical environment of the adsorbates.

  20. Anharmonic coupling in molecular dynamics simulations of ligand vibrational relaxation in bound carbonmonoxy myoglobin.

    PubMed

    Devereux, Michael; Meuwly, Markus

    2009-10-01

    Vibrational relaxation of CO bound to myoglobin (MbCO) following photoexcitation is investigated using nonequilibrium molecular dynamics (MD) simulations. It is found that harmonic potential energy functions for bond vibrations are not suited to simultaneously and accurately describe vibrational de-excitation and the vibrational spectroscopy of the bound ligand. Only when anharmonic (e.g. Morse) potentials are introduced for both the C-O and the adjacent Fe-C(CO) bonds to allow anharmonic coupling, rapid (tens of ps) relaxation of the vibrationally excited CO is possible. To capture both relaxation and vibrational spectroscopy, the parameters of the potential energy functions are fitted by an interactive, nonlinear least-squares procedure using averages over multiple MD trajectories. The sensitivity of cooling rate to the difference in vibrational frequency between coupled modes is demonstrated. Potential cooling mechanisms are suggested, based on the sensitivity of the CO relaxation rate to changes in the force field parameters of local degrees of freedom. Accounting for quantum correction leads to relaxation rates around 20 ps, in good agreement with experiment. Finally, the importance of electronic effects is explored by fitting a 2D potential energy surface to ab initio data to describe the strengthening and weakening of the CO bond as a function of Fe-C(CO) bond length, and vice versa.

  1. Ab initio and DFT studies on vibrational spectra of some mixed carbonyl-halide complexes of ruthenium(II)

    NASA Astrophysics Data System (ADS)

    Zhang, Yu; Zhao, Jianying; Tang, Guodong; Zhu, Longgen

    2005-02-01

    The vibrational spectra of Ru(CO) 62+ and some of its mixed carbonyl-halide complexes, cis-Ru(CO) 2X 42-, fac-Ru(CO) 3X 3- and Ru(CO) 5X + (X = F, Cl, Br and I), have been systematically investigated by ab initio RHF and density functional B3LYP methods with LanL2DZ and SDD basis sets. The calculated vibrational frequencies of complexes Ru(CO) 62+, cis-Ru(CO) 2X 42- and fac-Ru(CO) 3X 3- are evaluated via comparison with the experimental values. In the infrared frequency region, the C-O stretching vibrational frequencies calculated at B3LYP level with two basis sets are in good agreement with the observed values with deviations less than 5%. In the far-infrared region, the B3LYP/SDD method achieved the best results with deviations less than 8% for Ru-X stretching and less than 2% for Ru-C stretching vibrational frequencies. The vibrational frequencies for Ru(CO) 5X + that have not been experimentally reported were predicted.

  2. Application of a modified complementary filtering technique for increased aircraft control system frequency bandwidth in high vibration environment

    NASA Technical Reports Server (NTRS)

    Garren, J. F., Jr.; Niessen, F. R.; Abbott, T. S.; Yenni, K. R.

    1977-01-01

    A modified complementary filtering technique for estimating aircraft roll rate was developed and flown in a research helicopter to determine whether higher gains could be achieved. Use of this technique did, in fact, permit a substantial increase in system frequency bandwidth because, in comparison with first-order filtering, it reduced both noise amplification and control limit-cycle tendencies.

  3. Can the state of platinum species be unambiguously determined by the stretching frequency of an adsorbed CO probe molecule?

    PubMed

    Aleksandrov, Hristiyan A; Neyman, Konstantin M; Hadjiivanov, Konstantin I; Vayssilov, Georgi N

    2016-08-10

    The paper addresses possible ambiguities in the determination of the state of platinum species by the stretching frequency of a CO probe, which is a common technique for characterization of platinum-containing catalytic systems. We present a comprehensive comparison of the available experimental data with our theoretical modeling (density functional) results of pertinent systems - platinum surfaces, nanoparticles and clusters as well as reduced or oxidized platinum moieties on a ceria support. Our results for CO adsorbed on-top on metallic Pt(0), with C-O vibrational frequencies in the region 2018-2077 cm(-1), suggest that a decrease of the coordination number of the platinum atom, to which CO is bound, by one lowers the CO frequency by about 7 cm(-1). This trend corroborates the Kappers-van der Maas correlation derived from the analysis of the experimental stretching frequency of CO adsorbed on platinum-containing samples on different supports. We also analyzed the effect of the charge of platinum species on the CO frequency. Based on the calculated vibrational frequencies of CO in various model systems, we concluded that the actual state of the platinum species may be mistaken based only on the measured value of the C-O vibrational frequency due to overlapping regions of frequencies corresponding to different types of species. In order to identify the actual state of platinum species one has to combine this powerful technique with other approaches. PMID:27444400

  4. Quartic force field-derived vibrational frequencies and spectroscopic constants for the isomeric pair SNO and OSN and isotopologues

    SciTech Connect

    Fortenberry, Ryan C.; Francisco, Joseph S.

    2015-08-28

    The SNO and OSN radical isomers are likely to be of significance in atmospheric and astrochemistry, but very little is known about their gas phase spectroscopic properties. State-of-the-art ab initio composite quartic force fields are employed to analyze the rovibrational features for both systems. Comparison to condensed-phase experimental data for SNO has shown that the 1566.4 cm{sup −1} ν{sub 1} N–O stretch is indeed exceptionally bright and likely located in this vicinity for subsequent gas phase experimental analysis. The OSN ν{sub 1} at 1209.4 cm{sup −1} is better described as the antisymmetric stretch in this molecule and is also quite bright. The full vibrational, rotational, and rovibrational data are provided for SNO and OSN and their single {sup 15}N, {sup 18}O, and {sup 34}S isotopic substitutions in order to give a more complete picture as to the chemical physics of these molecules.

  5. Theoretical study of the distal-side steric and electrostatic effects on the vibrational characteristics of the FeCO unit of the carbonylheme proteins and their models.

    PubMed Central

    Kushkuley, B; Stavrov, S S

    1996-01-01

    The vibronic theory of activation and quantum chemical intermediate neglect of differential overlap (INDO) calculations are used to study the activation of carbon monoxide (change of the C-O bond index and force field constant) by the imidazole complex with heme in dependence on the distortion of the porphyrin ring, geometry of the CO coordination, iron-carbon and iron-imidazole distances, iron displacement out of the porphyrin plane, and presence of the charged groups in the heme environment. It is shown that the main contribution to the CO activation stems from the change in the sigma donation from the 5 sigma CO orbital to iron, and back-bonding from the iron to the 2 pi orbital of CO. It follows from the results that none of the studied distortions can explain, by itself, the wide variation of the C-O vibrational frequency in the experimentally studied model compounds and heme proteins. To study the dependence of the properties of the FeCO unit on the presence of charged groups in the heme environment, the latter are simulated by the homogeneous electric field and point charges of different magnitude and location. The results show that charged groups can strongly affect the strength of the C-O bond and its vibrational frequency. It is found that the charges located on the distal side of the heme plane can affect the Fe-C and C-O bond indexes (and, consequently, the Fe-C and C-O vibrational frequencies), both in the same and in opposite directions, depending on their position. The theoretical results allow us to understand the peculiarities of the effect of charged groups on the properties of the FeCO unit both in heme proteins and in their model compounds. Images FIGURE 2 PMID:8785279

  6. Specific features of low-frequency vibrational dynamics and low-temperature heat capacity of double-walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Avramenko, M. V.; Roshal, S. B.

    2016-05-01

    A continuous model has been constructed for low-frequency dynamics of a double-walled carbon nanotube. The formation of the low-frequency part of the phonon spectrum of a double-walled nanotube from phonon spectra of its constituent single-walled nanotubes has been considered in the framework of the proposed approach. The influence of the environment on the phonon spectrum of a single double-walled carbon nanotube has been analyzed. A combined method has been proposed for estimating the coefficients of the van der Waals interaction between the walls of the nanotube from the spectroscopic data and the known values of the elastic moduli of graphite. The low-temperature specific heat has been calculated for doublewalled carbon nanotubes, which in the field of applicability of the model ( T < 35 K) is substantially less than the sum of specific heats of two individual single-walled nanotubes forming it.

  7. Effect of Solvent Dielectric Constant and Acidity on the OH Vibration Frequency in Hydrogen-Bonded Complexes of Fluorinated Ethanols.

    PubMed

    Pines, Dina; Keinan, Sharon; Kiefer, Philip M; Hynes, James T; Pines, Ehud

    2015-07-23

    Infrared spectroscopy measurements were used to characterize the OH stretching vibrations in a series of similarly structured fluoroethanols, RCH2OH (R = CH3, CH2F, CHF2, CF3), a series which exhibits a systematic increase in the molecule acidity with increasing number of F atoms. This study, which expands our earlier efforts, was carried out in non-hydrogen-bonding solvents comprising molecules with and without a permanent dipole moment, with the former solvents being classified as polar solvents and the latter designated as nonpolar. The hydrogen bond interaction in donor-acceptor complexes formed in solution between the fluorinated ethanol H-donors and the H-acceptor base DMSO was investigated in relation to the solvent dielectric and to the differences ΔPA of the gas phase proton affinities (PAs) of the conjugate base of the fluorinated alcohols and DMSO. We have observed that νOH decreases as the acidity of the alcohol increases (ΔPA decreases) and that νOH varies inversely with ε, exhibiting different slopes for nonpolar and polar solvents. These 1/ε slopes tend to vary linearly with ΔPA, increasing with increasing acidity. These experimental findings, including the ΔPA trends, are described with our recently published two-state Valence Bond-based theory for acid-base H-bonded complexes. Lastly, the correlation of the alcohol's conjugate base PAs with Taft σ* values of the fluorinated ethyl groups CH(n)F(3-n)CH2- provides a connection of the inductive effects for these groups with the acidity parameter ΔPA associated with the H-bonded complexes.

  8. Acute and cumulative effects of focused high-frequency vibrations on the endocrine system and muscle strength.

    PubMed

    Iodice, Pierpaolo; Bellomo, Rosa Grazia; Gialluca, Glaugo; Fanò, Giorgio; Saggini, Raoul

    2011-06-01

    The purpose of this study was to evaluate the acute and long-term effects of local high-intensity vibration (HLV, f = 300 Hz) on muscle performance and blood hormone concentrations in healthy young men. Totally 18 subjects (cV group) were studied in two sessions, either without (control) or with HLV treatment. The protocol was the same on both control and test days, except that, in the second session, subjects underwent HLV treatment. Counter-movement jumping (CMJ), maximal isometric voluntary contraction (MVC) test, and hormonal levels were measured before the procedure, immediately thereafter, and 1 h later. To assess the long-term effects of HLV, the cV group was subjected to HLV on the leg muscles for 4 weeks, and a second group (cR group, n = 18) embarked upon a resistance training program. All subjects underwent an MVC test and an isokinetic (100 deg/s) test before training, 4 weeks after training, and 2 months after the end of training. The HLV protocol significantly increased the serum level of growth hormone (GH, P < 0.05) and creatine phosphokinase (CPK, P < 0.05), and decreased the level of cortisol (P < 0.05). None of GH, CPK or testosterone levels were altered in controls. There was a significant improvement in MVC (P < 0.05). After 4 weeks, both the cV and cR groups demonstrated significant improvement in MVC and isokinetic tests (P < 0.05). This increase persisted for at least 2 months. Our results indicate that HLV influences the levels of particular hormones and improves neuromuscular performance. Our results indicate that HLV has a long-term beneficial effect comparable to that of resistance training.

  9. Free vibrations of delaminated beams

    NASA Technical Reports Server (NTRS)

    Shen, M.-H. H.; Grady, J. E.

    1992-01-01

    Free vibration of laminated composite beams is studied. The effect of interply delaminations on natural frequencies and mode shapes is evaluated both analytically and experimentally. A generalized vibrational principle is used to formulate the equation of motion and associated boundary conditions for the free vibration of a composite beam with a delamination of arbitrary size and location. The effect of coupling between longitudinal vibration and bending vibration is considered. This coupling effect is shown to significantly affect the calculated natural frequencies and mode shapes of the delaminated beam.

  10. Vibration Propagation in Spider Webs

    NASA Astrophysics Data System (ADS)

    Hatton, Ross; Otto, Andrew; Elias, Damian

    Due to their poor eyesight, spiders rely on web vibrations for situational awareness. Web-borne vibrations are used to determine the location of prey, predators, and potential mates. The influence of web geometry and composition on web vibrations is important for understanding spider's behavior and ecology. Past studies on web vibrations have experimentally measured the frequency response of web geometries by removing threads from existing webs. The full influence of web structure and tension distribution on vibration transmission; however, has not been addressed in prior work. We have constructed physical artificial webs and computer models to better understand the effect of web structure on vibration transmission. These models provide insight into the propagation of vibrations through the webs, the frequency response of the bare web, and the influence of the spider's mass and stiffness on the vibration transmission patterns. Funded by NSF-1504428.

  11. Anomalous effective polarity of an air/liquid-mixture interface: a heterodyne-detected electronic and vibrational sum frequency generation study.

    PubMed

    Mondal, Sudip Kumar; Inoue, Ken-ichi; Yamaguchi, Shoichi; Tahara, Tahei

    2015-10-01

    We study the effective polarity of an air/liquid-mixture interface by using interface-selective heterodyne-detected electronic sum frequency generation (HD-ESFG) and vibrational sum frequency generation (HD-VSFG) spectroscopies. With water and N,N-dimethylformamide (DMF) chosen as two components of the liquid mixture, the bulk polarity of the mixture is controlled nearly arbitrarily by the mixing ratio. The effective polarity of the air/mixture interface is evaluated by HD-ESFG with a surface-active solvatochromic molecule used as a polarity indicator. Surprisingly, the interfacial effective polarity of the air/mixture interface increases significantly, when the bulk polarity of the mixture decreases (i.e. when the fraction of DMF increases). Judging from the hydrogen-bond structure at the air/mixture interface clarified by HD-VSFG, this anomalous change of the interfacial effective polarity is attributed to the interface-specific solvation structure around the indicator molecule at the air/mixture interface.

  12. Thermal Decoupling of Molecular-Relaxation Processes from the Vibrational Density of States at Terahertz Frequencies in Supercooled Hydrogen-Bonded Liquids.

    PubMed

    Sibik, Juraj; Elliott, Stephen R; Zeitler, J Axel

    2014-06-01

    At terahertz frequencies, the libration-vibration motions couple to the dielectric relaxations in disordered hydrogen-bonded solids. The interplay between these processes is still poorly understood, in particular at temperatures below the glass transition temperature, Tg, yet this behavior is of vital importance for the molecular mobility of such materials to remain in the amorphous phase. A series of polyhydric alcohols were studied at temperatures between 80 and 310 K in the frequency range of 0.2-3 THz using terahertz time-domain spectroscopy. Three universal features were observed in the dielectric losses, ϵ″(ν): (a) At temperatures well below the glass transition, ϵ″(ν) comprises a temperature-independent microscopic peak, which persists into the liquid phase and which is identified as being due to librational/torsional modes. For 0.65 Tg < T < Tg, additional thermally dependent contributions are observed, and we found strong evidence for its relation to the Johari-Goldstein secondary β-relaxation process. (b) Clear spectroscopic evidence is found for a secondary β glass transition at 0.65 Tg, which is not related to the fragility of the glasses. (c) At temperatures above Tg, the losses become dominated by primary α-relaxation processes. Our results show that the thermal changes in the losses seem to be underpinned by a universal change in the hydrogen bonding structure of the samples. PMID:26273882

  13. Hydration of Sulphobetaine (SB) and Tetra(ethylene glycol) (EG4)-Terminated Self-Assembled Monolayers Studied by Sum Frequency Generation (SFG) Vibrational Spectroscopy

    PubMed Central

    Stein, M. Jeanette; Weidner, Tobias; McCrea, Keith; Castner, David G.; Ratner, Buddy D.

    2010-01-01

    Sum frequency generation (SFG) vibrational spectroscopy is used to study the surface and the underlying substrate of both homogeneous and mixed self-assembled monolayers (SAMs) of 11-mercaptoundecyl-1-sulphobetainethiol (HS(CH2)11N+(CH3)2(CH2)3SO3−, SB) and 1-mercapto-11-undecyl tetra(ethylene glycol) (HS(CH2)11O(CH2CH2O)4OH, EG4) with an 11-mercapto-1-undecanol (HS(CH2)11OH, MCU) diluent. SFG results on the C–H region of the dry and hydrated SAMs gave an in situ look into the molecular orientation and suggested an approach to maximize signal-to-noise ratio on these difficult to analyze hydrophilic SAMs. Vibrational fingerprint studies in the 3000–3600 cm−1 spectral range for the SAMs exposed serially to air, water, and deuterated water revealed that a layer of tightly-bound structured water was associated with the surface of a non-fouling monolayer but was not present on a hydrophobic N-undecylmercaptan (HS(CH2)10CH3, UnD) control. The percentage of water retained upon submersion in D2O correlated well with the relative amount of protein that was previously shown to absorb onto the monolayers. These results provide evidence supporting the current theory regarding the role of a tightly-bound vicinal water layer in the protein resistance of a non-fouling group. PMID:19639981

  14. Effect of Low-Magnitude, High-Frequency Vibration Treatment on Retardation of Sarcopenia: Senescence-Accelerated Mouse-P8 Model.

    PubMed

    Guo, An-Yun; Leung, Kwok-Sui; Qin, Jiang-Hui; Chow, Simon Kwoon-Ho; Cheung, Wing-Hoi

    2016-08-01

    Sarcopenia-related falls and fall-related injuries in community-dwelling elderly people garnered more and more interest in recent years. Low-magnitude high-frequency vibration (LMHFV) was proven beneficial to musculoskeletal system and recommended for sarcopenia treatment. This study aimed to evaluate the effects of LMHFV on the sarcopenic animals and explore the mechanism of the stimulatory effects. Senescence-accelerated mouse P8 (SAMP8) mice at month 6 were randomized into control (Ctrl) and vibration (Vib) groups and the mice in the Vib group were given LMHFV (0.3 g, 20 min/day, 5 days/week) treatment. At months 0, 1, 2, 3, and 4 post-treatment, muscle mass, structure, and function were assessed. The potential proliferation capacity of the muscle was also evaluated by investigating satellite cells (SCs) pool and serum myostatin expression. At late stage, the mice in the Vib group showed higher muscle strength (month 4, p = 0.028). Generally, contractibility was significantly improved by LMHFV (contraction time [CT], p = 0.000; half-relaxation time [RT50], p = 0.000). Enlarged cross-sectional area of fiber type IIA was observed in the Vib group when compared with Ctrl group (p = 0.000). No significant difference of muscle mass was observed. The promotive effect of LMHFV on myoregeneration was reflected by suppressed SC pool reduction (month 3, p = 0.000; month 4, p = 0.000) and low myostatin expression (p = 0.052). LMHFV significantly improved the structural and functional outcomes of the skeletal muscle, hence retarding the progress of sarcopenia in SAMP8. It would be a good recommendation for prevention of the diseases related to skeletal muscle atrophy. PMID:26608404

  15. Sum Frequency Generation Vibrational Spectroscopy Studies on ModelPeptide Adsorption at the Hydrophobic Solid-Water and HydrophilicSolid-Water Interfaces

    SciTech Connect

    York, Roger L.

    2007-01-01

    Sum frequency generation (SFG) vibrational spectroscopy has been used to study the interfacial structure of several polypeptides and amino acids adsorbed to hydrophobic and hydrophilic surfaces under a variety of experimental conditions. Peptide sequence, peptide chain length, peptide hydrophobicity, peptide side-chain type, surface hydrophobicity, and solution ionic strength all affect an adsorbed peptide's interfacial structure. Herein, it is demonstrated that with the choice of simple, model peptides and amino acids, surface specific SFG vibrational spectroscopy can be a powerful tool to elucidate the interfacial structure of these adsorbates. Herein, four experiments are described. In one, a series of isosequential amphiphilic peptides are synthesized and studied when adsorbed to both hydrophobic and hydrophilic surfaces. On hydrophobic surfaces of deuterated polystyrene, it was determined that the hydrophobic part of the peptide is ordered at the solid-liquid interface, while the hydrophilic part of the peptide appears to have a random orientation at this interface. On a hydrophilic surface of silica, it was determined that an ordered peptide was only observed if a peptide had stable secondary structure in solution. In another experiment, the interfacial structure of a model amphiphilic peptide was studied as a function of the ionic strength of the solution, a parameter that could change the peptide's secondary structure in solution. It was determined that on a hydrophobic surface, the peptide's interfacial structure was independent of its structure in solution. This was in contrast to the adsorbed structure on a hydrophilic surface, where the peptide's interfacial structure showed a strong dependence on its solution secondary structure. In a third experiment, the SFG spectra of lysine and proline amino acids on both hydrophobic and hydrophilic surfaces were obtained by using a different experimental geometry that increases the SFG signal. Upon comparison of

  16. Computational Study on the Conformation and Vibration Frequencies of β-Sheet of ɛ-Polylysine in Vacuum

    PubMed Central

    Jia, Shiru; Mo, Zhiwen; Dai, Yujie; Zhang, Xiuli; Yang, Hongjiang; Qi, Yuhua

    2009-01-01

    Two oligomers, each containing 3 l-lysine residues, were used as model molecules for the simulation of the β-sheet conformation of ɛ-polylysine (ɛ-PLL) chains. Their C terminals were capped with ethylamine and N terminals were capped with α-l-aminobutanoic acid, respectively. The calculations were carried out with the hybrid two-level ONOIM (B3LYP/6-31G:PM3) computational chemistry method. The optimized conformation was obtained and IR frequencies were compared with experimental data. The result indicated that the two chains were winded around each other to form a distinct cyclohepta structure through bifurcated hydrogen bonds. The groups of amide and α-amidocyanogen coming from one chain and the carbonyl group from the other chain were involved in the cyclohepta structure. The bond angle of the bifurcated hydrogen bonds was 66.6°. The frequency analysis at ONIOM [B3LYP/6-31G (d):PM3] level showed the IR absorbances of the main groups, such as the amide and amidocyanogen groups, were in accordance with the experimental data. PMID:20111685

  17. Measuring Electrostatic Fields in Both Hydrogen Bonding and non-Hydrogen Bonding Environments using Carbonyl Vibrational Probes

    PubMed Central

    Fried, Stephen D.; Bagchi, Sayan; Boxer, Steven G.

    2013-01-01

    Vibrational probes can provide a direct read-out of the local electrostatic field in complex molecular environments, such as protein binding sites and enzyme active sites. This information provides an experimental method to explore the underlying physical causes of important biomolecular processes such as binding and catalysis. However, specific chemical interactions such as hydrogen bonds can have complicated effects on vibrational probes and confound simple electrostatic interpretations of their frequency shifts. We employ vibrational Stark spectroscopy along with infrared spectroscopy of carbonyl probes in different solvent environments and in Ribonuclease S to understand the sensitivity of carbonyl frequencies to electrostatic fields, including those due to hydrogen bonds. Additionally, we carried out molecular dynamics simulations to calculate ensemble-averaged electric fields in solvents and in Ribonuclease S, and found excellent correlation between calculated fields and vibrational frequencies. These data enabled the construction of a robust field-frequency calibration curve for the C=O vibration. The present results suggest that carbonyl probes are capable of quantitatively assessing the electrostatics of hydrogen bonding, making them promising for future study of protein function. PMID:23808481

  18. Vibration manual

    NASA Technical Reports Server (NTRS)

    Green, C.

    1971-01-01

    Guidelines of the methods and applications used in vibration technology at the MSFC are presented. The purpose of the guidelines is to provide a practical tool for coordination and understanding between industry and government groups concerned with vibration of systems and equipments. Topics covered include measuring, reducing, analyzing, and methods for obtaining simulated environments and formulating vibration specifications. Methods for vibration and shock testing, theoretical aspects of data processing, vibration response analysis, and techniques of designing for vibration are also presented.

  19. Vibrational spectra of cis and trans but-2-enes: assignments, isolated CH stretching frequencies and CH bond lengths

    NASA Astrophysics Data System (ADS)

    McKean, D. C.; Mackenzie, M. W.; Morrisson, A. R.; Lavalley, J. C.; Janin, A.; Fawcett, V.; Edwards, H. G. M.

    Infrared and Raman spectra have been obtained from 11 isotopomers of cis and trans but-2-enes in various phases ( c- and t-CH 3CHCHCH 3, CH 3CHCDCH 3, CD 3CHCHCD 3, CD 3CHCDCD 3, CD 3CDCDCD 3; c-CH 3CDCDCH 3). Nearly all the fundamentals are securely assigned. Isolated CH stretching frequencies ν isCH are observed or deduced from the spectra and used to predict CH bond lengths and dissociation energies. The olefinic CH and methyl CH s bonds are stronger in the cis compound than those in the trans, in keeping with substituent effects previously observed in propene, and with molecular mechanics predictions. Comparison of ν isCH values with local mode fifth overtone spectra for cis-CH 3CHCHCH 3 indicates that the part of the latter associated with the CH a bond cannot be readily interpreted.

  20. Measuring Vibrations With Nonvibration Sensors

    NASA Technical Reports Server (NTRS)

    Hill, Arthur J.

    1988-01-01

    Information about vibrations of structure and/or of nonvibration sensor attached to structure extracted from output of sensor. Sensor operated in usual way except, output fed to power-spectral-density analyzer. Vibrational components easily distinguishable in analyzer output because they have frequencies much higher than those of more-slowly-varying temperature, pressure, or other normally desired components. Spectral-analysis technique applied successfully to high-frequency resistance changes in output of platinum-wire resistance thermometer: vibrational peaks in resistance frequency spectrum confirmed by spectrum from accelerometer. Technique also showed predicted 17-kHz vibrational resonance in strain-guage-supporting beam in pressure sensor.

  1. Electronic damping of mechanical vibrations

    NASA Technical Reports Server (NTRS)

    Vasilyev, P.; Navitskas, A.

    1973-01-01

    The conditions required for measuring and recording the patterns of vibration of a process are discussed. It is stated that the frequency of the process being investigated must be an order of magnitude lower than the natural frequency of the sensitive receiving element for sufficient accuracy. The elastic element must damp so the frequency range of the vibrational patterns being investigated can be expanded. This is especially true of the tensile stresses of a moving signal carrier. A method is proposed for damping mechanical vibrations of elastic sensitive elements with semiconductor strain gages, based on electronic compensation of the natural vibrations. A schematic diagram is provided to show the conditions.

  2. Thermodynamics of Si-C-O system

    NASA Technical Reports Server (NTRS)

    Jacobson, N. S.; Opila, E. J.

    1993-01-01

    The Si-C-O predominance diagram, in conjunction with a free-energy minimum of the gas phase, has been used to explain several observations in the reactions of SiC and/or carbon with SiO2. In the predominance diagram, the axes are chosen as the primary activity units for carbon and oxygen. The predominance diagram shows only the stable condensed phases SiO2, SiC, carbon, and silicon. It also shows the isobars for SiO(g) and CO(g), which are the primary gas-phase species. Only the thermodynamics of the system is considered. The observations explained include the general adjustment of carbon-rich SiC to a free-energy minimum on the SiC/SiO2 coexistence line and the inability to form free silicon from SiO2 and carbon, except at very high temperatures.

  3. Vibrational Sum Frequency Study of the Influence of Water-Ionic Liquid Mixtures in the CO2 Electroreduction on Silver Electrodes

    NASA Astrophysics Data System (ADS)

    Garcia Rey, Natalia; Dlott, Dana

    2015-06-01

    Understand the molecular dynamics on buried electrodes under electrochemical transformations is of significant interest. There is a big gap of knowledge in the CO2 electroreduction mechanism due to the limitations to access and probe the liquid-metal interfaces [1,2]. Vibrational Sum Frequency Spectroscopy (VSFS) is a non-invasive and surface sensitive technique, with molecular level detection that can be used to probe electrochemical reactions occurring on the electrolyte-electrode interface [2]. We observed the CO2 electroreduction to CO in ionic liquids (ILs) on poly Ag using VSFS synchronized with cyclic voltammetry. In order to follow the CO2 reaction in situ on the ionic liquid-Ag interface; the CO, CO2 and imidazolium vibrational modes (resonant SFS) were monitored as a function of potential. We identified at which potential the CO was produced and how the EMIM-BF4 played an important role in the electron transfer to the CO2, lowering the CO2- energy barrier. A new approach to reveal the double layer dynamics to the electrostatic environment is presented by the study of the nonresonant sum frequency intensity as a function of the applied potential. By this method, we studied the influence of water-ionic liquid mixtures in the CO2 electroreduction on Ag electrode. We observed a shift to lower potentials in the CO2 electroreduction in water-ILs electrolyte. Previous studies in gas diffusion fuel cells have shown the CO2 electroreduction in a water-imidazolium-based ILs on Ag nanoparticles at lower overpotential [3]. Our VSFS study helps to understand the fundamental electrochemical mechanism, showing how the ILs structural transition influences the CO2 electroreduction. [1] Polyansky, D. E.; Electroreduction of Carbon Dioxide, 2014, Encyclopedia of Applied Electrochemistry, Springer New York, pag 431-437. [2] Bain, C. D.; J. Chem. Soc., Faraday Trans., 1995, 91, 1281. [3] Rosen, B. A. et al; Science, 2011, 334 (6056), 643. Rosen, B. A. et al.; J. electrochem

  4. Interpreting Vibrational Sum-frequency Spectra of Sulfur Dioxide at the Air/Water Interface: A Comprehensive Molecular Dynamics Study

    SciTech Connect

    Baer, Marcel; Mundy, Christopher J.; Chang, Tsun-Mei; Tao, Fu-Ming; Dang, Liem X.

    2010-06-01

    We investigated the solvation and spectroscopic properties of SO2 at the air/water interface using molecular simulation techniques. Molecular interactions from both Kohn-Sham (KS) density functional theory (DFT) and classical polarizable models were utilized to understand the properties of SO2:(H2O)x complexes in the vicinity of the air/water interface. The KS-DFT was included to allow comparisons with sum-frequency generation spectroscopy through the identification of surface SO2:(H2O)x complexes. Using our simulation results, we were able to develop a much more detailed picture for the surface structure of SO2 that is consistent with the spectroscopic data obtained Richmond and coworkers (J. Am. Chem. Soc. 127, 16806 (2005)). We also found many similarities and differences between to the two interaction potentials, including a noticeable weakness of the classical potential model in reproducing the asymmetric hydrogen bonding of water with SO2 due to its inability to account for SO2 resonance structures. This work was supported by the US Department of Energy Basic Energy Sciences' Chemical Sciences, Geosciences & Biosciences Division. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy.

  5. Jet spectroscopy of arylmethyl radicals in the visible region: assignment of low-frequency vibrational modes in diphenylmethyl and chlorodiphenylmethyl radicals.

    PubMed

    Tsuge, Masashi; Hamatani, Satoshi; Kawai, Akio; Tsuji, Kazuhide; Shibuya, Kazuhiko

    2006-01-14

    The D(1)-D(0) transitions of diphenylmethyl (DPM) and chlorodiphenylmethyl (CDPM) radicals were studied by laser induced fluorescence (LIF) spectroscopy in a supersonic jet. Laser induced fluorescence excitation and dispersed fluorescence (DF) spectra were obtained for DPM and CDPM radicals produced by ArF excimer laser (193 nm) photolyses of their chlorides. With the aid of the density functional theory (DFT) calculation, vibronic bands are assigned by comparing the observed LIF excitation spectra of the jet-cooled radicals with the single vibronic level DF spectra. Low-frequency vibrations of 55 and 53 cm(-1) in the ground and excited states, respectively, are assigned to the symmetric phenyl torsional mode of the DPM radical. The geometries of DPM in the ground and excited states are discussed with regards to observed spectra and DFT calculations. Similarly for the CDPM radical, symmetric phenyl torsional and Ph-C-Ph bending modes are assigned and the halogen-substitution effect in equilibrium geometry is discussed.

  6. Probing crystal structure and mesoscale assembly of cellulose microfibrils in plant cell walls, tunicate tests, and bacterial films using vibrational sum frequency generation (SFG) spectroscopy.

    PubMed

    Lee, Christopher M; Kafle, Kabindra; Park, Yong Bum; Kim, Seong H

    2014-06-14

    This study reports that the noncentrosymmetry and phase synchronization requirements of the sum frequency generation (SFG) process can be used to distinguish the three-dimensional organization of crystalline cellulose distributed in amorphous matrices. Crystalline cellulose is produced as microfibrils with a few nanometer diameters by plants, tunicates, and bacteria. Crystalline cellulose microfibrils are embedded in wall matrix polymers and assembled into hierarchical structures that are precisely designed for specific biological and mechanical functions. The cellulose microfibril assemblies inside cell walls are extremely difficult to probe. The comparison of vibrational SFG spectra of uniaxially-aligned and disordered films of cellulose Iβ nanocrystals revealed that the spectral features cannot be fully explained with the crystallographic unit structure of cellulose. The overall SFG intensity, the alkyl peak shape, and the alkyl/hydroxyl intensity ratio are sensitive to the lateral packing and net directionality of the cellulose microfibrils within the SFG coherence length scale. It was also found that the OH SFG stretch peaks could be deconvoluted to find the polymorphic crystal structures of cellulose (Iα and Iβ). These findings were used to investigate the cellulose crystal structure and mesoscale cellulose microfibril packing in intact plant cell walls, tunicate tests, and bacterial films.

  7. Studies of Heterogeneously Catalyzed Liquid-Phase Alcohol Oxidation on Platinum bySum-frequency Generation Vibrational Spectroscopy and Reaction Rate Measurements

    SciTech Connect

    Thompson, Christopher

    2014-05-15

    Compared to many branches of chemistry, the molecular level study of catalytically active surfaces is young. Only with the invention of ultrahigh vacuum technology in the past half century has it been possible to carry out experiments that yield useful molecular information about the reactive occurrences at a surface. The reason is two-fold: low pressure is necessary to keep a surface clean for an amount of time long enough to perform an experiment, and most atomic scale techniques that are surface speci c (x-ray photoelectron spectroscopy, electron energy loss spectroscopy, Auger electron spectroscopy, etc.) cannot be used at ambient pressures, because electrons, which act as chemical probes in these techniques, are easily scattered by molecules. Sum-frequency generation (SFG) vibrational spectroscopy is one technique that can provide molecular level information from the surface without the necessity for high vacuum. Since the advent of SFG as a surface spectroscopic tool it has proved its worth in the studies of surface catalyzed reactions in the gas phase, with numerous reactions in the gas phase having been investigated on a multitude of surfaces. However, in situ SFG characterization of catalysis at the solid-liquid interface has yet to be thoroughly pursued despite the broad interest in the use of heterogeneous catalysts in the liquid phase as replacements for homogeneous counterparts. This work describes an attempt to move in that direction, applying SFG to study the solid-liquid interface under conditions of catalytic alcohol oxidation on platinum.

  8. Low energy electron diffraction (LEED) and sum frequency generation (SFG) vibrational spectroscopy studies of solid-vacuum, solid-air and solid-liquid interfaces

    SciTech Connect

    Hoffer, Saskia

    2002-08-19

    Electron based surface probing techniques can provide detailed information about surface structure or chemical composition in vacuum environments. The development of new surface techniques has made possible in situ molecular level studies of solid-gas interfaces and more recently, solid-liquid interfaces. The aim of this dissertation is two-fold. First, by using novel sample preparation, Low Energy Electron Diffraction (LEED) and other traditional ultra high vacuum (UHV) techniques are shown to provide new information on the insulator/vacuum interface. The surface structure of the classic insulator NaCl has been determined using these methods. Second, using sum frequency generation (SFG) surface specific vibrational spectroscopy studies were performed on both the biopolymer/air and electrode/electrolyte interfaces. The surface structure and composition of polyetherurethane-silicone copolymers were determined in air using SFG, atomic force microscopy (AFM), and X-ray photoelectron spectroscopy (XPS). SFG studies of the electrode (platinum, gold and copper)/electrolyte interface were performed as a function of applied potential in an electrochemical cell.

  9. Vibrational sum-frequency generation spectroscopy of ionic liquid 1-butyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate at the air-water interface

    NASA Astrophysics Data System (ADS)

    Saha, Ankur; SenGupta, Sumana; Kumar, Awadhesh; Choudhury, Sipra; Naik, Prakash D.

    2016-08-01

    The structure and orientation of room temperature ionic liquid (RTIL) 1-butyl-3-methylimidazolium tris(pentafluoroethyl)trifluorophosphate [PF3(C2F5)3], commonly known as [bmim][fap], have been investigated at the air-[bmim][fap] and air-water interfaces, employing vibrational sum-frequency generation (VSFG) spectroscopy. The VSFG spectra in the CH stretch region suggest presence of the [bmim] cation at the interfaces. Studies reveal that the butyl chain protrudes out into air, and the imidazolium ring lies almost planar to the interface. The CH stretch intensities get enhanced at the air-water interface, mainly because of polar orientation of imidazolium cation induced by interfacial water molecules. The OH stretch intensities are also enhanced at the air-water interface due to polar orientation of interfacial water molecules induced by [bmim][fap]. The Brewster angle microscopy suggests self aggregation of [bmim][fap] in the presence of water, and the aggregation becomes extensive showing dense surface domains with time. However, the surface pressure is almost unaffected due to aggregation.

  10. Insights into heterogeneous atmospheric oxidation chemistry through vibrational sum frequency generation studies of tailor-made model systems

    NASA Astrophysics Data System (ADS)

    Voges, Andrea Beth

    2006-04-01

    As surfaces are known to have profound implications for chemical transport, reactivity, and energy budgets in atmospheric environments, we have designed a nonlinear optical sum frequency generation (SFG) system that can be used to study atmospherically relevant heterogeneous chemistry. The aims of this project were two-fold: first, to develop and characterize tailor-made organically coated substrates relevant to tropospheric chemistry and second, carry out kinetic studies that model naturally occurring heterogeneous atmospheric reactions. After construction of the broadband SFG system, we studied siloxane substrates functionalized with organic adlayers. The organic adlayers were specifically chosen to contain environmentally relevant functional groups, namely, an acid-terminated alkyl chain, several ester functionalized alkyl chains, and a non-functionalized alkyl chain. Hydrolysis of methyl ester functionalized surfaces was carried out to produce carboxylic acid functionalized surfaces and monitored using SFG. In order to access more complicated atmospherically relevant substrates, we then focused on the synthesis and characterization of a derivative of limonene, a biogenically emitted compound, chemically bound to a glass surface. We employed both electrophilic, and nucleophilic linker chemistries to increase the versatility of our approach. SFG spectra indicated that while orientation of the surface-bound terpenes depended on the linker strategy we employed, the C=C double bond was accessible to gas phase ozone regardless of the strategy applied. We then used SFG to track the interaction of a terpene-linked species with ozone and calculate reaction probabilities. Exposure of the amide-linked terpene substrate to ppm levels of ozone at a total pressure of 1 atm and 300 K yielded an initial reaction probability of approximately 1 x 10 -5, which was significantly higher than the corresponding gas phase reaction involving 1-methyl-1-cyclohexene. The chemical

  11. Do C/O > 1 main-sequence stars build carbon planets?

    NASA Astrophysics Data System (ADS)

    Bergfors, Carolina; Farihi, Jay

    2015-12-01

    The existence of rocky yet carbon-dominated planets is predicated on a C-dominated (rather than O-dominated) nebular birthplace. Planet-forming stars with unusually high C/O > 0.8 could provide such a favourable environment. Therefore the highest C/O ratios in potential host stars is of interest, as it has a direct impact on the frequency of C-dominated planetary systems.Interestingly, C/O > 1 main-sequence stars are relatively common, and have distinctive optical spectra dominated by strong molecular carbon features. These dwarf carbon (dC) stars are even more numerous than carbon giants, but their origins may be fundamentally tied to binarity -- where the C/O ratio is increased by C-rich material accreted from an AGB star (now a white dwarf). We are undertaking a survey of dC stars to measure their binary fraction, and to ascertain if any C/O > 1 stars are single and thus favourable to C-rich planet formation.We present first results from our ongoing search for radial velocity companions to dC stars. Multi-epoch observations of 22 systems show clear RV variability for > 70% of targets, suggesting that most, if not all, dC stars are in binary systems. The presence of a formerly more massive companion suggests their C/O > 1 is an enhancement via mass transfer, and not primordial. If correct, C/O > 1 stars may host oxygen-dominated (possibly circumbinary) planets, significantly reducing the Galactic real estate available for carbon planets.

  12. Measurement of vibrational, gas, and rotational temperatures of H{sub 2} (X{sup 1} {sigma}{sub g}{sup +}) in radio frequency inductive discharge plasma by multiplex coherent anti-Stokes Raman scattering spectroscopy technique

    SciTech Connect

    Shakhatov, V.A.; De Pascale, O.; Capitelli, M.; Hassouni, K.; Lombardi, G.; Gicquel, A.

    2005-02-01

    Translational, rotational, and vibrational temperatures of H{sub 2} in radio frequency inductive discharge plasmas at pressures and power release ranges, respectively, of 0.5-8 torr and 0.5-2 W/cm{sup 3} have been measured by using multiplex coherent anti-Stokes Raman scattering (CARS) spectroscopy. Computational codes have been developed to determine the rotational and vibrational temperatures and to analyze H{sub 2} CARS spectrum for nonequilibrium conditions. The results show a decrease of the vibrational temperature from 4250 to 2800 K by increasing the pressure from 0.5 to 8 torr and a corresponding increase of the rotational temperature from 525 to 750 K.

  13. Vibration control in accelerators

    SciTech Connect

    Montag, C.

    2011-01-01

    In the vast majority of accelerator applications, ground vibration amplitudes are well below tolerable magnet jitter amplitudes. In these cases, it is necessary and sufficient to design a rigid magnet support structure that does not amplify ground vibration. Since accelerator beam lines are typically installed at an elevation of 1-2m above ground level, special care has to be taken in order to avoid designing a support structure that acts like an inverted pendulum with a low resonance frequency, resulting in untolerable lateral vibration amplitudes of the accelerator components when excited by either ambient ground motion or vibration sources within the accelerator itself, such as cooling water pumps or helium flow in superconducting magnets. In cases where ground motion amplitudes already exceed the required jiter tolerances, for instance in future linear colliders, passive vibration damping or active stabilization may be considered.

  14. Vibration sensing method and apparatus

    DOEpatents

    Barna, B.A.

    1987-07-07

    A method and apparatus for nondestructive evaluation of a structure is disclosed. Resonant audio frequency vibrations are excited in the structure to be evaluated and the vibrations are measured and characterized to obtain information about the structure. The vibrations are measured and characterized by reflecting a laser beam from the vibrating structure and directing a substantial portion of the reflected beam back into the laser device used to produce the beam which device is capable of producing an electric signal containing information about the vibration. 4 figs.

  15. Vibration sensing method and apparatus

    DOEpatents

    Barna, B.A.

    1989-04-25

    A method and apparatus for nondestructive evaluation of a structure are disclosed. Resonant audio frequency vibrations are excited in the structure to be evaluated and the vibrations are measured and characterized to obtain information about the structure. The vibrations are measured and characterized by reflecting a laser beam from the vibrating structure and directing a substantial portion of the reflected beam back into the laser device used to produce the beam which device is capable of producing an electric signal containing information about the vibration. 4 figs.

  16. Vibration sensing method and apparatus

    DOEpatents

    Barna, Basil A.

    1989-04-25

    A method and apparatus for nondestructive evaluation of a structure is disclosed. Resonant audio frequency vibrations are excited in the structure to be evaluated and the vibrations are measured and characterized to obtain information about the structure. The vibrations are measured and characterized by reflecting a laser beam from the vibrating structure and directing a substantial portion of the reflected beam back into the laser device used to produce the beam which device is capable of producing an electric signal containing information about the vibration.

  17. Transient infrared absorption of t-CH3C(O)OO, c-CH3C(O)OO, and α-lactone recorded in gaseous reactions of CH3CO and O2

    NASA Astrophysics Data System (ADS)

    Chen, Sun-Yang; Lee, Yuan-Pern

    2010-03-01

    A step-scan Fourier-transform infrared spectrometer coupled with a multipass absorption cell was utilized to monitor the transient species produced in gaseous reactions of CH3CO and O2; IR absorption spectra of CH3C(O)OO and α-lactone were observed. Absorption bands with origins at 1851±1, 1372±2, 1169±6, and 1102±3 cm-1 are attributed to t-CH3C(O)OO, and those at 1862±3, 1142±4, and 1078±6 cm-1 are assigned to c-CH3C(O)OO. A weak band near 1960 cm-1 is assigned to α-lactone, cyc-CH2C(O)O, a coproduct of OH. These observed rotational contours agree satisfactorily with simulated bands based on predicted rotational parameters and dipole derivatives, and observed vibrational wavenumbers agree with harmonic vibrational wavenumbers predicted with B3LYP/aug-cc-pVDZ density-functional theory. The observed relative intensities indicate that t-CH3C(O)OO is more stable than c-CH3C(O)OO by 3±2 kJ mol-1. Based on these observations, the branching ratio for the OH+α-lactone channel of the CH3CO+O2 reaction is estimated to be 0.04±0.01 under 100 Torr of O2 at 298 K. A simple kinetic model is employed to account for the decay of CH3C(O)OO.

  18. Resonance vibrations of aircraft propellers

    NASA Technical Reports Server (NTRS)

    Liebers, Fritz

    1932-01-01

    On the basis of the consideration of various possible kinds of propeller vibrations, the resonance vibrations caused by unequal impacts of the propeller blades appear to be the most important. Their theoretical investigation is made by separate analysis of torsional and bending vibrations. This method is justified by the very great difference in the two natural frequencies of aircraft propeller blades. The calculated data are illustrated by practical examples. Thereby the observed vibration phenomenon in the given examples is explained by a bending resonance, for which the bending frequency of the propeller is equal to twice the revolution speed.

  19. In the pursuit of small "red shift" of C-H stretching vibrational frequency of C-H...pi interactions for benzene dimer: How to amend MP2 calculations to reproduce the experimental resul