Sample records for vibrationally excited chemical

  1. Spectroscopic probes of vibrationally excited molecules at chemically significant energies

    Energy Technology Data Exchange (ETDEWEB)

    Rizzo, T.R. [Univ. of Rochester, NY (United States)


    This project involves the application of multiple-resonance spectroscopic techniques for investigating energy transfer and dissociation dynamics of highly vibrationally excited molecules. Two major goals of this work are: (1) to provide information on potential energy surfaces of combustion related molecules at chemically significant energies, and (2) to test theoretical modes of unimolecular dissociation rates critically via quantum-state resolved measurements.

  2. Chemical reactions of water molecules on Ru(0001) induced by selective excitation of vibrational modes

    Energy Technology Data Exchange (ETDEWEB)

    Mugarza, Aitor; Shimizu, Tomoko K.; Ogletree, D. Frank; Salmeron, Miquel


    Tunneling electrons in a scanning tunneling microscope were used to excite specific vibrational quantum states of adsorbed water and hydroxyl molecules on a Ru(0 0 0 1) surface. The excited molecules relaxed by transfer of energy to lower energy modes, resulting in diffusion, dissociation, desorption, and surface-tip transfer processes. Diffusion of H{sub 2}O molecules could be induced by excitation of the O-H stretch vibration mode at 445 meV. Isolated molecules required excitation of one single quantum while molecules bonded to a C atom required at least two quanta. Dissociation of single H{sub 2}O molecules into H and OH required electron energies of 1 eV or higher while dissociation of OH required at least 2 eV electrons. In contrast, water molecules forming part of a cluster could be dissociated with electron energies of 0.5 eV.

  3. The photodissociation and reaction dynamics of vibrationally excited molecules

    Energy Technology Data Exchange (ETDEWEB)

    Crim, F.F. [Univ. of Wisconsin, Madison (United States)


    This research determines the nature of highly vibrationally excited molecules, their unimolecular reactions, and their photodissociation dynamics. The goal is to characterize vibrationally excited molecules and to exploit that understanding to discover and control their chemical pathways. Most recently the author has used a combination of vibrational overtone excitation and laser induced fluorescence both to characterize vibrationally excited molecules and to study their photodissociation dynamics. The author has also begun laser induced grating spectroscopy experiments designed to obtain the electronic absorption spectra of highly vibrationally excited molecules.

  4. Sunlight-Initiated Photochemistry: Excited Vibrational States of Atmospheric Chromophores


    Veronica Vaida; Karl J. Feierabend; Nabilah Rontu; Kaito Takahashi


    Atmospheric chemical reactions are often initiated by ultraviolet (UV) solar radiation since absorption in that wavelength range coincides to typical chemical bond energies. In this review, we present an alternative process by which chemical reactions occur with the excitation of vibrational levels in the ground electronic state by red solar photons. We focus on the O–H vibrational manifold which can be an atmospheric chromophore for driving vibrationally mediated overtone-induced chemical re...

  5. Enhanced chemical vapor deposition of diamond by wavelength-matched vibrational excitations of ethylene molecules using tunable CO2 laser irradiation (United States)

    Ling, H.; Xie, Z. Q.; Gao, Y.; Gebre, T.; Shen, X. K.; Lu, Y. F.


    Wavelength-matched vibrational excitations of ethylene (C2H4) molecules using a tunable carbon dioxide (CO2) laser were employed to significantly enhance the chemical vapor deposition (CVD) of diamond in open air using a precursor gas mixture of C2H4, acetylene (C2H2), and oxygen (O2). The CH2-wag vibration mode (ν7) of the C2H4 molecules was selected to achieve the resonant excitation in the CVD process. Both laser wavelengths of 10.591 and 10.532 μm were applied to the CVD processes to compare the C2H4 excitations and diamond depositions. Compared with 10.591 μm produced by common CO2 lasers, the laser wavelength of 10.532 μm is much more effective to excite the C2H4 molecules through the CH2-wag mode. Under the laser irradiation with a power of 800 W and a wavelength of 10.532 μm, the grain size in the deposited diamond films was increased by 400% and the film thickness was increased by 300%. The quality of the diamond crystals was also significantly enhanced.

  6. Molecular orbital studies (hardness, chemical potential, electrophilicity, and first electron excitation), vibrational investigation and theoretical NBO analysis of 2-hydroxy-5-bromobenzaldehyde by density functional method (United States)

    Nataraj, A.; Balachandran, V.; Karthick, T.


    In this work, the vibrational spectral analysis was carried out using Raman and infrared spectroscopy in the range 4000-400 cm-1 and 3500-100 cm-1, respectively, for the 2-hydroxy-5-bromobenzaldehyde (HBB). The experimental spectra were recorded in the solid phase. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP/6-311G++(d,p) method and basis set. Normal co-ordinate calculations were performed with the DFT force field corrected by a recommended set of scaling factors yielding fairly good agreement between observed and calculated frequencies. Simulation of infrared and Raman spectra utilizing the results of these calculations led to excellent overall agreement with the observed spectral patterns. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The optimized geometric parameters (bond lengths and bond angles) were compared with experimental values of related compound. The stability of the molecule arising from hyper conjugative interactions and the charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The directly calculated ionization potential (IP), electron affinity (EA), electronegativity (χ), electrophilicity index (ω), hardness (η), chemical potential (μ), and first electron excitation (τ) are all correlated with the HOMO and LUMO energies with their molecular properties. These show that charge transfer occurs within the molecule. Furthermore, molecular electrostatic potential maps (MESP) of the molecule have been calculated.

  7. Quantum dynamics of vibrational excitations and vibrational charge ...

    Indian Academy of Sciences (India)

    Quantum dynamics of vibrational excitations and vibrational charge transfer processes in H+ + O2 collisions at collision energy 23 eV ... The Fritz Haber Research Centre and The Department of Physical Chemisry, Hebrew University of Jerusalem, Jerusalem, Israel 91904; Department of Chemistry, Indian Institute of ...

  8. Theoretical study of the dynamics and kinetics of the O + CS → CO + S chemical laser reaction, where CO shows a very high vibrational excitation. (United States)

    Gamallo, Pablo; Francia, Rafael; Martínez, Rodrigo; Sayós, Ramón; González, Miguel


    The dynamics and kinetics of the O((3)P) + CS(X(1)Σ(+)) → CO(X(1)Σ(+)) + S((3)P) chemical laser reaction was studied theoretically in detail for the first time, as a function of collision energy (0.0388-2.0 eV) and rovibrational excitation of CS. This was made using the quasi-classical trajectory (QCT) method and employing the best ab initio analytical ground potential energy surface (1(3)A' PES) available. A broad set of properties was determined, including scalar and vector properties, and the reaction mode. The behaviors observed and the considerable formation of OCS collision complexes were interpreted from some characteristics of the PES (early barrier, shallow minimum in the exit channel, and high exoergicity (mainly channeled into CO vibration; up to ∼81% of the available energy)) and the kinematics. The QCT vibrational and rotational CO populations and the vector properties show a quite good agreement with experiments, but the QCT rate constants disagree. To better account for the kinetics, we performed CASPT2/aug-cc-pVTZ ab initio calculations on the stationary points along the minimum energy path of the ground and first excited (1(3)A'') PESs. The transition state theory, which can be satisfactorily applied here, leads to rate constants (100-2000 K) that are quite close to the measured ones, where comparison is possible (150-300 K). We expect that these results will encourage further theoretical and experimental developments.

  9. Calculation of vibrational excitation cross-sections in resonant ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 119; Issue 5. Calculation of vibrational excitation cross-sections in resonant electron-molecule scattering using the time-dependent wave packet (TDWP) approach with application to the 2 CO- shape resonance. Raman Kumar Singh Manabendra Sarma Ankit Jain ...

  10. Sunlight-Initiated Photochemistry: Excited Vibrational States of Atmospheric Chromophores

    Directory of Open Access Journals (Sweden)

    Veronica Vaida


    Full Text Available Atmospheric chemical reactions are often initiated by ultraviolet (UV solar radiation since absorption in that wavelength range coincides to typical chemical bond energies. In this review, we present an alternative process by which chemical reactions occur with the excitation of vibrational levels in the ground electronic state by red solar photons. We focus on the O–H vibrational manifold which can be an atmospheric chromophore for driving vibrationally mediated overtone-induced chemical reactions. Experimental and theoretical O–H intensities of several carboxylic acids, alcohols, and peroxides are presented. The importance of combination bands in spectra at chemically relevant energies is examined in the context of atmospheric photochemistry. Candidate systems for overtone-initiated chemistry are provided, and their lowest energy barrier for reaction and the minimum quanta of O–H stretch required for reaction are calculated. We conclude with a discussion of the major pathways available for overtone-induced reactions in the atmosphere.

  11. Self-excited and subharmonic vibrations in a pilot rotor (United States)

    Kumenko, A. I.; Kostyukov, V. N.; Kuzminykh, N. Yu.; Timin, A. V.


    The paper reviews the publications on low-frequency vibration in power plants. It is noted that the regulatory literature poorly defines the issues of rating and diagnosing self-excited and subharmonic vibrations. Analysis of the literature and ISO standards shows that despite the considerable experience gained by specialists in low-frequency vibration control, a number of issues, such as subharmonic resonances and nonlinear properties of complicated multi-seated rotor systems supported by journal bearings, are still understudied and require further calculations and experiments. The paper presents some results obtained in experiments of low-frequency vibrations for a rotor supported by journal bearings and having a residual deflection. The experimental results confirmed the classical hysteresis of self-excited vibrations - the difference in the boundaries of self-excited vibrations during ascent and descent is about 4 Hz. The arears of appearance and disappearance of subharmonic vibrations are shown using the spectral characteristics of vibrations and cascade spectra.

  12. Catalytic synthesis of ammonia using vibrationally excited nitrogen molecules

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Henriksen, Niels Engholm; Billing, Gert D.


    are vibrationally excited to states with quantum numbers 3-10. The rate and equilibrium constants for the process using vibrationally excited nitrogen molecules are calculated and expressions for the reaction rates are derived. A comparison with the ordinary process, where the nitrogen molecules...

  13. Vibration characteristics of casing string under the exciting force of an electric vibrator

    Directory of Open Access Journals (Sweden)

    Yiyong Yin


    Full Text Available Vibration cementing is a new technique that can significantly improve the bond strength of cementing interface. To popularize this technique, it is necessary to solve the key problem of how to make cementing string generate downhole radial vibration in the WOC stage. For this purpose, an electric vibrator was developed. With this vibrator, electric energy is converted into mechanical energy by means of a high-temperature motor vibration unit. The motor vibration unit rotates the eccentric block through an output shaft to generate an exciting source, which produces an axial-rotating exciting force at the bottom of the casing string. Then, the vibration characteristics of vertical well casing string under the exciting force were analyzed by using the principal coordinate analysis method, and the response model of casing string to an electric vibrator was developed. Finally, the effects of casing string length, exciting force and vibration frequency on the vibration amplitude at the lowermost of the casing string were analyzed based on a certain casing program. It is indicated that the casing string length and the square of vibration frequency are inversely proportional to the vibration amplitude at the lowermost of the casing string, and the exciting force is proportional to the vibration amplitude at the lowermost of the casing string. These research results provide a theoretical support for the application of vibration cementing technology to the cementing sites with different requirements on well depth and amplitude.

  14. Vibration analysis of composite laminate plate excited by piezoelectric actuators. (United States)

    Her, Shiuh-Chuan; Lin, Chi-Sheng


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

  15. Spectroscopy and reactions of vibrationally excited transient molecules

    Energy Technology Data Exchange (ETDEWEB)

    Dai, H.L. [Univ. of Pennsylvania, Philadelphia (United States)


    Spectroscopy, energy transfer and reactions of vibrationally excited transient molecules are studied through a combination of laser-based excitation techniques and efficient detection of emission from the energized molecules with frequency and time resolution. Specifically, a Time-resolved Fourier Transform Emission Spectroscopy technique has been developed for detecting dispersed laser-induced fluorescence in the IR, visible and UV regions. The structure and spectroscopy of the excited vibrational levels in the electronic ground state, as well as energy relaxation and reactions induced by specific vibronic excitations of a transient molecule can be characterized from time-resolved dispersed fluorescence in the visible and UV region. IR emissions from highly vibrational excited levels, on the other hand, reveal the pathways and rates of collision induced vibrational energy transfer.

  16. Multi-Exciter Vibroacoustic Simulation of Hypersonic Flight Vibration

    Energy Technology Data Exchange (ETDEWEB)



    Many aerospace structures must survive severe high frequency, hypersonic, random vibration during their flights. The random vibrations are generated by the turbulent boundary layer developed along the exterior of the structures during flight. These environments have not been simulated very well in the past using a fixed-based, single exciter input with an upper frequency range of 2 kHz. This study investigates the possibility of using acoustic ardor independently controlled multiple exciters to more accurately simulate hypersonic flight vibration. The test configuration, equipment, and methodology are described. Comparisons with actual flight measurements and previous single exciter simulations are also presented.

  17. Vibration transfers to measure the performance of vibration isolated platforms on site using background noise excitation

    NARCIS (Netherlands)

    Segerink, Franciscus B.; Korterik, Jeroen P.; Offerhaus, Herman L.


    This article demonstrates a quick and easy way of quantifying the performance of a vibration-isolated platform. We measure the vibration transfer from floor to table using background noise excitation from the floor. As no excitation device is needed, our setup only requires two identical sensors (in

  18. Quenching of self-excited vibrations

    NARCIS (Netherlands)

    Verhulst, F.


    Stable normal-mode vibrations in engineering can be undesirable and one of the possibilities for quenching these is by embedding the oscillator in an autoparametric system by coupling to a damped oscillator. There exists the possibility of destabilizing the undesirable vibrations by a suitable

  19. Acceleration of the reaction OH + CO → H + CO2 by vibrational excitation of OH. (United States)

    Kohno, Nanase; Izumi, Mari; Kohguchi, Hiroshi; Yamasaki, Katsuyoshi


    The collision complex formed from a vibrationally excited reactant undergoes redissociation to the reactant, intramolecular vibrational relaxation (randomization of vibrational energy), or chemical reaction to the products. If attractive interaction between the reactants is large, efficient vibrational relaxation in the complex prevents redissociation to the reactants with the initial vibrational energy, and the complex decomposes to the reactants with low vibrational energy or converts to the products. In this paper, we have studied the branching ratios between the intramolecular vibrational relaxation and chemical reaction of an adduct HO(v)-CO formed from OH(X(2)Π(i)) in different vibrational levels v = 0-4 and CO. OH(v = 0-4) generated in a gaseous mixture of O(3)/H(2)/CO/He irradiated at 266 nm was detected with laser-induced fluorescence (LIF) via the A(2)Σ(+)-X(2)Π(i) transition, and H atoms were probed by the two-photon excited LIF technique. From the kinetic analysis of the time-resolved LIF intensities of OH(v) and H, we have found that the intramolecular vibrational relaxation is mainly governed by a single quantum change, HO(v)-CO → HO(v-1)-CO, followed by redissociation to OH(v-1) and CO. With the vibrational quantum number v, chemical process from the adduct to H + CO(2) is accelerated, and vibrational relaxation is decelerated. The countertrend is elucidated by the competition between chemical reaction and vibrational relaxation in the adduct HOCO.

  20. Vibrationally excited state stectroscopy of radicals in a supersonic plasma

    NARCIS (Netherlands)

    G. Bazalgette Courreges-Lacoste, J. Bulthuis, S. Stolte, T. Motylewski; Linnartz, H.V.J.


    A plasma source based on a multilayer discharge geometry in combination with a time-of-flight REMPI experiment is used to study rotationally cold spectra of highly excited vibrational states of mass selected radicals. The rovibrational state distributions upon discharge excitation are characterised

  1. Analysis of a Lorentz force based vibration exciter using permanent ...

    Indian Academy of Sciences (India)

    This work presents performance analysis of a Lorentz force based noncontact vibration exciter by mounting a couple of permanent magnets on a piezoelectric stack. A conductor is attached to the structure to be excited and is placed midway between unlike poles of a couple of permanent magnets. The permanent magnets ...

  2. Reconstruction of Input Excitation Acting on Vibration Isolation System

    Directory of Open Access Journals (Sweden)

    Pan Zhou


    Full Text Available Vibration isolation systems are widely employed in automotive, marine, aerospace, and other engineering fields. Accurate input forces are of great significance for mechanical design, vibration prediction, and structure modification and optimization. One-stage vibration isolation system including engine, vibration isolators, and flexible supporting structure is modeled theoretically in this paper. Input excitation acting on the vibration isolation system is reconstructed using dynamic responses measured on engine and supporting structure under in-suit condition. The reconstructed forces reveal that dynamic responses on rigid body are likely to provide more accurate estimation results. Moreover, in order to improve the accuracy of excitation reconstructed by dynamic responses on flexible supporting structure, auto/cross-power spectral density function is utilized to reduce measurement noise.

  3. Vibrational Excitation Can Control Tropospheric Chemistry

    National Research Council Canada - National Science Library

    Geoffrey Tyndall


    .... However, on page 1066 of this issue, Glowacki et al. show that a strikingly different product distribution can be obtained in the oxidation of acetylene depending on whether the radicals contain high amounts of internal (vibrational...

  4. Near-threshold vibrational excitation of acetylene by positron impact (United States)

    de Oliveira, Eliane M.; Lima, Marco A. P.; Sanchez, Sergio D.'A.; Varella, Márcio T. Do N.


    We report vibrational excitation cross sections for C-C and C-H symmetric stretch modes of acetylene by positron impact. The contribution of these infrared inactive modes to the annihilation parameter is also addressed. The Feshbach projection operator approach was employed to vibrationally resolve e+-acetylene scattering phase shifts obtained with the Schwinger multichannel method. The present results point out a virtual state pole at the equilibrium geometry of acetylene that becomes a bound state as either bond is stretched, in qualitative agreement with previous calculations for small hydrocarbons. The vibrational couplings are stronger for the C-C mode, giving rise to a bound state pole within the Franck-Condon region of the vibrational ground state. These bound and virtual states give rise to sharp threshold structures (vibrational resonances) in both the vibrational excitation cross sections and the annihilation parameter (Zeff). We found fair agreement between the present calculations and previously reported e+-acetylene vibrational excitation cross sections.

  5. Vibration Analysis Of a Self-Excited Elastic Beam

    Directory of Open Access Journals (Sweden)

    M. A. Barrón-M


    Full Text Available The vibration behavior and the energy exchange among the normal modes of a clamped-free self-excited elasticbeam are analyzed in this work. To model this kind of beam, the damping term of a van der Pol oscillator is directlyadded to the equation of a linear elastic beam, yielding a single nonlinear partial differential equation. To solve thisequation, a spectral method is employed. Three vibration modes are considered in the analysis, and the values of theself-exciting constant are varied in order to cover from linear to nonlinear vibration behavior. Multiple frequencies ofthe nonlinear beam are determined through the power spectral density of the beam free-end time series. Given thatthis relatively simple model mimics at least in a qualitative way some key issues of the fluid-structure problem, it couldbe potentially useful for fatigue studies and vibration analysis of rotating blades in turbomachinery.

  6. Vibrational kinetics of electronically excited states in H2 discharges (United States)

    Colonna, Gianpiero; Pietanza, Lucia D.; D'Ammando, Giuliano; Celiberto, Roberto; Capitelli, Mario; Laricchiuta, Annarita


    The evolution of atmospheric pressure hydrogen plasma under the action of repetitively ns electrical pulse has been investigated using a 0D state-to-state kinetic model that self-consistently couples the master equation of heavy particles and the Boltzmann equation for free electrons. The kinetic model includes, together with atomic hydrogen states and the vibrational kinetics of H2 ground state, vibrational levels of singlet states, accounting for the collisional quenching, having a relevant role because of the high pressure. The mechanisms of excitations, radiative decay and collisional quenching involving the excited H2 states and the corresponding cross sections, integrated over the non-equilibrium electron energy distribution function (EEDF) to obtain kinetic rates, are discussed in the light of the kinetic simulation results, i.e. the time evolution during the pulse of the plasma composition, of the EEDF and of the vibrational distributions of ground and singlet excited states.

  7. Vibrational excitation resulting from electron capture in LUMO of F 2 ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 124; Issue 1. Vibrational excitation resulting from electron capture in LUMO of F2 and HCl - A treatment using the time-dependent wave packet approach. Bhavesh K Shandilya Manabendra Sarma Satrajit Adhikari Manoj K Mishra. Volume 124 Issue 1 January 2012 ...

  8. Rotational spectra of vibrationally excited CCH and CCD. (United States)

    Killian, T C; Gottlieb, C A; Thaddeus, P


    The millimeter-wave rotational spectra of the lowest bending and stretching vibrational levels of CCH and CCD were observed in a low pressure discharge through acetylene and helium. The rotational, centrifugal distortion, and fine structure constants were determined for the (02(0)0) and (02(2)0) bending states, the (100) and (001) stretching levels, and the (011) combination level of CCH. The same pure bending and stretching levels, and the (110) combination level were observed in CCD. Apparent anomalies in the spectroscopic constants in the bending states were shown to be due to l-type resonances. Hyperfine constants, which in CCH are sensitive to the degree of admixture of the A 2Pi excited electronic state, were determined in the excited vibrational levels of both isotopic species. Theoretical Fermi contact and dipole-dipole hyperfine constants calculated by Peric et al. [J. Mol. Spectrosc. 150, 70 (1991)] were found to be in excellent agreement with the measured constants. In CCD, new rotational lines tentatively assigned to the (100) level largely on the basis of the observed hyperfine structure support the assignment of the C-H stretching fundamental (nu1) by Stephens et al. [J. Mol. Struct. 190, 41 (1988)]. Rotational lines in the excited vibrational levels of CCH are fairly intense in our discharge source because the vibrational excitation temperatures of the bending vibrational levels and the (110) and (011) combination levels are only about 100 K higher than the gas kinetic temperature, unlike the higher frequency stretching vibrations, where the excitation temperatures are five to ten times higher.

  9. Transient vibration analytical modeling and suppressing for vibration absorber system under impulse excitation (United States)

    Wang, Xi; Yang, Bintang; Yu, Hu; Gao, Yulong


    The impulse excitation of mechanism causes transient vibration. In order to achieve adaptive transient vibration control, a method which can exactly model the response need to be proposed. This paper presents an analytical model to obtain the response of the primary system attached with dynamic vibration absorber (DVA) under impulse excitation. The impulse excitation which can be divided into single-impulse excitation and multi-impulse excitation is simplified as sinusoidal wave to establish the analytical model. To decouple the differential governing equations, a transform matrix is applied to convert the response from the physical coordinate to model coordinate. Therefore, the analytical response in the physical coordinate can be obtained by inverse transformation. The numerical Runge-Kutta method and experimental tests have demonstrated the effectiveness of the analytical model proposed. The wavelet of the response indicates that the transient vibration consists of components with multiple frequencies, and it shows that the modeling results coincide with the experiments. The optimizing simulations based on genetic algorithm and experimental tests demonstrate that the transient vibration of the primary system can be decreased by changing the stiffness of the DVA. The results presented in this paper are the foundations for us to develop the adaptive transient vibration absorber in the future.

  10. Low energy electron impact vibrational excitation of acetylene (United States)

    Patra, Sigma; Hargreaves, Leigh; Khakoo, Murtadha


    Experimental differential cross sections for the vibration excitation of the four fundamental modes of acetylene at low incident electron energies from 1 eV to 20 eV and scattering angles of 10o to 130o will be presented. The results will be compared to results available in the literature. Funded by NSF-AMOP-RUI Grant.

  11. Quantum control of vibrational excitations in a heteronuclear ...

    Indian Academy of Sciences (India)


    Quantum control of vibrational excitations in a heteronuclear diatomic molecule. SITANSH SHARMA, PURSHOTAM SHARMA and HARJINDER SINGH* ... electric field is calculated and used for the subsequent quantum dynamics, within the dipole approxima- tion. ... properties of interference of dynamical paths to regulate ...

  12. Coherent excitation of vibrational levels using ultra short pulses

    CSIR Research Space (South Africa)

    De Clercq, LE


    Full Text Available The purpose of this study was to develop a model of the coherent excitation of the first few vibrational modes in the electronic ground state of the molecule. The model will be used in combination with an optimization algorithm to optimize a...

  13. Quantum control of vibrational excitations in a heteronuclear ...

    Indian Academy of Sciences (India)

    Optimal control theory is applied to obtain infrared laser pulses for selective vibrational excitation in a heteronuclear diatomic molecule. The problem of finding the optimized field is phrased as a maximization of a cost functional which depends on the laser field. A time dependent Gaussian factor is introduced in the field ...

  14. Vibrational motions in rotating nuclei studied by Coulomb excitations

    Energy Technology Data Exchange (ETDEWEB)

    Shimizu, Yoshifumi R. [Kyushu Univ., Fukuoka (Japan). Dept. of Physics


    As is well-known Coulomb excitation is an excellent tool to study the nuclear collective motions. Especially the vibrational excitations in rotating nuclei, which are rather difficult to access by usual heavy-ion fusion reactions, can be investigated in detail. Combined with the famous 8{pi}-Spectrometer, which was one of the best {gamma}-ray detector and had discovered some of superdeformed bands, such Coulomb excitation experiments had been carried out at Chalk River laboratory just before it`s shutdown of physics division. In this meeting some of the experimental data are presented and compared with the results of theoretical investigations. (author)

  15. Signature of nonadiabatic coupling in excited-state vibrational modes. (United States)

    Soler, Miguel A; Nelson, Tammie; Roitberg, Adrian E; Tretiak, Sergei; Fernandez-Alberti, Sebastian


    Using analytical excited-state gradients, vibrational normal modes have been calculated at the minimum of the electronic excited-state potential energy surfaces for a set of extended conjugated molecules with different coupling between them. Molecular model systems composed of units of polyphenylene ethynylene (PPE), polyphenylenevinylene (PPV), and naphthacene/pentacene (NP) have been considered. In all cases except the NP model, the influence of the nonadiabatic coupling on the excited-state equilibrium normal modes is revealed as a unique highest frequency adiabatic vibrational mode that overlaps with the coupling vector. This feature is removed by using a locally diabatic representation in which the effect of NA interaction is removed. Comparison of the original adiabatic modes with a set of vibrational modes computed in the locally diabatic representation demonstrates that the effect of nonadiabaticity is confined to only a few modes. This suggests that the nonadiabatic character of a molecular system may be detected spectroscopically by identifying these unique state-specific high frequency vibrational modes.

  16. Vibration transfers to measure the performance of vibration isolated platforms on site using background noise excitation (United States)

    Segerink, F. B.; Korterik, J. P.; Offerhaus, H. L.


    This article demonstrates a quick and easy way of quantifying the performance of a vibration-isolated platform. We measure the vibration transfer from floor to table using background noise excitation from the floor. As no excitation device is needed, our setup only requires two identical sensors (in our case, low noise accelerometers), a data acquisition system, and processing software. Background noise excitation from the floor has the additional advantage that any non-linearity in the suspension system relevant to the actual vibration amplitudes will be taken into account. Measurement time is typically a few minutes, depending on the amount of background noise. The (coherent) transfer of the vibrations in the floor to the platform, as well as the (non-coherent) acoustical noise pick-up by the platform are measured. Since we use calibrated sensors, the absolute value of the vibration levels is established and can be expressed in vibration criterion curves. Transfer measurements are shown and discussed for two pneumatic isolated optical tables, a spring suspension system, and a simple foam suspension system.

  17. Vibratory synchronization transmission of a cylindrical roller in a vibrating mechanical system excited by two exciters (United States)

    Zhang, Xueliang; Wen, Bangchun; Zhao, Chunyu


    In present work vibratory synchronization transmission (VST) of a cylindrical roller with dry friction in a vibrating mechanical system excited by two exciters, is studied. Using the average method, the criterion of implementing synchronization of two exciters and that of ensuring VST of a roller, are achieved. The criterion of stability of the synchronous states satisfies the Routh-Hurwitz principle. The influences of the structural parameters of the system to synchronization and stability, are discussed numerically, which can be served as the theoretical foundation for engineering designs. An experiment is carried out, which approximately verify the validity of the theoretical and numerical results, as well as the feasibility of the method used. Utilizing the VST theory of a roller, some types of vibrating crushing or grinding equipments, etc., can be designed.

  18. Synchronization of Two Asymmetric Exciters in a Vibrating System

    Directory of Open Access Journals (Sweden)

    Zhaohui Ren


    Full Text Available We investigate synchronization of two asymmetric exciters in a vibrating system. Using the modified average method of small parameters, we deduce the non-dimensional coupling differential equations of the two exciters (NDDETE. By using the condition of existence for the zero solutions of the NDDETE, the condition of implementing synchronization is deduced: the torque of frequency capture is equal to or greater than the difference in the output electromagnetic torque between the two motors. Using the Routh-Hurwitz criterion, we deduce the condition of stability of synchronization that the inertia coupling matrix of the two exciters is positive definite. A numeric result shows that the structural parameters can meet the need of synchronization stability.

  19. Deactivation of Highly Vibrationally Excited OH by O Atoms (United States)

    Copeland, R. A.; Smith, G. P.; Mlynczak, M. M.; Kalogerakis, K. S.


    The hydroxyl radical is a key player in the chemistry and energetics of the middle terrestrial atmosphere, and several studies have investigated energy transfer processes between OH(υ) and atmospheric molecules. Nevertheless, a gap exists in our understanding of its interaction with oxygen atoms. Oxygen atoms are present at about 10% of the oxygen molecule concentration at ~95 km and about 1% at 88 km, so if their rate constant is significantly faster than that of O2 and N2, they will strongly influence the intensity and the vibrational distribution extracted from the OH(υ) emission. We report laboratory measurements of the total removal rate constants of OH(υ = 8, 9) by O(3 P) atoms and preliminary measurements on CO2. These measurements are required so that we can quantify the importance of these collisional processes in the modeling of atmospheric OH emissions and evaluate the chemical heating rate from measurements by the SABER instrument aboard the TIMED satellite. In the experiments, we generate O(3P) and OH(υ) by photodissociation of ozone at 250 nm in a mixture of ozone, nitrogen, hydrogen. The highly excited vibrational levels OH(υ = 7-9) are produced in the reaction of H atoms with ozone that has not been photodissociated. We monitor the temporal evolution of the OH(υ = 8 and 9) population by laser excitation via the \\it B3Σ_u- \\textendash \\it X3Σ_g- (0,9) and (0,8) transitions near 237 nm and 226 nm, respectively, and subsequent detection of visible fluorescence emitted from the \\it B3Σ_u^{- } \\textendash \\it A3Σ_u+ band, an approach developed previously in our laboratory [1]. By controlling the initial conditions of the experiments, we can extract the rate coefficient for OH removal by O atoms in the system. For direct analysis of the OH signal rise to yield accurate rate coefficients an extremely good signal-to-noise-ratio is required. However, a preferred approach involves comparison of the OH signal relative intensity changes when

  20. Dissociative ionization of liquid water induced by vibrational overtone excitation

    Energy Technology Data Exchange (ETDEWEB)

    Natzle, W.C.


    Photochemistry of vibrationally activated ground electronic state liquid water to produce H/sup +/ and OH/sup -/ ions has been initiated by pulsed, single-photon excitation of overtone and combination transitions. Transient conductivity measurements were used to determine quantum yields as a function of photon energy, isotopic composition, and temperature. The equilibrium relaxation rate following perturbation by the vibrationally activated reaction was also measured as a function of temperature reaction and isotopic composition. In H/sub 2/O, the quantum yield at 283 +- 1 K varies from 2 x 10/sup -9/ to 4 x 10/sup -5/ for wave numbers between 7605 and 18140 cm/sup -1/. In D/sub 2/O, the dependence of quantum yield on wavelength has the same qualitative shape as for H/sub 2/O, but is shifted to lower quantum yields. The position of a minimum in the quantum yield versus hydrogen mole fraction curve is consistent with a lower quantum yield for excitation of HOD in D/sub 2/O than for excitation of D/sub 2/O. The ionic recombination distance of 5.8 +- 0.5 A is constant within experimental error with temperature in H/sub 2/O and with isotopic composition at 25 +- 1/sup 0/C.

  1. Wind-excited vibrations - Solution by passive dynamic vibration absorbers of different types

    Czech Academy of Sciences Publication Activity Database

    Fischer, Ondřej


    Roč. 95, 9-11 (2007), s. 1028-1039 ISSN 0167-6105. [EACWE 4. Praha, 11.07.2005-15.07.2005] R&D Projects: GA AV ČR(CZ) IAA200710505; GA AV ČR(CZ) IAA2071401; GA ČR(CZ) GA103/06/0099 Institutional research plan: CEZ:AV0Z20710524 Keywords : wind-excited vibrations * slender structures * vibration absorption Subject RIV: JM - Building Engineering Impact factor: 0.959, year: 2007

  2. Digital Shearography and vibration excitation for NDT of aircraft components (United States)

    Findeis, Dirk; Gryzagoridis, Jasson


    Digital Shearography is a laser based inspection method, capable of determining minute surface displacement gradients in response to an applied stress. The non-contacting technique is based on interferometric principles, and produces whole field results. As a result the method has been adapted for defect detection purposes of high value components in the NDT/E industry. In order to obtain an object's surface displacement gradient when applying Digital Shearography, the object has to be stressed. This paper investigates the use of vibration excitation as a stressing technique for the inspection of selected composite aircraft components. The theory of digital Shearography is presented, the inspections using a piezo based vibration probe is outlined, and the results obtained are displayed. A discussion of the results obtained concludes the paper.

  3. Generation of Vibrationally Excited HCP from a Stable Synthetic Precursor (United States)

    Hull, Alexander W.; Jiang, Jun; Erickson, Trevor J.; Womack, Carrie; Nava, Matthew; Cummins, Christopher; Field, Robert W.


    HCP belongs to a class of reactive small molecules with much interest to spectroscopists. It bears certain similarities to HCN, including a strong {A}(bent) - {X}(linear) ultraviolet transition, associated with the HCP-HPC isomerization pathway. HCP has traditionally been generated by the in situ reaction of PH_3 and acetylene. In this talk, we will discuss a recently developed synthetic precursor molecule, 1,1-((triphenylphosphoranylidene)methyl)-9,10-phosphanoanthracene. At temperatures above 200 degrees Celsius, this precursor is thought to release HCP in a vibrationally excited state. We will present preliminary spectra on this system obtained by LIF and chirped pulse millimeter wave spectroscopy.

  4. Rotational Spectra in 29 Vibrationally Excited States of Interstellar Aminoacetonitrile

    Energy Technology Data Exchange (ETDEWEB)

    Kolesniková, L.; Alonso, E. R.; Mata, S.; Alonso, J. L. [Grupo de Espectroscopia Molecular (GEM), Edificio Quifima, Área de Química-Física, Laboratorios de Espectroscopia y Bioespectroscopia, Parque Científico UVa, Unidad Asociada CSIC, Universidad de Valladolid, E-47011 Valladolid (Spain)


    We report a detailed spectroscopic investigation of the interstellar aminoacetonitrile, a possible precursor molecule of glycine. Using a combination of Stark and frequency-modulation microwave and millimeter wave spectroscopies, we observed and analyzed the room-temperature rotational spectra of 29 excited states with energies up to 1000 cm{sup −1}. We also observed the {sup 13}C isotopologues in the ground vibrational state in natural abundance (1.1%). The extensive data set of more than 2000 new rotational transitions will support further identifications of aminoacetonitrile in the interstellar medium.

  5. The Astrophysical Weeds: Rotational Transitions in Excited Vibrational States (United States)

    Alonso, José L.; Kolesniková, Lucie; Alonso, Elena R.; Mata, Santiago


    The number of unidentified lines in the millimeter and submillimeter wave surveys of the interstellar medium has grown rapidly. The major contributions are due to rotational transitions in excited vibrational states of a relatively few molecules that are called the astrophysical weeds. necessary data to deal with spectral lines from astrophysical weeds species can be obtained from detailed laboratory rotational measurements in the microwave and millimeter wave region. A general procedure is being used at Valladolid combining different time and/or frequency domain spectroscopic tools of varying importance for providing the precise set of spectroscopic constants that could be used to search for this species in the ISM. This is illustrated in the present contribution through its application to several significant examples. Fortman, S. M., Medvedev, I. R., Neese, C.F., & De Lucia, F.C. 2010, ApJ,725, 1682 Rotational Spectra in 29 Vibrationally Excited States of Interstellar Aminoacetonitrile, L. Kolesniková, E. R. Alonso, S. Mata, and J. L. Alonso, The Astrophysical Journal Supplement Series 2017, (in press).

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

    Energy Technology Data Exchange (ETDEWEB)

    Tarana, Michal [Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588 (United States); JILA, University of Colorado and NIST, Boulder, Colorado 80309-0440 (United States); Houfek, Karel; Horacek, Jiri [Institute of Theoretical Physics, Faculty of Mathematics and Physics, Charles University in Prague, V Holesovickach 2, Prague (Czech Republic); Fabrikant, Ilya I. [Department of Physics and Astronomy, University of Nebraska, Lincoln, Nebraska 68588 (United States); Department of Physics and Astronomy, Open University, Walton Hall, Milton Keynes MK7 6AA (United Kingdom)


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

  7. Responses of Multiple Nonlinear Tuned Vibration Absorbers under Harmonic Excitation (United States)

    Alsuwaiyan, Abdullah S.


    In this paper, a system consisting of multiple perfectly tuned identical translational vibration absorbers, having both hardening and softening springs, attached to a main mass under harmonic excitation is considered. The existence of absorbers’ synchronous and non-synchronous responses is checked. The method of averaging is employed to reach to the averaged autonomous equations of motion that describe the dynamics of the absorbers. A graphical method is then employed to check the existence of different responses of the absorbers. It is found that for absorbers with hardening springs, only one synchronous response of the absorbers occurs and no other responses take place. However, for the case of absorbers with softening springs, other responses were found to exist. These include multi-valued synchronous responses and a jump instability. These findings are in agreement with those of another study by the author where a similar system was considered using different approach.

  8. Electron--impact resonant vibration excitation cross sections and rate coefficients for carbon monoxide

    CERN Document Server

    Laporta, V; Tennyson, J; Celiberto, R; 10.1088/0963-0252/21/4/045005


    Resonant vibrational and rotation-vibration excitation cross sections for electron-CO scattering are calculated in the 0-10 eV energy range for all 81 vibrational states of CO, assuming that the excitation occur via the 2{\\Pi} shape resonance. Static exchange plus polarization calculations performed using the R-matrix method are used to estimate resonance positions and widths as functions of internuclear separation. The effects of nuclear motion are considered using a local complex potential model. Good agreement is obtained with available experimental data on excitation from the vibrational ground state. Excitation rates and cross sections are provided as a functions of the initial CO vibrational state for all ground state vibrational levels.

  9. The multilayer and wide-deck vibrating screen based on the innovative long-span vibration exciter (United States)

    Zeng, Ming; Xu, Zonglin; Zhang, Jinnan; Zhang, Minghong


    The multilayer and wide-deck innovative single plasmid vibration screen is applicable to the petroleum drilling and the other relevant industries. The structural features and advantages of the components are illustrated, and the innovative long-span vibration exciter together with the steel rope saddle block flexible coupling is emphatically analyzed. Two engineering examples are provided to make the explanation.

  10. Vibrationally excited water emission at 658 GHz from evolved stars (United States)

    Baudry, A.; Humphreys, E. M. L.; Herpin, F.; Torstensson, K.; Vlemmings, W. H. T.; Richards, A. M. S.; Gray, M. D.; De Breuck, C.; Olberg, M.


    Context. Several rotational transitions of ortho- and para-water have been identified toward evolved stars in the ground vibrational state as well as in the first excited state of the bending mode (v2 = 1 in (0, 1, 0) state). In the latter vibrational state of water, the 658 GHz J = 11,0-10,1 rotational transition is often strong and seems to be widespread in late-type stars. Aims: Our main goals are to better characterize the nature of the 658 GHz emission, compare the velocity extent of the 658 GHz emission with SiO maser emission to help locate the water layers and, more generally, investigate the physical conditions prevailing in the excited water layers of evolved stars. Another goal is to identify new 658 GHz emission sources and contribute in showing that this emission is widespread in evolved stars. Methods: We have used the J = 11,0-10,1 rotational transition of water in the (0, 1, 0) vibrational state nearly 2400 K above the ground-state to trace some of the physical conditions of evolved stars. Eleven evolved stars were extracted from our mini-catalog of existing and potential 658 GHz sources for observations with the Atacama Pathfinder EXperiment (APEX) telescope equipped with the SEPIA Band 9 receiver. The 13CO J = 6-5 line at 661 GHz was placed in the same receiver sideband for simultaneous observation with the 658 GHz line of water. We have compared the ratio of these two lines to the same ratio derived from HIFI earlier observations to check for potential time variability in the 658 GHz line. We have compared the 658 GHz line properties with our H2O radiative transfer models in stars and we have compared the velocity ranges of the 658 GHz and SiO J = 2-1, v = 1 maser lines. Results: Eleven stars have been extracted from our catalog of known or potential 658 GHz evolved stars. All of them show 658 GHz emission with a peak flux density in the range ≈50-70 Jy (RU Hya and RT Eri) to ≈2000-3000 Jy (VY CMa and W Hya). Five Asymptotic Giant Branch (AGB

  11. Off-resonant vibrational excitation: Orientational dependence and spatial control of photofragments

    DEFF Research Database (Denmark)

    Machholm, Mette; Henriksen, Niels Engholm


    -dependent response to the IR fields is due to the anharmonicity of the potential. A subsequent ultraviolet laser pulse in resonance at the outer turning point of the vibrational motion can then dissociate the oscillating molecules, all with the same orientation, leading to spatial control of the photofragment......Off-resonant and resonant vibrational excitation with short intense infrared (IR) laser pulses creates localized oscillating wave packets, but differs by the efficiency of the excitation and surprisingly by the orientational dependence. Orientational selectivity of the vibrational excitation...

  12. Stark-induced adiabatic Raman ladder for preparing highly vibrationally excited quantum states of molecular hydrogen (United States)

    Mukherjee, Nandini; Perreault, William E.; Zare, Richard N.


    We present a multi-color ladder excitation scheme that exploits Stark-induced adiabatic Raman passage to selectively populate a highly excited vibrational level of a molecule. We suggest that this multi-color coherent ladder excitation provides a practical way of accessing levels near the vibrational dissociation limit as well as the dissociative continuum, which would allow the generation of an entangled pair of fragments with near-zero relative kinetic energy. Specifically, we consider four- and six-photon coherent excitation of molecular hydrogen to high vibrational levels via intermediate vibrational levels, which are pairwise coupled by two-photon resonant interaction. Using a sequence of three partially overlapping, single-mode, nanosecond laser pulses we show that the sixth vibrational level of H2, which is too weakly coupled to be easily accessed by direct two-photon Raman excitation from the ground vibrational level, can be efficiently populated without leaving any population stranded in the intermediate level. Furthermore, we show that the fourteenth vibrational level of H2, which is the highest vibrational level in the ground electronic state with a binding energy of 22 meV, can be efficiently and selectively populated using a sequence of four pulses. The present technique offers the unique possibility of preparing entangled quantum states of H atoms without resorting to an ultracold system.

  13. Microwave Spectral Taxonomy and Astronomical Searches for Vibrationally-Excited C_2S and C_3S (United States)

    McGuire, Brett A.; Martin-Drumel, Marie-Aline; Stanton, John F.; McCarthy, Michael C.


    C_2S and C_3S are common interstellar species, and have relatively simple reaction chemistries. For these reasons, they frequently serve as probes of chemical evolution and physical conditions in rich astronomical sources. Because their rotational lines are often conspicuous there, detection of C_2S and C_3S in vibrationally-excited states might provide additional insight into formation pathways and excitation conditions. However, knowledge of the vibrational satellite transitions of both species is incomplete. Here, we report laboratory measurements of rotational spectra of vibrationally-excited C_2S and C_3S obtained from two microwave spectral taxonomy studies, in which CS_2 alone or in combination with a hydrocarbon precursor (acetylene or diacetylene), were produced using an electrical discharge. For C_3S, these studies, in combination with high-level quantum chemical calculations, greatly extend previous microwave measurements, while for C_2S, satellite transitions from several vibrational states have been observed for the first time. On the basis of precise laboratory rest frequencies, renewed searches for these transitions can be undertaken with confidence in publicly-available astronomical line surveys.

  14. Excitation of the lowest CO2 vibrational states by electrons in hypersonic boundary layers (United States)

    Armenise, I.


    The state-to-state vibrational kinetics of a CO2/O2/CO/C/O/e- mixture in a hypersonic boundary layer under conditions compatible with the Mars re-entry is studied. The model adopted treats three CO2 modes (the two degenerated bending modes are approximated as a unique one) as not independent ones. Vibrational-translational transitions in the bending mode, inter-mode exchanges within CO2 molecule and between molecules of different chemical species as well as dissociation-recombination reactions are considered. Attention is paid to the electron-CO2 collisions that cause transitions from the ground vibrational state, CO2(0,0,0), to the first excited ones, CO2(1,0,0), CO2(0,1,0) and CO2(0,0,1). The corresponding processes rate coefficients are obtained starting from the electron energy distribution function, calculated either as an equilibrium Boltzmann distribution at the local temperature or by solving the Boltzmann equation. Results obtained either neglecting or including in the kinetic scheme the electron-CO2 collisions are compared and explained by analysing the rate coefficients of the electron-CO2 collisions.

  15. Energy harvesting from coherent resonance of horizontal vibration of beam excited by vertical base motion

    Energy Technology Data Exchange (ETDEWEB)

    Lan, C. B.; Qin, W. Y. [Department of Engineering Mechanics, Northwestern Polytechnical University, Xi' an 710072 (China)


    This letter investigates the energy harvesting from the horizontal coherent resonance of a vertical cantilever beam subjected to the vertical base excitation. The potential energy of the system has two symmetric potential wells. So, under vertical excitation, the system can jump between two potential wells, which will lead to the large vibration in horizontal direction. Two piezoelectric patches are pasted to harvest the energy. From experiment, it is found that the vertical excitation can make the beam turn to be bistable. The system can transform vertical vibration into horizontal vibration of low frequency when excited by harmonic motion. The horizontal coherence resonance can be observed when excited by a vertical white noise. The corresponding output voltages of piezoelectric films reach high values.

  16. Vibration Analysis of Blade Under Multiple Composite Unsteady Excitations

    Directory of Open Access Journals (Sweden)

    Licheng FANG


    Full Text Available In order to understand the effects of the unsteady aerodynamic excitations in complex flow field on blades, on the basis of the data obtained from the single-stage axial flow compressor, three kinds of exciting forms in the compressor had been studied, including the correlation between excitations and responses in the upstream blade row wake, inlet distortion and rotating stall. Results showed that the response characteristics of the unsteady aerodynamic excitation could be extracted by adopting cross-relation method to distinguish effects of different exciting forms on blades. When many kinds of unsteady aerodynamic excitations co-existed, various exciting factors could be extracted from the mixed excitations through the cross-correlation analysis of excitation and response signals and by comparing with the characteristics of single aerodynamic excitation. Simulation data showed that the trail excitation energy on blades focused mainly on high frequency domains, the dynamic excitation of rotating stall centered on low frequency domains the excitation of the inlet distortion on blades existed in both high and low frequencies and amplitude at low frequency was larger than that at high frequency.

  17. selective excitation of vibrational modes of polyatomic molecule

    Indian Academy of Sciences (India)

    Abstract. Mode-selective dynamics of triatomic molecule in the electronic ground state under continuous wave laser pulse is investigated for the discrete vibrational bound states. A non-perturbative approach has been used to analyse the vibrational couplings and dynamics of the molecule. Keywords. Polyatomic molecule ...

  18. Calculated low-energy electron-impact vibrational excitation cross sections for CO2 molecule

    CERN Document Server

    Laporta, V; Celiberto, R


    Vibrational-excitation cross sections of ground electronic state of carbon dioxide molecule by electron-impact through the CO2-(2\\Pi) shape resonance is considered in the separation of the normal modes approximation. Resonance curves and widths are computed for each vibrational mode. The calculations assume decoupling between normal modes and employ the local complex potential model for the treatment of the nuclear dynamics, usually adopted for the electron-scattering involving diatomic molecules. Results are presented for excitation up to 10 vibrational levels in each mode and comparison with data present in the literature is discussed.

  19. Self-excited vibration of the shell-liquid coupled system induced by dry friction (United States)

    Xijun, Liu; Dajun, Wang; Yushu, Chen


    The nonlinear vibration theory and the experimental modal analysis are used in this paper to study the self-excited vibration of the shell-liquid coupled system induced by dry friction. The effect of dry friction stick-slip coefficients and rubbing velocity on self-excited vibration, and the limit cycle and Hopf bifurcation solution of the system are obtained. In particular, it is shown that the phenomenon of 4 point (or 6 point) water droplet spurting of the Chinese cultural relic Dragon Washbasin is the result of the perfect combination of the self-excited vibration induced by dry friction and its special modes, which indicates the significant scientific value of the Chinese cultural relic Dragon Washbasin.

  20. Time Resolved Energy Transfer and Photodissociation of Vibrationally Excited Molecules

    National Research Council Canada - National Science Library

    Crim, F. F


    ...) in solution and in the gas phase. This second experiment is one of the few direct comparisons of intramolecular vibrational energy flow in a solvated molecule with that in the same molecule isolated in a gas...

  1. Vibrationally excited oxygen in the middle atmosphere. Evaluation of its potential as an additional source of ozone

    Energy Technology Data Exchange (ETDEWEB)

    Koppers, G.A.A.


    Ozone is `the` most important trace gas in the middle atmosphere. Despite the large efforts that have been made to calculate its concentration in the middle atmosphere there is long standing discrepancy between in-situ and remote sensing measurements on one hand and model results on the other. The latter tend to be about 30% too low in the upper stratosphere and mesosphere. One of the photolysis products of ozone itself, O2({upsilon}) - an oxygen molecule with extra vibrational energy, has been suggested as an intermediate in a reaction sequence that possibly could represent the missing ozone source. A key point in model calculations that estimate the magnitude of the proposed extra ozone source is the fractional population distribution of O2({upsilon}) after ozone photodissociation. Recent statistical calculations supply the vibrational distribution of O2({upsilon}) as a function of the wavelength at which ozone is dissociated. Based on these results a 2D chemical model that includes O2({upsilon}) chemistry has been used to investigate the importance of this mechanism. The extra ozone production by this mechanism has been compared for several other vibrational distributions taken from literature, different collisional deactivation rates of the excited oxygen fragments, and including a reaction between high vibrational excited oxygen with ground state oxygen producing two odd oxygen molecules. Our results indicate that regardless of whether the high vibrational reaction is included, alternatively the deactivation rates are decreased or not, the vibrational excited oxygen mechanism can not simultaneously match the absolute amount of the difference between the model results and SAGE II data and the height distribution of this difference. 23 refs, 17 figs, 2 tabs

  2. Interception of excited vibrational quantum states by O2 in atmospheric association reactions. (United States)

    Glowacki, David R; Lockhart, James; Blitz, Mark A; Klippenstein, Stephen J; Pilling, Michael J; Robertson, Struan H; Seakins, Paul W


    Bimolecular reactions in Earth's atmosphere are generally assumed to proceed between reactants whose internal quantum states are fully thermally relaxed. Here, we highlight a dramatic role for vibrationally excited bimolecular reactants in the oxidation of acetylene. The reaction proceeds by preliminary adduct formation between the alkyne and OH radical, with subsequent O(2) addition. Using a detailed theoretical model, we show that the product-branching ratio is determined by the excited vibrational quantum-state distribution of the adduct at the moment it reacts with O(2). Experimentally, we found that under the simulated atmospheric conditions O(2) intercepts ~25% of the excited adducts before their vibrational quantum states have fully relaxed. Analogous interception of excited-state radicals by O(2) is likely common to a range of atmospheric reactions that proceed through peroxy complexes.

  3. Vibronic energy map and excited state vibrational characteristics of magnesium myoglobin determined by energy-selective fluorescence.


    Kaposi, A D; Vanderkooi, J. M.


    The vibrational frequencies of the singlet excited state of Mg-substituted myoglobin and relative absorption probabilities were determined by fluorescence line-narrowing spectroscopy. These spectra contain information on the structure of the excited state species, and the availability of vibrationally resolved spectra from excited state biomolecules should aid in elucidating their structure and reactivity.

  4. Roles of the Excitation in Harvesting Energy from Vibrations.

    Directory of Open Access Journals (Sweden)

    Hui Zhang

    Full Text Available The study investigated the role of excitation in energy harvesting applications. While the energy ultimately comes from the excitation, it was shown that the excitation may not always behave as a source. When the device characteristics do not perfectly match the excitation, the excitation alternately behaves as a source and a sink. The extent to which the excitation behaves as a sink determines the energy harvesting efficiency. Such contradictory roles were shown to be dictated by a generalized phase defined as the instantaneous phase angle between the velocity of the device and the excitation. An inductive prototype device with a diamagnetically levitated seismic mass was proposed to take advantage of the well established phase changing mechanism of vibro-impact to achieve a broader device bandwidth. Results suggest that the vibro-impact can generate an instantaneous, significant phase shift in response velocity that switches the role of the excitation. If introduced properly outside the resonance zone it could dramatically increase the energy harvesting efficiency.

  5. On Emulation of Flueric Devices in Excitable Chemical Medium.

    Directory of Open Access Journals (Sweden)

    Andrew Adamatzky

    Full Text Available Flueric devices are fluidic devices without moving parts. Fluidic devices use fluid as a medium for information transfer and computation. A Belousov-Zhabotinsky (BZ medium is a thin-layer spatially extended excitable chemical medium which exhibits travelling excitation wave-fronts. The excitation wave-fronts transfer information. Flueric devices compute via jets interaction. BZ devices compute via excitation wave-fronts interaction. In numerical model of BZ medium we show that functions of key flueric devices are implemented in the excitable chemical system: signal generator, and, xor, not and nor Boolean gates, delay elements, diodes and sensors. Flueric devices have been widely used in industry since late 1960s and are still employed in automotive and aircraft technologies. Implementation of analog of the flueric devices in the excitable chemical systems opens doors to further applications of excitation wave-based unconventional computing in soft robotics, embedded organic electronics and living technologies.

  6. Manipulation of molecular vibrational motions via pure rotational excitations

    DEFF Research Database (Denmark)

    Shu, Chuan-Cun; Henriksen, Niels Engholm


    The coupling between different molecular degrees of freedom plays a decisive role in many quantum phenomena, including electron transfer and energy redistribution. Here, we demonstrate a quantum-mechanical time-dependent simulation to explore how a vibrational motion in a molecule can be affected...

  7. Relaxation of vibrationally excited states in solid "nitrate-nitrite" binary systems (United States)

    Aliev, A. R.; Akhmedov, I. R.; Kakagasanov, M. G.; Aliev, Z. A.; Gafurov, M. M.; Rabadanov, K. Sh.; Amirov, A. M.


    The processes of molecular relaxation in the solid NaNO3-NaNO2 and KNO3-KNO2 "nitrate-nitrite" binary systems have been investigated by Raman spectroscopy. The relaxation time of the vibration ν1(A) of an NO- 3 anion in the binary system is found to be shorter than that in individual nitrate. The increase in the relaxation rate is explained by the existence of an additional mechanism of relaxation of vibrationally excited states of the nitrate ion in the system. This mechanism is related to the excitation of vibration of another anion (NO- 2) and generation of a lattice phonon. It has been established that this relaxation mechanism is implemented provided that the difference between the frequencies of the aforementioned vibrations correspond to the range of sufficiently high density of states in the phonon spectrum.

  8. Vibrational resonance induced by transition of phase-locking modes in excitable systems. (United States)

    Yang, Lijian; Liu, Wangheng; Yi, Ming; Wang, Canjun; Zhu, Qiaomu; Zhan, Xuan; Jia, Ya


    We study the occurrence of vibrational resonance as well as the underlying mechanism in excitable systems. The single vibration resonance and vibration bi-resonance are observed when tuning the amplitude and frequency of high-frequency force simultaneously. Furthermore, by virtue of the phase diagram of low-frequency-signal-free FitzHugh-Nagumo model, it is found that each maxima of response measure is located exactly at the transition boundary of phase patterns. Therefore, it is the transition between different phase-locking modes that induces vibrational resonance in the excitable systems. Finally, this mechanism is verified in the Hodgkin-Huxley neural model. Our results provide insights into the transmission of weak signals in nonlinear systems, which are valuable in engineering for potential applications.

  9. Imaging the inelastic scattering of vibrationally excited NO (v = 1) with Ar (United States)

    Kamasah, Alexander; Li, Hongwei; Onvlee, Jolijn; van der Avoird, Ad; Parker, David H.; Suits, Arthur G.


    The inelastic scattering of vibrationally excited NO (v = 1) with Ar at a collision energy of 3.0 kcal mol-1 was investigated in crossed beams. Vibrationally excited NO was generated by flash heating and rotationally cooled by the supersonic expansion. The differential cross sections were compared to those of the vibrational ground state NO (v = 0) with Ar, which were also compared to theoretical calculations for scattering from the ground vibrational level. The differential cross sections show a similar strong j dependence of the rotational rainbow maxima from the inelastic scattering for both NO (v = 0) and (v = 1) but no significant differences between NO (v = 0) and (v = 1) were seen.

  10. The effect of vibrationally excited nitrogen on the low-latitude ionosphere

    Directory of Open Access Journals (Sweden)

    B. Jenkins


    Full Text Available The first five vibrationally excited states of molecular nitrogen have been included in the Sheffield University plasmasphere ionosphere model. Vibrationally excited molecular nitrogen reacts much more strongly with atomic oxygen ions than ground-state nitrogen; this means that more O+ ions are converted to NO+ ions, which in turn combine with the electrons to give reduced electron densities. Model calculations have been carried out to investigate the effect of including vibrationally excited molecular nitrogen on the low-latitude ionosphere. In contrast to mid-latitudes, a reduction in electron density is seen in all seasons during solar maximum, the greatest effect being at the location of the equatorial trough.

  11. Lateral Vibrations of a Cable-Stayed Bridge under Crowd Excitation


    Lijun Ouyang; Caihong Wang; Bin Zhen; Jian Xu


    A cable-stayed bridge model under crowd excitation is established in this paper by considering the geometric nonlinear property of the cables. Lateral vibrations of the model are investigated by employing the center manifold theory, and the first-order approximation solution of the periodic vibration of the bridge is derived by using the energy method. Numerical simulations are carried out to verify the validity of our analytical expressions. Our research shows that the existence of the cable...

  12. Do vibrationally excited OH molecules affect middle and upper atmospheric chemistry?

    Directory of Open Access Journals (Sweden)

    T. von Clarmann


    Full Text Available Except for a few reactions involving electronically excited molecular or atomic oxygen or nitrogen, atmospheric chemistry modelling usually assumes that the temperature dependence of reaction rates is characterized by Arrhenius' law involving kinetic temperatures. It is known, however, that in the upper atmosphere the vibrational temperatures may exceed the kinetic temperatures by several hundreds of Kelvins. This excess energy has an impact on the reaction rates. We have used upper atmospheric OH populations and reaction rate coefficients for OH(v=0...9+O3 and OH(v=0...9+O to estimate the effective (i.e. population weighted reaction rates for various atmospheric conditions. We have found that the effective rate coefficient for OH(v=0...9+O3 can be larger by a factor of up to 1470 than that involving OH in its vibrational ground state only. At altitudes where vibrationally excited states of OH are highly populated, the OH reaction is a minor sink of Ox and O3 compared to other reactions involving, e.g., atomic oxygen. Thus the impact of vibrationally excited OH on the ozone or Ox sink remains small. Among quiescent atmospheres under investigation, the largest while still small (less than 0.1% effect was found for the polar winter upper stratosphere and mesosphere. The contribution of the reaction of vibrationally excited OH with ozone to the OH sink is largest in the upper polar winter stratosphere (up to 4%, while its effect on the HO2 source is larger in the lower thermosphere (up to 1.5% for polar winter and 2.5% for midlatitude night conditions. For OH(v=0...9+O the effective rate coefficients are lower by up to 11% than those involving OH in its vibrational ground state. The effects on the odd oxygen sink are negative and can reach −3% (midlatitudinal nighttime lowermost thermosphere, i.e. neglecting vibrational excitation overestimates the odd

  13. The Nonlinear Behavior of Vibrational Conveyers with Single-Mass Crank-and-Rod Exciters

    Directory of Open Access Journals (Sweden)

    G. Füsun Alışverişçi


    Full Text Available The single-mass, crank-and-rod exciters vibrational conveyers have a trough supported on elastic stands which are rigidly fastened to the trough and a supporting frame. The trough is oscillated by a common crank drive. This vibration causes the load to move forward and upward. The moving loads jump periodically and move forward with relatively small vibration. The movement is strictly related to vibrational parameters. This is applicable in laboratory conditions in the industry which accommodate a few grams of loads, up to those that accommodate tons of loading capacity. In this study I explore the transitional behavior across resonance, during the starting of a single degree of freedom vibratory system excited by crank-and-rod. A loaded vibratory conveyor is more safe to start than an empty one. Vibrational conveyers with cubic nonlinear spring and ideal vibration exciter have been analyzed analytically for primary and secondary resonance by the Method of Multiple Scales, and numerically. The approximate analytical results obtained in this study have been compared with the numerical results and have been found to be well matched.

  14. Collision dynamics of methyl radicals and highly vibrationally excited molecules using crossed molecular beams

    Energy Technology Data Exchange (ETDEWEB)

    Chu, P.M.Y.


    The vibrational to translational (V{yields}T) energy transfer in collisions between large highly vibrationally excited polyatomics and rare gases was investigated by time-of-flight techniques. Two different methods, UV excitation followed by intemal conversion and infrared multiphoton excitation (IRMPE), were used to form vibrationally excited molecular beams of hexafluorobenzene and sulfur hexafluoride, respectively. The product translational energy was found to be independent of the vibrational excitation. These results indicate that the probability distribution function for V{yields}T energy transfer is peaked at zero. The collisional relaxation of large polyatomic molecules with rare gases most likely occurs through a rotationally mediated process. Photodissociation of nitrobenzene in a molecular beam was studied at 266 nm. Two primary dissociation channels were identified including simple bond rupture to produce nitrogen dioxide and phenyl radical and isomerization to form nitric oxide and phenoxy radical. The time-of-flight spectra indicate that simple bond rupture and isomerization occurs via two different mechanisms. Secondary dissociation of the phenoxy radicals to carbon monoxide and cyclopentadienyl radicals was observed as well as secondary photodissociation of phenyl radical to give H atom and benzyne. A supersonic methyl radical beam source is developed. The beam source configuration and conditions were optimized for CH{sub 3} production from the thermal decomposition of azomethane. Elastic scattering of methyl radical and neon was used to differentiate between the methyl radicals and the residual azomethane in the molecular beam.

  15. Collision dynamics of methyl radicals and highly vibrationally excited molecules using crossed molecular beams

    Energy Technology Data Exchange (ETDEWEB)

    Chu, Pamela Mei-Ying [Univ. of California, Berkeley, CA (United States)


    The vibrational to translational (V→T) energy transfer in collisions between large highly vibrationally excited polyatomics and rare gases was investigated by time-of-flight techniques. Two different methods, UV excitation followed by intemal conversion and infrared multiphoton excitation (IRMPE), were used to form vibrationally excited molecular beams of hexafluorobenzene and sulfur hexafluoride, respectively. The product translational energy was found to be independent of the vibrational excitation. These results indicate that the probability distribution function for V→T energy transfer is peaked at zero. The collisional relaxation of large polyatomic molecules with rare gases most likely occurs through a rotationally mediated process. Photodissociation of nitrobenzene in a molecular beam was studied at 266 nm. Two primary dissociation channels were identified including simple bond rupture to produce nitrogen dioxide and phenyl radical and isomerization to form nitric oxide and phenoxy radical. The time-of-flight spectra indicate that simple bond rupture and isomerization occurs via two different mechanisms. Secondary dissociation of the phenoxy radicals to carbon monoxide and cyclopentadienyl radicals was observed as well as secondary photodissociation of phenyl radical to give H atom and benzyne. A supersonic methyl radical beam source is developed. The beam source configuration and conditions were optimized for CH3 production from the thermal decomposition of azomethane. Elastic scattering of methyl radical and neon was used to differentiate between the methyl radicals and the residual azomethane in the molecular beam.

  16. Theoretical Vibration Analysis Regarding Excitation due to Elliptical Shaft Journals in Sleeve Bearings of Electrical Motors


    Ulrich Werner


    This paper shows a theoretical vibration analysis regarding excitation due to elliptical shaft journals in sleeve bearings of electrical motors, based on a simplified rotordynamic model. It is shown that elliptical shaft journals lead to kinematic constraints regarding the movement of the shaft journals on the oil film of the sleeve bearings and therefore to an excitation of the rotordynamic system. The solution of the linear differential equation system leads to the mathematical description ...

  17. Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Deyne, Andy Van Yperen-De; Pauwels, Ewald; Ghysels, An; Waroquier, Michel; Van Speybroeck, Veronique; Hemelsoet, Karen, E-mail: [Center for Molecular Modeling (CMM), Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium); De Meyer, Thierry [Center for Molecular Modeling (CMM), Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium); Department of Textiles, Ghent University, Technologiepark 907, 9052 Zwijnaarde (Belgium); De Clerck, Karen [Department of Textiles, Ghent University, Technologiepark 907, 9052 Zwijnaarde (Belgium)


    A Fourier-based method is presented to relate changes of the molecular structure during a molecular dynamics simulation with fluctuations in the electronic excitation energy. The method implies sampling of the ground state potential energy surface. Subsequently, the power spectrum of the velocities is compared with the power spectrum of the excitation energy computed using time-dependent density functional theory. Peaks in both spectra are compared, and motions exhibiting a linear or quadratic behavior can be distinguished. The quadratically active motions are mainly responsible for the changes in the excitation energy and hence cause shifts between the dynamic and static values of the spectral property. Moreover, information about the potential energy surface of various excited states can be obtained. The procedure is illustrated with three case studies. The first electronic excitation is explored in detail and dominant vibrational motions responsible for changes in the excitation energy are identified for ethylene, biphenyl, and hexamethylbenzene. The proposed method is also extended to other low-energy excitations. Finally, the vibrational fingerprint of the excitation energy of a more complex molecule, in particular the azo dye ethyl orange in a water environment, is analyzed.

  18. Bibliography on electron collisions with molecules: rotational and vibrational excitations, 1980-2000

    Energy Technology Data Exchange (ETDEWEB)

    Itikawa, Yukikazu [Institute of Space and Astronautical Science, Sagamihara, Kanagawa (Japan)


    A list of papers reporting cross sections for electron-impact excitations of rotational and vibrational states of molecules is presented. The list includes both the theoretical and the experimental papers published in 1980-2000. An index by molecular species is provided at the end of the bibliography. (author)

  19. Blades Forced Vibration Under Aero-Elastic Excitation Modeled by Van der Pol

    Czech Academy of Sciences Publication Activity Database

    Půst, Ladislav; Pešek, Luděk


    Roč. 27, č. 11 (2017), č. článku 1750166. ISSN 0218-1274 R&D Projects: GA ČR GA16-04546S Institutional support: RVO:61388998 Keywords : ade vibration * aero-elastic force * self-excitation * van der Pol Subject RIV: BI - Acoustics Impact factor: 1.329, year: 2016

  20. Compact and Low-Frequency Vibration Energy Scavenger using the longitudinal excitation of a piezoelectric bar (United States)

    Colin, M.; Mortier, Q.; Basrour, S.; Bencheikh, N.


    This paper introduces an innovative architecture of a piezoelectric harvester, which enables harvesting vibration energy at low frequency using the {33}-transduction mode of a piezoelectric element. Unlike cantilevers integrating ferroelectric material combined with interdigitated electrodes, the concept that we propose is based on the elongation/compression excitation of a piezoelectric bar.

  1. Laser-induced photochemical gas-phase reactions of vibrationally excited triplet molecules (United States)

    Zalesskaya, G. A.; Yakovlev, D. L.; Sambor, E. G.


    Mechanisms and rates of laser-induced gas-phase reactions of vibrationally excited triplet ketones were studied after adding electron and hydrogen donors using time-resolved delayed fluorescence. The influence of various bimolecular competing processes on DF quenching was analyzed.

  2. Laboratory spectroscopic study and astronomical detection of vibrationally excited n-propyl cyanide (United States)

    Müller, Holger S. P.; Walters, Adam; Wehres, Nadine; Belloche, Arnaud; Wilkins, Olivia H.; Liu, Delong; Vicente, Rémi; Garrod, Robin T.; Menten, Karl M.; Lewen, Frank; Schlemmer, Stephan


    Context. We performed a spectral line survey called Exploring Molecular Complexity with ALMA (EMoCA) toward Sagittarius B2(N) between 84.1 and 114.4 GHz with the Atacama Large Millimeter/submillimeter Array (ALMA) in its Cycles 0 and 1. We determined line intensities of n-propyl cyanide in the ground vibrational states of its gauche and anti conformers toward the hot molecular core Sagittarius B2(N2) which suggest that we should also be able to detect transitions pertaining to excited vibrational states. Aims: We wanted to determine spectroscopic parameters of low-lying vibrational states of both conformers of n-propyl cyanide to search for them in our ALMA data. Methods: We recorded laboratory rotational spectra of n-propyl cyanide in two spectral windows between 36 and 127 GHz. We searched for emission lines produced by these states in the ALMA spectrum of Sagittarius B2(N2). We modeled their emission and the emission of the ground vibrational states assuming local thermodynamic equilibrium (LTE). Results: We have made extensive assignments of a- and b-type transitions of the four lowest vibrational states of the gauche conformer which reach J and Ka quantum numbers of 65 and 20, respectively. We assigned mostly a-type transitions for the anti conformer with J and Ka quantum numbers up to 48 and 24, respectively. Rotational and Fermi perturbations between two anti states allowed us to determine their energy difference. The resulting spectroscopic parameters enabled us to identify transitions of all four vibrational states of each conformer in our ALMA data. The emission features of all states, including the ground vibrational state, are well-reproduced with the same LTE modeling parameters, which gives us confidence in the reliability of the identifications, even for the states with only one clearly detected line. Conclusions: Emission features pertaining to the highest excited vibrational states of n-propyl cyanide reported in this work have been identified just

  3. Multiple mode analysis of the self-excited vibrations of rotary drilling systems (United States)

    Germay, Christophe; Denoël, Vincent; Detournay, Emmanuel


    This paper extends the analysis of the self-excitated vibrations of a drilling structure presented in an earlier paper [T. Richard, C. Germay, E. Detournay, A simplified model to explore the root cause of stick-slip vibrations in drilling systems with drag bits, Journal of Sound and Vibration 305 (3) (2007) 432-456] by basing the formulation of the model on a continuum representation of the drillstring rather than on a characterization of the drilling structure by a 2 degree of freedom system. The particular boundary conditions at the bit-rock interface, which according to this model are responsible for the self-excited vibrations, account for both cutting and frictional contact processes. The cutting process combined with the quasi-helical motion of the bit leads to a regenerative effect that introduces a coupling between the axial and torsional modes of vibrations and a state-dependent delay in the governing equations, while the frictional contact process is associated with discontinuities in the boundary conditions when the bit sticks in its axial and angular motion. The dynamic response of the drilling structure is computed using the finite element method. While the general tendencies of the system response predicted by the discrete model are confirmed by this computational model (for example that the occurrence of stick-slip vibrations as well as the risk of bit bouncing are enhanced with an increase of the weight-on-bit or a decrease of the rotational speed), new features in the self-excited response of the drillstring can be detected. In particular, stick-slip vibrations are predicted to occur at natural frequencies of the drillstring different from the fundamental one (as sometimes observed in field operations), depending on the operating parameters.

  4. Resonant electron-impact excitation of vibrational modes in polyatomic molecules (United States)

    Cartwright, David C.; Trajmar, Sandor


    Measured differential cross sections (DCSs) for electron-impact excitation of bending vibrational modes involving an odd number of vibrational quanta in 0953-4075/29/8/018/img5 by 4 eV incident energy electrons display a strong trend to zero for forward and backward scattering which is characteristic of `symmetry-forbidden' transitions. This DCS behaviour is postulated here to be produced by a Feshbach resonant mechanism involving a low-lying bent excited state of 0953-4075/29/8/018/img5. The model described here identifies three additional low-lying bent excited states of 0953-4075/29/8/018/img5 which could also be parent states for core-excited Feshbach resonances, one of which may play a role in dissociative attachment in this 3.5 - 5.0 eV energy region. The resonant vibrational excitation mechanism proposed here is also believed to be operative in other polyatomic molecules and could be investigated by performing selected electron energy-loss measurements within the lowest energy resonance regions of the molecules 0953-4075/29/8/018/img8 and 0953-4075/29/8/018/img9.

  5. Active Vibration Control of a Nonlinear Beam with Self- and External Excitations

    Directory of Open Access Journals (Sweden)

    J. Warminski


    Full Text Available An application of the nonlinear saturation control (NSC algorithm for a self-excited strongly nonlinear beam structure driven by an external force is presented in the paper. The mathematical model accounts for an Euler-Bernoulli beam with nonlinear curvature, reduced to first mode oscillations. It is assumed that the beam vibrates in the presence of a harmonic excitation close to the first natural frequency of the beam, and additionally the beam is self-excited by fluid flow, which is modelled by a nonlinear Rayleigh term for self-excitation. The self- and externally excited vibrations have been reduced by the application of an active, saturation-based controller. The approximate analytical solutions for a full structure have been found by the multiple time scales method, up to the first-order approximation. The analytical solutions have been compared with numerical results obtained from direct integration of the ordinary differential equations of motion. Finally, the influence of a negative damping term and the controller's parameters for effective vibrations suppression are presented.

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

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


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

  7. Vibrational excitation of hydrogen molecules by two-photon absorption and third-harmonic generation (United States)

    Miyamoto, Yuki; Hara, Hideaki; Hiraki, Takahiro; Masuda, Takahiko; Sasao, Noboru; Uetake, Satoshi; Yoshimi, Akihiro; Yoshimura, Koji; Yoshimura, Motohiko


    We report the coherent excitation of the vibrational state of hydrogen molecules by two-photon absorption and the resultant third-harmonic generation (THG). Parahydrogen molecules cooled by liquid nitrogen are irradiated by mid-infrared nanosecond pulses at 4.8 μm with a nearly Fourier-transform-limited linewidth. The first excited vibrational state of parahydrogen is populated by two-photon absorption of the mid-infrared photons. Because of the narrow linewidth of the mid-infrared pulses, coherence between the ground and excited states is sufficient to induce higher-order processes. Near-infrared photons from the THG are observed at 1.6 μm. The dependence of the intensity of the near-infrared radiation on mid-infrared pulse energy, target pressure, and cell length is determined. We used a simple formula for THG with consideration of realistic experimental conditions to explain the observed results.

  8. Study on antilock brake system with elastic membrane vibration generated by controlled solenoid excitation (United States)

    Wibowo, Zakaria, Lambang, Lullus; Triyono, Muhayat, Nurul


    The most effective chassis control system for improving vehicle safety during severe braking is anti-lock braking system (ABS). Antilock effect can be gained by vibrate the pad brake at 7 to 20 cycle per second. The aim of this study is to design a new method of antilock braking system with membrane elastic vibrated by solenoid. The influence of the pressure fluctuations of brake fluid is investigated. Vibration data is collected using a small portable accelerometer-slam stick. The experiment results that the vibration of brake pad caused by controlled solenoid excitation at 10 Hz is obtained by our new method. The result of measurements can be altered by varying brake fluid pressure.

  9. Study on antilock brake system with elastic membrane vibration generated by controlled solenoid excitation

    Energy Technology Data Exchange (ETDEWEB)

    Wibowo,, E-mail:; Zakaria,, E-mail:; Lambang, Lullus, E-mail:; Triyono,, E-mail:; Muhayat, Nurul, E-mail: [Mechanical Engineering Department, Sebelas Maret University, Surakarta 57128 (Indonesia)


    The most effective chassis control system for improving vehicle safety during severe braking is anti-lock braking system (ABS). Antilock effect can be gained by vibrate the pad brake at 7 to 20 cycle per second. The aim of this study is to design a new method of antilock braking system with membrane elastic vibrated by solenoid. The influence of the pressure fluctuations of brake fluid is investigated. Vibration data is collected using a small portable accelerometer-slam stick. The experiment results that the vibration of brake pad caused by controlled solenoid excitation at 10 Hz is obtained by our new method. The result of measurements can be altered by varying brake fluid pressure.

  10. Hybrid Vibration Control under Broadband Excitation and Variable Temperature Using Viscoelastic Neutralizer and Adaptive Feedforward Approach

    Directory of Open Access Journals (Sweden)

    João C. O. Marra


    Full Text Available Vibratory phenomena have always surrounded human life. The need for more knowledge and domain of such phenomena increases more and more, especially in the modern society where the human-machine integration becomes closer day after day. In that context, this work deals with the development and practical implementation of a hybrid (passive-active/adaptive vibration control system over a metallic beam excited by a broadband signal and under variable temperature, between 5 and 35°C. Since temperature variations affect directly and considerably the performance of the passive control system, composed of a viscoelastic dynamic vibration neutralizer (also called a viscoelastic dynamic vibration absorber, the associative strategy of using an active-adaptive vibration control system (based on a feedforward approach with the use of the FXLMS algorithm working together with the passive one has shown to be a good option to compensate the neutralizer loss of performance and generally maintain the extended overall level of vibration control. As an additional gain, the association of both vibration control systems (passive and active-adaptive has improved the attenuation of vibration levels. Some key steps matured over years of research on this experimental setup are presented in this paper.

  11. Synchronization of three homodromy coupled exciters in a non-resonant vibrating system of plane motion (United States)

    Zhang, Xue-Liang; Wen, Bang-Chun; Zhao, Chun-Yu


    In this paper, the synchronization problem of three homodromy coupled exciters in a non-resonant vibrating system of plane motion is studied. By introducing the average method of modified small parameters, we deduced dimensionless coupling equation of three exciters, which converted the problem of synchronization into that of the existence and stability of zero solutions for the average differential equations of the small parameters. Based on the dimensionless coupling torques and characteristics of the corresponding limited functions, the synchronization criterion for three exciters was derived as the absolute value of dimensionless residual torque difference between arbitrary two motors being less than the maximum of their dimensionless coupling torques. The stability criterion of its synchronous state lies in the double-condition that the inertia coupling matrix is positive definite and all its elements are positive as well. The synchronization determinants are the coefficients of synchronization ability, also called as the general dynamical symmetry coefficients. The double-equilibrium state of the vibrating system is manifested by numeric method, and the numeric and simulation results derived thereof indicate the indispensable and crucial role the structural parameters of the vibrating system play in the stability criterion of synchronous operation. Besides, by adjusting its structural parameters, the elliptical motion of the vibrating system successfully met the requirements in engineering applications.

  12. Lifetime-vibrational interference effects in resonantly excited x-ray emission spectra of CO

    Energy Technology Data Exchange (ETDEWEB)

    Skytt, P.; Glans, P.; Gunnelin, K. [Uppsala Univ. (Sweden)] [and others


    The parity selection rule for resonant X-ray emission as demonstrated for O{sub 2} and N{sub 2} can be seen as an effect of interference between coherently excited degenerate localized core states. One system where the core state degeneracy is not exact but somewhat lifted was previously studied at ALS, namely the resonant X-ray emission of amino-substituted benzene (aniline). It was shown that the X-ray fluorescence spectrum resulting from excitation of the C1s at the site of the {open_quotes}aminocarbon{close_quotes} could be described in a picture separating the excitation and the emission processes, whereas the spectrum corresponding to the quasi-degenerate carbons could not. Thus, in this case it was necessary to take interference effects between the quasi-degenerate intermediate core excited states into account in order to obtain agreement between calculations and experiment. The different vibrational levels of core excited states in molecules have energy splittings which are of the same order of magnitude as the natural lifetime broadening of core excitations in the soft X-ray range. Therefore, lifetime-vibrational interference effects are likely to appear and influence the band shapes in resonant X-ray emission spectra. Lifetime-vibrational interference has been studied in non-resonant X-ray emission, and in Auger spectra. In this report the authors discuss results of selectively excited soft X-ray fluorescence spectra of molecules, where they focus on lifetime-interference effects appearing in the band shapes.

  13. Directing the path of light-induced electron transfer at a molecular fork using vibrational excitation (United States)

    Delor, Milan; Archer, Stuart A.; Keane, Theo; Meijer, Anthony J. H. M.; Sazanovich, Igor V.; Greetham, Gregory M.; Towrie, Michael; Weinstein, Julia A.


    Ultrafast electron transfer in condensed-phase molecular systems is often strongly coupled to intramolecular vibrations that can promote, suppress and direct electronic processes. Recent experiments exploring this phenomenon proved that light-induced electron transfer can be strongly modulated by vibrational excitation, suggesting a new avenue for active control over molecular function. Here, we achieve the first example of such explicit vibrational control through judicious design of a Pt(II)-acetylide charge-transfer donor-bridge-acceptor-bridge-donor 'fork' system: asymmetric 13C isotopic labelling of one of the two -C≡C- bridges makes the two parallel and otherwise identical donor→acceptor electron-transfer pathways structurally distinct, enabling independent vibrational perturbation of either. Applying an ultrafast UVpump(excitation)-IRpump(perturbation)-IRprobe(monitoring) pulse sequence, we show that the pathway that is vibrationally perturbed during UV-induced electron transfer is dramatically slowed down compared to its unperturbed counterpart. One can thus choose the dominant electron transfer pathway. The findings deliver a new opportunity for precise perturbative control of electronic energy propagation in molecular devices.

  14. Non-stationary random vibration analysis of structures under multiple correlated normal random excitations (United States)

    Li, Yanbin; Mulani, Sameer B.; Kapania, Rakesh K.; Fei, Qingguo; Wu, Shaoqing


    An algorithm that integrates Karhunen-Loeve expansion (KLE) and the finite element method (FEM) is proposed to perform non-stationary random vibration analysis of structures under excitations, represented by multiple random processes that are correlated in both time and spatial domains. In KLE, the auto-covariance functions of random excitations are discretized using orthogonal basis functions. The KLE for multiple correlated random excitations relies on expansions in terms of correlated sets of random variables reflecting the cross-covariance of the random processes. During the response calculations, the eigenfunctions of KLE used to represent excitations are applied as forcing functions to the structure. The proposed algorithm is applied to a 2DOF system, a 2D cantilever beam and a 3D aircraft wing under both stationary and non-stationary correlated random excitations. Two methods are adopted to obtain the structural responses: a) the modal method and b) the direct method. Both the methods provide the statistics of the dynamic response with sufficient accuracy. The structural responses under the same type of correlated random excitations are bounded by the response obtained by perfectly correlated and uncorrelated random excitations. The structural response increases with a decrease in the correlation length and with an increase in the correlation magnitude. The proposed methodology can be applied for the analysis of any complex structure under any type of random excitation.

  15. Active and passive vibration isolation in piezoelectric phononic rods with external voltage excitation

    Directory of Open Access Journals (Sweden)

    Qicheng Zhang


    Full Text Available Active piezoelectric materials are applied to one-dimensional phononic crystals, for the control of longitudinal vibration propagation both in active and passive modes. Based on the electromechanical coupling between the acoustical vibration and electric field, the electromechanical equivalent method is taken to theoretically predict the transmission spectrum of the longitudinal vibration. It is shown that the phononic rod can suppress the vibration efficiently at the frequencies of interest, by actively optimizing the motions of piezoelectric elements. In an illustrated phononic rod of 11.2cm long, active tunable isolations of more than 20dB at low frequencies (500Hz-14kHz are generated by controlling the excitation voltages of piezoelectric elements. Meanwhile, passive fixed isolation at high frequencies (14k-63kHz are presented by its periodicity characteristics. Finite element simulations and vibration experiments on the rod demonstrate the effectiveness of the approach in terms of its vibration isolation capabilities and tunable characteristics. This phononic rod can be manufactured easily and provides numerous potential applications in designing isolation mounts and platforms.

  16. Charging power optimization for nonlinear vibration energy harvesting systems subjected to arbitrary, persistent base excitations (United States)

    Dai, Quanqi; Harne, Ryan L.


    The vibrations of mechanical systems and structures are often a combination of periodic and random motions. Emerging interest to exploit nonlinearities in vibration energy harvesting systems for charging microelectronics may be challenged by such reality due to the potential to transition between favorable and unfavorable dynamic regimes for DC power delivery. Therefore, a need exists to devise an optimization method whereby charging power from nonlinear energy harvesters remains maximized when excitation conditions are neither purely harmonic nor purely random, which have been the attention of past research. This study meets the need by building from an analytical approach that characterizes the dynamic response of nonlinear energy harvesting platforms subjected to combined harmonic and stochastic base accelerations. Here, analytical expressions are formulated and validated to optimize charging power while the influences of the relative proportions of excitation types are concurrently assessed. It is found that about a 2 times deviation in optimal resistive loads can reduce the charging power by 20% when the system is more prominently driven by harmonic base accelerations, whereas a greater proportion of stochastic excitation results in a 11% reduction in power for the same resistance deviation. In addition, the results reveal that when the frequency of a predominantly harmonic excitation deviates by 50% from optimal conditions the charging power reduces by 70%, whereas the same frequency deviation for a more stochastically dominated excitation reduce total DC power by only 20%. These results underscore the need for maximizing direct current power delivery for nonlinear energy harvesting systems in practical operating environments.

  17. Can Internal Conversion BE Controlled by Mode-Specific Vibrational Excitation in Polyatomic Molecules (United States)

    Portnov, Alexander; Epshtein, Michael; Bar, Ilana


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

  18. Coupled vibrations of a structure and fluid excited by pressure shocks. [BWR

    Energy Technology Data Exchange (ETDEWEB)

    Arros, J.


    The dynamic behavior of an axisymmetric boiling water reactor suppression pool structure and the embedded water under the excitation of the pressure waves from collapsing steam bubbles was studied with a finite element model. The structure was analyzed with thin shell elements. The fluid volume is divided into isoparametric quadrilateral toroidal elements with pressure as the nodal parameter. A water source element was utilized to model the pressure shock excitation. Nonaxisymmetric pressure loads and vibration modes were expressed as a Fourier series in the circumferential coordinate. The system of equations for the structure and fluid was integrated in time using the central difference scheme.

  19. Threshold vibrational excitation of CO{sub 2} by slow electrons

    Energy Technology Data Exchange (ETDEWEB)

    Vanroose, Wim; Zhang, Zhiyong; McCurdy, C.W.; Rescigno, T.N.


    Threshold structures, reminiscent of those seen in the polar hydrogen halides, have recently been observed in the cross sections for electron impact excitation of certain vibrational levels of the non-polar CO2 molecule. These structures occur at energies outside the range where shape resonances dominate the dynamics. We propose a virtual state model that describes the multi-dimensional nuclear dynamics during the collision and explains quantitatively the selectivity observed in the excitation of the Fermi dyad, as well as the pattern of threshold peaks and oscillations seen in the upper levels of the higher polyads.

  20. Theoretical Vibration Analysis Regarding Excitation due to Elliptical Shaft Journals in Sleeve Bearings of Electrical Motors

    Directory of Open Access Journals (Sweden)

    Ulrich Werner


    Full Text Available This paper shows a theoretical vibration analysis regarding excitation due to elliptical shaft journals in sleeve bearings of electrical motors, based on a simplified rotordynamic model. It is shown that elliptical shaft journals lead to kinematic constraints regarding the movement of the shaft journals on the oil film of the sleeve bearings and therefore to an excitation of the rotordynamic system. The solution of the linear differential equation system leads to the mathematical description of the movement of the rotor mass, the shaft journals, and the sleeve bearing housings. Additionally the relative movements between the shaft journals and the bearing housings are deduced, as well as the bearing housing vibration velocities. The presented simplified rotordynamic model can also be applied to rotating machines, other than electrical machines. In this case, only the electromagnetic spring value cm has to be put to zero.

  1. Excitation of vibrational quanta in furfural by intermediate-energy electrons

    Energy Technology Data Exchange (ETDEWEB)

    Jones, D. B. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Neves, R. F. C. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Instituto Federal do Sul de Minas Gerais, Campus Poços de Caldas, Minas Gerais (Brazil); Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, MG (Brazil); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, 36036-900, Juiz de Fora, MG (Brazil); Costa, R. F. da [Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, Campinas, 13083-859 São Paulo (Brazil); Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Santo André, 09210-580 São Paulo (Brazil); Varella, M. T. do N. [Instituto de Física, Universidade de São Paulo, CP 66318, 05315-970 São Paulo, São Paulo (Brazil); Bettega, M. H. F. [Departamento de Física, Universidade Federal do Paraná, CP 19044, 81531-990 Curitiba, Paraná (Brazil); Lima, M. A. P. [Instituto de Física “Gleb Wataghin,” Universidade Estadual de Campinas, Campinas, 13083-859 São Paulo (Brazil); García, G. [Instituto de Física Fundamental, CSIC, Serrano 113-bis, 28006 Madrid (Spain); and others


    We report cross sections for electron-impact excitation of vibrational quanta in furfural, at intermediate incident electron energies (20, 30, and 40 eV). The present differential cross sections are measured over the scattered electron angular range 10°–90°, with corresponding integral cross sections subsequently being determined. Furfural is a viable plant-derived alternative to petrochemicals, being produced via low-temperature plasma treatment of biomass. Current yields, however, need to be significantly improved, possibly through modelling, with the present cross sections being an important component of such simulations. To the best of our knowledge, there are no other cross sections for vibrational excitation of furfural available in the literature, so the present data are valuable for this important molecule.

  2. Control Application of Piezoelectric Materials to Aeroelastic Self-Excited Vibrations

    Directory of Open Access Journals (Sweden)

    Mohammad Amin Rashidifar


    Full Text Available A method for application of piezoelectric materials to aeroelasticity of turbomachinery blades is presented. The governing differential equations of an overhung beam are established. The induced voltage in attached piezoelectric sensors due to the strain of the beam is calculated. In aeroelastic self-excited vibrations, the aerodynamic generalized force of a specified mode can be described as a linear function of the generalized coordinate and its derivatives. This simplifies the closed loop system designed for vibration control of the corresponding structure. On the other hand, there is an industrial interest in measurement of displacement, velocity, acceleration, or a contribution of them for machinery condition monitoring. Considering this criterion in quadratic optimal control systems, a special style of performance index is configured. Utilizing the current relations in an aeroelastic case with proper attachment of piezoelectric elements can provide higher margin of instability and lead to lower vibration magnitude.

  3. Vibrational dynamics of aniline (N2)1 clusters in their first excited singlet state (United States)

    Hineman, M. F.; Kim, S. K.; Bernstein, E. R.; Kelley, D. F.


    The first excited singlet state S1 vibrational dynamics of aniline(N2)1 clusters are studied and compared to previous results on aniline(CH4)1 and aniline(Ar)1. Intramolecular vibrational energy redistribution (IVR) and vibrational predissociation (VP) rates fall between the two extremes of the CH4 (fast IVR, slow VP) and Ar (slow IVR, fast VP) cluster results as is predicted by a serial IVR/VP model using Fermi's golden rule to describe IVR processes and a restricted Rice-Ramsperger-Kassel-Marcus (RRKM) theory to describe unimolecular VP rates. The density of states is the most important factor determining the rates. Two product states, 00 and 10b1, of bare aniline and one intermediate state ˜(00) in the overall IVR/VP process are observed and time resolved measurements are obtained for the 000 and ˜(000) transitions. The results are modeled with the serial mechanism described above.

  4. Cross Sections and Rate Coefficients for Vibrational Excitation of HeH+ Molecule by Electron Impact

    Directory of Open Access Journals (Sweden)

    Mehdi Ayouz


    Full Text Available Cross sections and thermally-averaged rate coefficients for vibration (de-excitation of HeH + by an electron impact are computed using a theoretical approach that combines the multi-channel quantum defect theory and the UK R-matrix code. Fitting formulas with a few numerical parameters are derived for the obtained rate coefficients. The interval of applicability of the formulas is from 40 to 10,000 K.

  5. Study on hydraulic exciting vibration due to flexible valve in pump system with method of characteristics in the time domain (United States)

    Yu, Y. H.; Liu, D.; Yang, X. F.; Si, J.


    To analyse the flow characteristics of leakage as well as the mechanism of selfexcited vibration in valves, the method of characteristics was used to assess the effect of flexible valve leakage on the self-excited vibration in water-supply pump system. Piezometric head in upstream of the valve as a function of time was obtained. Two comparative schemes were proposed to simulate the process of self-excited vibration by changing the length, the material of the pipeline and the leakage of valves in the above pump system. It is shown that the length and material of the pipe significantly affect the amplitude and cycle of self-excited vibration as well as the increasing rate of the vibration amplitude. In addition, the leakage of the valve has little influence on the amplitude and cycle of self-excited vibration, but has a significant effect on the increasing rate of vibration amplitude. A pipe explosion accident may occur without the inhibiting of self-excited vibration.

  6. Mode coupling and multiquantum vibrational excitations in Feshbach-resonant positron annihilation in molecules (United States)

    Gribakin, G. F.; Stanton, J. F.; Danielson, J. R.; Natisin, M. R.; Surko, C. M.


    The dominant mechanism of low-energy positron annihilation in polyatomic molecules is through positron capture in vibrational Feshbach resonances (VFR). In this paper, we investigate theoretically the effect of anharmonic terms in the vibrational Hamiltonian on positron annihilation rates. Such interactions enable positron capture in VFRs associated with multiquantum vibrational excitations, leading to enhanced annihilation. Mode coupling can also lead to faster depopulation of VFRs, thereby reducing their contribution to the annihilation rates. To analyze this complex picture, we use coupled-cluster methods to calculate the anharmonic vibrational spectra and dipole transition amplitudes for chloroform, chloroform-d1, 1,1-dichloroethylene, and methanol, and use these data to compute positron resonant annihilation rates for these molecules. Theoretical predictions are compared with the annihilation rates measured as a function of incident positron energy. The results demonstrate the importance of mode coupling in both enhancement and suppression of the VFR. There is also experimental evidence for the direct excitation of multimode VFR. Their contribution is analyzed using a statistical approach, with an outlook towards more accurate treatment of this phenomenon.

  7. Vibration Analysis and Design of a Structure Subjected to Human Walking Excitations

    Directory of Open Access Journals (Sweden)

    M. Setareh


    Full Text Available Annoying building floor vibrations have become a serious serviceability issue. This is mainly due to decrease in the system mass resulting from the use of higher strength materials; use of computer-assisted design and the Load and Resistance Factor Design Method to optimize the structure based on the strength requirements; fewer partitions and more innovative designs by architects achieving long, column free spans resulting in a reduction in the natural frequency and damping. This paper provides details of the vibration analysis and design of a novel office building. Three-dimensional computer models of the structure were created and various modifications were made to the original structure, designed based on static loads, to reduce the possible excessive floor vibrations when subjected to walking excitations. Tuned mass dampers were also designed as a back-up vibration control system. A series of dynamic tests were conducted on the building floor to identify the dynamic properties of the structure and these were then used to update the original computer model. Finally, various forcing functions representing human walks and the updated computer model of the structure were used to evaluate the accuracy of the walking excitation force models to predict the structural response. Conclusions are made on the validity of each forcing function studied here.

  8. The separation of vibrational coherence from ground- and excited-electronic states in P3HT film

    KAUST Repository

    Song, Yin


    © 2015 AIP Publishing LLC. Concurrence of the vibrational coherence and ultrafast electron transfer has been observed in polymer/fullerene blends. However, it is difficult to experimentally investigate the role that the excited-state vibrational coherence plays during the electron transfer process since vibrational coherence from the ground- and excited-electronic states is usually temporally and spectrally overlapped. Here, we performed 2-dimensional electronic spectroscopy (2D ES) measurements on poly(3-hexylthiophene) (P3HT) films. By Fourier transforming the whole 2D ES datasets (S (λ 1, T∼ 2, λ 3)) along the population time (T∼ 2) axis, we develop and propose a protocol capable of separating vibrational coherence from the ground- and excited-electronic states in 3D rephasing and nonrephasing beating maps (S (λ 1, ν∼ 2, λ 3)). We found that the vibrational coherence from pure excited electronic states appears at positive frequency (+ ν∼ 2) in the rephasing beating map and at negative frequency (- ν∼ 2) in the nonrephasing beating map. Furthermore, we also found that vibrational coherence from excited electronic state had a long dephasing time of 244 fs. The long-lived excited-state vibrational coherence indicates that coherence may be involved in the electron transfer process. Our findings not only shed light on the mechanism of ultrafast electron transfer in organic photovoltaics but also are beneficial for the study of the coherence effect on photoexcited dynamics in other systems.

  9. Near threshold vibrational excitation of molecules by positron impact: A projection operator approach

    Energy Technology Data Exchange (ETDEWEB)

    Varella, Marcio T. do N [Instituto de Fisica, Universidade de Sao Paulo, 05315-970 Sao Paulo, SP (Brazil)], E-mail:; Oliveira, Eliane M. de; Lima, Marco A.P. [Instituto de Fisica Gleb Wataghin, Universidade Estadual de Campinas, 13083-970 Campinas, SP (Brazil)


    We report vibrational excitation ({nu}{sub i}=0{yields}{nu}{sub f}=1) cross-sections for positron scattering by H{sub 2} and model calculations for the ({nu}{sub i}=0{yields}{nu}{sub f}=1) excitation of the C-C symmetric stretch mode of C{sub 2}H{sub 2}. The Feshbach projection operator formalism was employed to vibrationally resolve the fixed-nuclei phase shifts obtained with the Schwinger multichannel method. The near threshold behavior of H{sub 2} and C{sub 2}H{sub 2} significantly differ in the sense that no low lying singularity (either virtual or bound state) was found for the former, while a e{sup +}-acetylene virtual state was found at the equilibrium geometry (this virtual state becomes a bound state upon stretching the molecule). For C{sub 2}H{sub 2}, we also performed model calculations comparing excitation cross-sections arising from virtual (-i{kappa}{sub 0}) and bound (+i{kappa}{sub 0}) states symmetrically located around the origin of the complex momentum plane (i.e. having the same {kappa}{sub 0}). The virtual state is seen to significantly couple to vibrations, and similar cross-sections were obtained for shallow bound and virtual states.

  10. Spectroscopic Study and Astronomical Detection of Vibrationally Excited n-PROPYL Cyanide (United States)

    Müller, Holger S. P.; Wehres, Nadine; Wilkins, Olivia H.; Lewen, Frank; Schlemmer, Stephan; Walters, Adam; Vicente, Rémi; Liu, Delong; Garrod, Robin T.; Belloche, Arnaud; Menten, Karl M.


    We have obtained ALMA data of Sagittarius (Sgr for short) B2(N) between 84.0 and 114.4 GHz in its Early Science Cycles 0 and 1. We have focused our analyses on the northern, secondary hot molecular core Sgr B2(N2) because of the smaller line widths. The survey led to the first detection of a branched alkyl compound, iso-propyl cyanide, i-C_3H_7CN, in space besides the ˜2.5 times more abundant straight chain isomer n-propyl cyanide, a molecule which we had detected in our IRAM 30 m survey. We suspected to be able to detect n-propyl cyanide in vibrationally excited states in our ALMA data. We have recorded laboratory rotational spectra of this molecule in three large frequency regions and identified several excited vibrational states. The analyses of these spectra have focused on the 36 to 70 GHz and 89 to 127 GHz regions and on the four lowest excited vibrational states of both the lower lying gauche- and the slightly higher lying anti-conformer for which rotational constants had been published. We will present results of our laboratory spectroscopic investigations and will report on the detection of these states toward Sgr B2(N2). A. Belloche et al., Science 345 (2014) 1584. A. Belloche et al., A&A 499 (2009) 215. E. Hirota, J. Chem. Phys. 37 (1962) 2918.

  11. Ultrafast Desorption by Impulsive Vibrational Excitation (DIVE). Applications in laser surgery, mass spectrometry and towards ultimate limits in biodiagnosis

    Energy Technology Data Exchange (ETDEWEB)

    Ren, Ling


    The prospects for minimally invasive surgery, spatial imaging with mass spectrometry and rapid high throughput biodiagnosis require new means of tissue incision and biomolecule extraction with conserved molecular structure. Towards this aim, a laser ablation process is utilized in this dissertation, which is capable of performing precise tissue incision with minimal collateral damage and extracting intact biological entities with conserved biological functions. The method is based on the recently developed Picosecond Infrared Laser (PIRL) designed to excite selectively the water vibrational modes under the condition of ultrafast Desorption by Impulsive Vibrational Excitation (DIVE). The basic concept is that the selectively excited water molecules act as propellant to ablate whole biological complexes into the plume, faster than any thermal deleterious effect or fragmentation that would mask molecular identities.The PIRL ablation under DIVE condition is applied for the first time to six types of ocular tissues, rendering precise and minimally invasive incisions in a well-controlled and reproducible way. An eminent demonstration is the contact-free and applanation-free corneal trephination with the PIRL. Mass spectrometry and other analytical techniques show that great abundance of proteins with various molecular weights are extracted from the tissue by the PIRL ablation, and that fragmentation or other chemical alternation does not occur to the proteins in the ablation plume. With various microscope imaging and biochemical analysis methods, nano-scale single protein molecules, viruses and cells in the ablation plume are found to be morphologically and functionally identical to their corresponding controls. The PIRL ablation provides a new means to push the frontiers of laser surgery in ophthalmology and can be applied to resolve chemical activities in situ and in vivo. The most important finding is the conserved nature of the extracted biological entities

  12. Modelling and Analysis of Automobile Vibration System Based on Fuzzy Theory under Different Road Excitation Information

    Directory of Open Access Journals (Sweden)

    Xue-wen Chen


    Full Text Available A fuzzy increment controller is designed aimed at the vibration system of automobile active suspension with seven degrees of freedom (DOF. For decreasing vibration, an active control force is acquired by created Proportion-Integration-Differentiation (PID controller. The controller’s parameters are adjusted by a fuzzy increment controller with self-modifying parameters functions, which adopts the deviation and its rate of change of the body’s vertical vibration velocity and the desired value in the position of the front and rear suspension as the input variables based on 49 fuzzy control rules. Adopting Simulink, the fuzzy increment controller is validated under different road excitation, such as the white noise input with four-wheel correlation in time-domain, the sinusoidal input, and the pulse input of C-grade road surface. The simulation results show that the proposed controller can reduce obviously the vehicle vibration compared to other independent control types in performance indexes, such as, the root mean square value of the body’s vertical vibration acceleration, pitching, and rolling angular acceleration.

  13. Rate coefficients for dissociative attachment and resonant electron-impact dissociation involving vibrationally excited O{sub 2} molecules

    Energy Technology Data Exchange (ETDEWEB)

    Laporta, V. [Istituto di Metodologie Inorganiche e dei Plasmi, CNR, Bari, Italy and Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom); Celiberto, R. [Dipartimento di Ingegneria Civile, Ambientale, del Territorio, Edile e di Chimica, Politecnico di Bari, Italy and Istituto di Metodologie Inorganiche e dei Plasmi, CNR, Bari (Italy); Tennyson, J. [Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom)


    Rate coefficients for dissociative electron attachment and electron-impact dissociation processes, involving vibrationally excited molecular oxygen, are presented. Analytical fits of the calculated numerical data, useful in the applications, are also provided.

  14. Selective excitation of a vibrational level within the electronic ground state of a polyatomic molecule with ultra pulses

    CSIR Research Space (South Africa)

    de Clercq, L


    Full Text Available Coherent control of the upper vibrational level populations in the electronic ground state of a polyatomic molecule was simulated. Results indicate that selective excitation of a specific upper state level is possible...

  15. Selective excitation of a vibrational level within the electronic ground state of a polyatomic molecule with ultra short pulses

    CSIR Research Space (South Africa)

    De Clercq, L


    Full Text Available Coherent control of the upper vibrational level populations in the electronic ground state of a polyatomic molecule was simulated. Results indicate that selective excitation of a specific upper state level is possible....

  16. Collisional relaxation of the three vibrationally excited difluorobenzene isomers by collisions with CO2: effect of donor vibrational mode. (United States)

    Mitchell, Deborah G; Johnson, Alan M; Johnson, Jeremy A; Judd, Kortney A; Kim, Kilyoung; Mayhew, Maurine; Powell, Amber L; Sevy, Eric T


    Relaxation of highly vibrationally excited 1,2-, 1,3-, and 1,4-difluorobenzne (DFB) by collisions with carbon dioxide has been investigated using diode laser transient absorption spectroscopy. Vibrationally hot DFB (E' approximately 41,000 cm(-1)) was prepared by 248 nm excimer laser excitation followed by rapid radiationless relaxation to the ground electronic state. Collisions between hot DFB isomers and CO2 result in large amounts of rotational and translational energy transfer from the hot donors to the bath. The CO2 nascent rotational population distribution of the high-J (J = 58-80) tail of the 00(0)0 state was probed at short times following the excimer laser pulse to measure rate constants and probabilities for collisions populating these states. The amount of translational energy gained by CO2 during collisions was determined using Doppler spectroscopy to measure the width of the absorption line for each transition. The energy transfer probability distribution function, P(E,E'), for the large DeltaE tail was obtained by resorting the state-indexed energy transfer probabilities as a function of DeltaE. P(E,E') was fit to a biexponential function to determine the average energy transferred in a single DFB/CO2 collision and fit parameters describing the shape of P(E,E'). P(E,E') fit parameters for DFB/CO2 and the previously studied C6F6/CO2 system are compared to various donor molecular properties. A model based on Fermi's Golden Rule indicates that the shape of P(E,E') is primarily determined by the low-frequency out-of-plane donor vibrational modes. A fractional mode population analysis is performed, which suggests that for energy transfer from DFB and C6F6 to CO2 the two key donor vibrational modes from which energy leaks out of the donor into the bath are nu11 and nu16. These "gateway" modes are some of the same modes determined to be the most efficient energy transfer modes by quantum scattering studies of benzene/He collisions.

  17. Experimental Research on 2 : 1 Parametric Vibration of Stay Cable Model under Support Excitation

    Directory of Open Access Journals (Sweden)

    Li-Na Zhang


    Full Text Available For 2 : 1 parametric vibration problem of stay cable under support excitation, a sliding support only in the vertical moving is designed to simulate the bridge stay cable’s vibration test model. Meanwhile, using numerical simulation of cable free vibration and dynamic characteristic test analysis, the experimental research under various conditions is implemented in the actual cable-stayed bridge as the research object, which is compared with the corresponding numerical simulation results. According to the analysis results, it shows that as the vibration test model has 2 : 1 parametric vibration under the support excitation the results of maximum cable displacement from experimental analysis and numerical simulation are basically consistent which revealed that the parametric vibration of stay cable exists and is easy to occur. Additionally, when the bridge bearing excitation frequency is similar to the 2 : 1 frequency ratio, small excitation can indeed lead to the sharp “beat” vibration of cable; therefore it is very necessary to limit the amplitude of support excitation to prevent the occurrence of a large main parametric resonance.

  18. Controllable parametric excitation effect on linear and nonlinear vibrational resonances in the dynamics of a buckled beam (United States)

    Djomo Mbong, T. L. M.; Siewe Siewe, M.; Tchawoua, C.


    In this study, the effect of a controllable parametric excitation on both linear and nonlinear vibrational resonances on the dynamic of a buckled beam excited by a combination of uncontrollable low- and high-frequency periodic forces are investigated. First of all, the beam dynamic is assumed to be constrained by two periodic and independent ambient solicitations, such as wind and earthquake. An axial load of the beam represented by a periodic and parametric excitation is used to control the vibrational resonance phenomenon, induced by the presence of the two external excitations. Approximate analytical expressions for the linear response and the high-frequency force amplitude at which linear vibrational resonance occurs are obtained. An analytical expression of the amplitude of the nonlinear response at the superharmonic equal to the double of the low-frequency, is obtained. For all these expressions, we show the effect of the parametric excitation. We compare all the obtained results with the ones of the case where, the parametric force is absent. It is shown that, the presence of the parametric excitation permit the suppression of both linear and nonlinear vibrational resonances. Moreover, the vibration amplitudes of the buckled beam are significantly reduced, around certain threshold values for the amplitude and the frequency of the parametric excitation.

  19. Nonlinear Analysis of Cable Vibration of a Multispan Cable-Stayed Bridge under Transverse Excitation

    Directory of Open Access Journals (Sweden)

    Kun Lin


    Full Text Available The nonlinear vibrations of cable in a multispan cable-stayed bridge subjected to transverse excitation are investigated. The MECS (multielements cable system model, where multielements per cable stay are used, is built up and used to analyze the model properties of the multispan cable-stayed bridges. Then, a simplified two-degrees-of-freedom (2-DOFs model, where the tower or the deck is reduced to a beam, is proposed to analyze the nonlinear dynamic behaviors of the beam and cable. The results of MECS model analysis show that the main tower in the multispan cable-stayed bridge is prone to the transverse vibration, and the local vibration of cables only has a little impact on the frequency values of the global modes. The results of simplified model analysis show that the energy can be transformed between the modes of the beam and cable when the nature frequencies of them are very close. On the other hand, with the transverse excitation changing, the cable can exhibit richer quasi-periodic or chaotic motions due to the nonlinear terms caused by the coupled mode between the beam and cable.

  20. Lateral Vibrations of a Cable-Stayed Bridge under Crowd Excitation

    Directory of Open Access Journals (Sweden)

    Lijun Ouyang


    Full Text Available A cable-stayed bridge model under crowd excitation is established in this paper by considering the geometric nonlinear property of the cables. Lateral vibrations of the model are investigated by employing the center manifold theory, and the first-order approximation solution of the periodic vibration of the bridge is derived by using the energy method. Numerical simulations are carried out to verify the validity of our analytical expressions. Our research shows that the existence of the cables can reduce the amplitude and frequency of the bridge, especially for the large amplitude case. This might explain why measured data of a cable-stayed bridge (T-bridge in Japan vibrating under crowd excitation are much less than the theoretical results reported in previous studies in which the cable-stayed bridge is viewed as a single-degree-of-freedom system. Our analysis results suggest that the structure types of footbridges should not be easily ignored in the study of pedestrian-footbridge interaction.

  1. Ultrafast Control of the electronic phase of a manganite viamode-selective vibrational excitation

    Energy Technology Data Exchange (ETDEWEB)

    Rini, Matteo; Tobey, Ra' anan I.; Dean, Nicky; Tokura, Yoshinori; Schoenlein, Robert W.; Cavalleri, Andrea


    Controlling a phase of matter by coherently manipulatingspecific vibrational modes has long been an attractive (yet elusive) goalfor ultrafast science. Solids with strongly correlated electrons, inwhich even subtle crystallographic distortions can result in colossalchanges of the electronic and magnetic properties, could be directedbetween competing phases by such selective vibrational excitation. Inthis way, the dynamics of the electronic ground state of the systembecome accessible, and new insight into the underlying physics might begained. Here we report the ultrafast switching of the electronic phase ofa magnetoresistive manganite via direct excitation of a phonon mode at 71meV (17 THz). A prompt, five-order-of-magnitude drop in resistivity isobserved, associated with a non-equilibrium transition from the stableinsulating phase to a metastable metallic phase. In contrast withlight-induced, and current-driven phase transitions, the vibrationallydriven bandgap collapse observed here is not related to hot-carrierinjection and is uniquely attributed to a large-amplitude Mn-Odistortion. This corresponds to a perturbation of theperovskite-structure tolerance factor, which in turn controls theelectronic bandwidth via inter-site orbital overlap. Phase control bycoherent manipulation of selected metal--oxygen phonons should findextensive application in other complex solids--notably in copper oxidesuperconductors, in which the role of Cu-O vibrations on the electronicproperties is currently controversial.

  2. Rotationally resolved IR-diode laser studies of ground-state CO2 excited by collisions with vibrationally excited pyridine. (United States)

    Johnson, Jeremy A; Kim, Kilyoung; Mayhew, Maurine; Mitchell, Deborah G; Sevy, Eric T


    Relaxation of highly vibrationally excited pyridine (C5NH5) by collisions with carbon dioxide has been investigated using diode laser transient absorption spectroscopy. Vibrationally hot pyridine (E' = 40,660 cm(-1)) was prepared by 248 nm excimer laser excitation followed by rapid radiationless relaxation to the ground electronic state. Pyridine then collides with CO2, populating the high rotational CO2 states with large amounts of translational energy. The CO2 nascent rotational population distribution of the high-J (J = 58-80) tail of the 00(0)0 state was probed at short times following the excimer laser pulse to measure rate constants and probabilities for collisions populating these CO2 rotational states. Doppler spectroscopy was used to measure the CO2 recoil velocity distribution for J = 58-80 of the 00(0)0 state. The energy-transfer distribution function, P(E,E'), from E' - E approximately 1300-7000 cm(-1) was obtained by re-sorting the state-indexed energy-transfer probabilities as a function of DeltaE. P(E,E') is fit to an exponential or biexponential function to determine the average energy transferred in a single collision between pyridine and CO2. Also obtained are fit parameters that can be compared to previously studied systems (pyrazine, C6F6, methylpyrazine, and pyrimidine/CO2). Although the rotational and translational temperatures that describe pyridine/CO2 energy transfer are similar to previous systems, the energy-transfer probabilities are much smaller. P(E,E') fit parameters for pyridine/CO2 and the four previously studied systems are compared to various donor molecular properties. Finally, P(E,E') is analyzed in the context of two models, one indicating that P(E,E') shape is primarily determined by the low-frequency out-of-plane donor vibrational modes, and the other that indicates that P(E,E') shape can be determined from how the donor molecule final density of states changes with DeltaE.

  3. Theoretical and experimental study of the vibrational excitations in ethane monolayers adsorbed on graphite (0001) surfaces

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Taub, H.


    The collective vibrational excitations of two different crystalline monolayer phases of ethane (C2H6) adsorbed on the graphite (0001) surface have been investigated theoretically and experimentally. The monolayer phases studied are the commensurate 7/8 ×4 structure in which the ethane molecules lie...... on their side in a herringbone arrangement and the commensurate 7/8 × 7/8 structure in which the molecules stand on-end with the C–C bond perpendicular to the surface. Semiempirical atom–atom potentials have been used to model the intermolecular and molecule–substrate interactions in calculations...... of the observed vibrational modes. Moreover, they suggest that an important feature of the herringbone phase dynamics is a coupling of the lowest-frequency librational mode to the vibratory mode perpendicular to the surface. Calculations of the phonon dispersion relations, the phonon density of states...

  4. "Vibrational bonding": a new type of chemical bond is discovered. (United States)

    Rhodes, Christopher J; Macrae, Roderick M


    A long-sought but elusive new type of chemical bond, occurring on a minimum-free, purely repulsive potential energy surface, has recently been convincingly shown to be possible on the basis of high-level quantum-chemical calculations. This type of bond, termed a vibrational bond, forms because the total energy, including the dynamical energy of the nuclei, is lower than the total energy of the dissociated products, including their vibrational zero-point energy. For this to be the case, the ZPE of the product molecule must be very high, which is ensured by replacing a conventional hydrogen atom with its light isotope muonium (Mu, mass = 1/9 u) in the system Br-H-Br, a natural transition state in the reaction between Br and HBr. A paramagnetic species observed in the reaction Mu +Br2 has been proposed as a first experimental sighting of this species, but definitive identification remains challenging.

  5. The Role of Electronic Excitations on Chemical Reaction Dynamics at Metal, Semiconductor and Nanoparticle Surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Tully, John C. [Yale Univ., New Haven, CT (United States)


    Chemical reactions are often facilitated and steered when carried out on solid surfaces, essential for applications such as heterogeneous catalysis, solar energy conversion, corrosion, materials processing, and many others. A critical factor that can determine the rates and pathways of chemical reactions at surfaces is the efficiency and specificity of energy transfer; how fast does energy move around and where does it go? For reactions on insulator surfaces energy transfer generally moves in and out of vibrations of the adsorbed molecule and the underlying substrate. By contrast, on metal surfaces, metallic nanoparticles and semiconductors, another pathway for energy flow opens up, excitation and de-excitation of electrons. This so-called “nonadiabatic” mechanism often dominates the transfer of energy and can directly impact the course of a chemical reaction. Conventional computational methods such as molecular dynamics simulation do not account for this nonadiabatic behavior. The current DOE-BES funded project has focused on developing the underlying theoretical foundation and the computational methodology for the prediction of nonadiabatic chemical reaction dynamics at surfaces. The research has successfully opened up new methodology and new applications for molecular simulation. In particular, over the last three years, the “Electronic Friction” theory, pioneered by the PI, has now been developed into a stable and accurate computational method that is sufficiently practical to allow first principles “on-the-fly” simulation of chemical reaction dynamics at metal surfaces.

  6. Multivariate Chemical Image Fusion of Vibrational Spectroscopic Imaging Modalities

    Directory of Open Access Journals (Sweden)

    Aoife A. Gowen


    Full Text Available Chemical image fusion refers to the combination of chemical images from different modalities for improved characterisation of a sample. Challenges associated with existing approaches include: difficulties with imaging the same sample area or having identical pixels across microscopic modalities, lack of prior knowledge of sample composition and lack of knowledge regarding correlation between modalities for a given sample. In addition, the multivariate structure of chemical images is often overlooked when fusion is carried out. We address these challenges by proposing a framework for multivariate chemical image fusion of vibrational spectroscopic imaging modalities, demonstrating the approach for image registration, fusion and resolution enhancement of chemical images obtained with IR and Raman microscopy.

  7. Excited-state intramolecular hydrogen transfer (ESIHT) of 1,8-Dihydroxy-9,10-anthraquinone (DHAQ) characterized by ultrafast electronic and vibrational spectroscopy and computational modeling

    KAUST Repository

    Mohammed, Omar F.


    We combine ultrafast electronic and vibrational spectroscopy and computational modeling to investigate the photoinduced excited-state intramolecular hydrogen-transfer dynamics in 1,8-dihydroxy-9,10-anthraquinone (DHAQ) in tetrachloroethene, acetonitrile, dimethyl sulfoxide, and methanol. We analyze the electronic excited states of DHAQ with various possible hydrogen-bonding schemes and provide a general description of the electronic excited-state dynamics based on a systematic analysis of femtosecond UV/vis and UV/IR pump-probe spectroscopic data. Upon photoabsorption at 400 nm, the S 2 electronic excited state is initially populated, followed by a rapid equilibration within 150 fs through population transfer to the S 1 state where DHAQ exhibits ESIHT dynamics. In this equilibration process, the excited-state population is distributed between the 9,10-quinone (S2) and 1,10-quinone (S1) states while undergoing vibrational energy redistribution, vibrational cooling, and solvation dynamics on the 0.1-50 ps time scale. Transient UV/vis pump-probe data in methanol also suggest additional relaxation dynamics on the subnanosecond time scale, which we tentatively ascribe to hydrogen bond dynamics of DHAQ with the protic solvent, affecting the equilibrium population dynamics within the S2 and S1 electronic excited states. Ultimately, the two excited singlet states decay with a solvent-dependent time constant ranging from 139 to 210 ps. The concomitant electronic ground-state recovery is, however, only partial because a large fraction of the population relaxes to the first triplet state. From the similarity of the time scales involved, we conjecture that the solvent plays a crucial role in breaking the intramolecular hydrogen bond of DHAQ during the S2/S1 relaxation to either the ground or triplet state. © 2014 American Chemical Society.

  8. Quantum dynamics study on the binding of a positron to vibrationally excited states of hydrogen cyanide molecule (United States)

    Takayanagi, Toshiyuki; Suzuki, Kento; Yoshida, Takahiko; Kita, Yukiumi; Tachikawa, Masanori


    We present computational results of vibrationally enhanced positron annihilation in the e+ + HCN/DCN collisions within a local complex potential model. Vibrationally elastic and inelastic cross sections and effective annihilation rates were calculated by solving a time-dependent complex-potential Schrödinger equation under the ab initio potential energy surface for the positron attached HCN molecule, [HCN; e+], with multi-component configuration interaction level (Kita and Tachikawa, 2014). We discuss the effect of vibrational excitation on the positron affinities from the obtained vibrational resonance features.

  9. Vibration of a continuous beam excited by a moving mass and experimental validation (United States)

    Stancioiu, D.; James, S.; Ouyang, H.; Mottershead, J. E.


    The work presented in this paper deals with the vibration of a continuous slender beam excited by a mass moving at various speeds along it. An experimental model is designed and set up to study this problem. This model, which consists of a four-span continuous beam traversed by a moving mass at a constant speed, is used to build a theoretical model for the supporting structure. A series of tests designed to assess the accuracy of the model are carried out. The final section of the paper is dedicated to the numerical and experimental results and discussion.

  10. Intermediate-energy differential and integral cross sections for vibrational excitation in α-tetrahydrofurfuryl alcohol

    Energy Technology Data Exchange (ETDEWEB)

    Duque, H. V. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG (Brazil); Chiari, L.; Jones, D. B.; Pettifer, Z. [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Silva, G. B. da [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Universidade Federal de Mato Grosso, Barra do Garças, Mato Grosso (Brazil); Limão-Vieira, P. [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Blanco, F. [Departamento de Física Atómica, Molecular y Nuclear, Universidad Complutense de Madrid, Madrid E-28040 (Spain); García, G. [Instituto de Física Fundamental, CSIC, Madrid E-28006 (Spain); White, R. D. [School of Engineering and Physical Sciences, James Cook University, Townsville, 4810 Queensland (Australia); Lopes, M. C. A. [Departamento de Física, Universidade Federal de Juiz de Fora, Juiz de Fora, MG (Brazil); Brunger, M. J., E-mail: [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, SA 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, Kuala Lumpur (Malaysia)


    Differential and integral cross section measurements, for incident electron energies in the 20–50 eV range, are reported for excitation of several composite vibrational modes in α-tetrahydrofurfuryl alcohol (THFA). Optimisation and frequency calculations, using GAUSSIAN 09 at the B3LYP/aug-cc-pVDZ level, were also undertaken for the two most abundant conformers of THFA, with results being reported for their respective mode classifications and excitation energies. Those calculations assisted us in the experimental assignments of the composite features observed in our measured energy loss spectra. There are, to the best of our knowledge, no other experimental or theoretical data currently available in the literature against which we can compare the present results.

  11. Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: vibrations and structure of its excited S(1)(π,π(*)) electronic state. (United States)

    Shin, Hee Won; Ocola, Esther J; Kim, Sunghwan; Laane, Jaan


    The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S1(π,π(*)) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S0 and S1(π,π(*)) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S0 and S1(π,π(*)) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S1(π,π(*)) excited state.

  12. Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: Vibrations and structure of its excited S{sub 1}(π,π{sup *}) electronic state

    Energy Technology Data Exchange (ETDEWEB)

    Shin, Hee Won; Ocola, Esther J.; Laane, Jaan, E-mail: [Department of Chemistry, Texas A and M University, College Station, Texas 77843-3255 (United States); Kim, Sunghwan [National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, Maryland 20894 (United States)


    The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S{sub 1}(π,π{sup *}) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S{sub 0} and S{sub 1}(π,π{sup *}) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S{sub 0} and S{sub 1}(π,π{sup *}) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S{sub 1}(π,π{sup *}) excited state.

  13. Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: Vibrations and structure of its excited S1(π,π*) electronic state (United States)

    Shin, Hee Won; Ocola, Esther J.; Kim, Sunghwan; Laane, Jaan


    The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S1(π,π*) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S0 and S1(π,π*) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S0 and S1(π,π*) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S1(π,π*) excited state. PMID:25669377

  14. Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: Vibrations and structure of its excited S1(π,π*) electronic state (United States)

    Shin, Hee Won; Ocola, Esther J.; Kim, Sunghwan; Laane, Jaan


    The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S1(π,π*) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S0 and S1(π,π*) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S0 and S1(π,π*) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S1(π,π*) excited state.

  15. Ozone kinetics in low-pressure discharges: vibrationally excited ozone and molecule formation on surfaces (United States)

    Marinov, Daniil; Guerra, Vasco; Guaitella, Olivier; Booth, Jean-Paul; Rousseau, Antoine


    A combined experimental and modeling investigation of the ozone kinetics in the afterglow of pulsed direct current discharges in oxygen is carried out. The discharge is generated in a cylindrical silica tube of radius 1 cm, with short pulse durations between 0.5 and 2 ms, pressures in the range 1-5 Torr and discharge currents ˜40-120 mA. Time-resolved absolute concentrations of ground-state atoms and ozone molecules were measured simultaneously in situ, by two-photon absorption laser-induced fluorescence and ultraviolet absorption, respectively. The experiments were complemented by a self-consistent model developed to interpret the results and, in particular, to evaluate the roles of vibrationally excited ozone and of ozone formation on surfaces. It is found that vibrationally excited ozone, O_3^{*} , plays an important role in the ozone kinetics, leading to a decrease in the ozone concentration and an increase in its formation time. In turn, the kinetics of O_3^{*} is strongly coupled with those of atomic oxygen and O2(a 1Δg) metastables. Ozone formation at the wall does not contribute significantly to the total ozone production under the present conditions. Upper limits for the effective heterogeneous recombination probability of O atoms into ozone are established.

  16. On C4H versus vibrationally excited CO in IRC + 10216 (United States)

    Cummins, S. E.; Morris, M.; Thaddeus, P.


    The identification of the 114,221-MHz line in the spectrum of the evolved carbon star IRC +10216 with a blend of the rotational transition of C4H and the first rotational transition of vibrationally excited CO is investigated. A spectrum of the source was obtained using an 11-m telescope in the range covering the N = 12 to 11 and 11 to 10 spin-doublet rotational transitions of C4H. Two peaks of equal intensity and width are found in each band, suggesting a spin rotation constant of 1.06 for the 12 to 11 doublet and 1.09 for the 11 to 10 doublet, and excluding the possibility that vibrationally excited CO made any contribution to the 12 to 11 doublet. An additional survey of the regions from 103.8 to 107.5 and 113.3 to 117.0 GHz has revealed no new lines stronger than 0.1 K in the spectrum of IRC +10216.

  17. Nonlinear transition dynamics in a time-delayed vibration isolator under combined harmonic and stochastic excitations (United States)

    Yang, Tao; Cao, Qingjie


    Based on the quasi-zero stiffness vibration isolation (QZS-VI) system, nonlinear transition dynamics have been investigated coupled with both time-delayed displacement and velocity feedbacks. Using a delayed nonlinear Langevin approach, we discuss a new mechanism for the transition of a vibration isolator in which the energy originates from harmonic and noise excitations. For this stochastic process, the effective displacement potential, stationary probability density function and the escape ratio are obtained. We investigate a variety of noise-induced behaviors affecting the transitions between system equilibria states. The results indicate that the phenomena of transition, resonant activation and delay-enhanced stability may emerge in the QZS-VI system. Moreover, we also show that the time delay, delay feedback intensities, and harmonic excitation play significant roles in the resonant activation and delay-enhanced stability phenomena. Finally, a quantitative measure for amplitude response has been carried out to evaluate the isolation performance of the controlled QZS-VI system. The results show that with properly designed feedback parameters, time delay and displacement feedback intensity can play the role of a damping force. This research provides instructive ideas on the application of the time-delayed control in practical engineering.

  18. Possible interaction between thermal electrons and vibrationally excited N2 in the lower E-region

    Directory of Open Access Journals (Sweden)

    K.-I. Oyama


    Full Text Available As one of the tasks to find the energy source(s of thermal electrons, which elevate(s electron temperature higher than neutral temperature in the lower ionosphere E-region, energy distribution function of thermal electron was measured with a sounding rocket at the heights of 93–131 km by the applying second harmonic method. The energy distribution function showed a clear hump at the energy of ~0.4 eV. In order to find the reason of the hump, we conducted laboratory experiment. We studied difference of the energy distribution functions of electrons in thermal energy range, which were measured with and without EUV radiation to plasma of N2/Ar and N2/O2 gas mixture respectively. For N2/Ar gas mixture plasma, the hump is not clearly identified in the energy distribution of thermal electrons. On the other hand for N2/O2 gas mixture, which contains vibrationally excited N2, a clear hump is found when irradiated by EUV. The laboratory experiment seems to suggest that the hump is produced as a result of interaction between vibrationally excited N2 and thermal electrons, and this interaction is the most probable heating source for the electrons of thermal energy range in the lower E-region. It is also suggested that energy distribution of the electrons in high energy part may not be Maxwellian, and DC probe measures the electrons which are non Maxwellian, and therefore "electron temperature" is calculated higher.

  19. Elastic scattering and vibrational excitation for electron impact on para-benzoquinone (United States)

    Jones, D. B.; Blanco, F.; García, G.; da Costa, R. F.; Kossoski, F.; Varella, M. T. do N.; Bettega, M. H. F.; Lima, M. A. P.; White, R. D.; Brunger, M. J.


    We report on theoretical elastic and experimental vibrational-excitation differential cross sections (DCSs) for electron scattering from para-benzoquinone (C6H4O2), in the intermediate energy range 15-50 eV. The calculations were conducted with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that also now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (Nopen) at the static-exchange-plus-polarisation (Nopench-SEP) level was used to calculate the scattering amplitudes using a channel coupling scheme that ranges from 1ch-SE up to the 89ch-SEP level of approximation. We found that in going from the 38ch-SEP to the 89ch-SEP, at all energies considered here, the elastic DCSs did not change significantly in terms of both their shapes and magnitudes. This is a good indication that our SMCPP 89ch-SEP elastic DCSs are converged with respect to the multichannel coupling effect for the investigated intermediate energies. While agreement between our IAM-SCAR+I and SMCPP 89ch-SEP computations improves as the incident electron energy increases from 15 eV, overall the level of accord is only marginal. This is particularly true at middle scattering angles, suggesting that our SCAR and interference corrections are failing somewhat for this molecule below 50 eV. We also report experimental DCS results, using a crossed-beam apparatus, for excitation of some of the unresolved ("hybrid") vibrational quanta (bands I-III) of para-benzoquinone. Those data were derived from electron energy loss spectra that were measured over a scattered electron angular range of 10°-90° and put on an absolute scale using our elastic SMCPP 89ch-SEP DCS results. The energy resolution of our measurements was ˜80 meV, which is why, at least in part, the observed vibrational features were only partially resolved. To

  20. Chemical modulation of electronic structure at the excited state (United States)

    Li, F.; Song, C.; Gu, Y. D.; Saleem, M. S.; Pan, F.


    Spin-polarized electronic structures are the cornerstone of spintronics, and have thus attracted a significant amount of interest; in particular, researchers are looking into how to modulate the electronic structure to enable multifunctional spintronics applications, especially in half-metallic systems. However, the control of the spin polarization has only been predicted in limited two-dimensional systems with spin-polarized Dirac structures and is difficult to achieve experimentally. Here, we report the modulation of the electronic structure in the light-induced excited state in a typical half-metal, L a1 /2S r1 /2Mn O3 -δ . According to the spin-transport measurements, there appears a light-induced increase in magnetoresistance due to the enhanced spin scattering, which is closely associated with the excited spin polarization. Strikingly, the light-induced variation can be enhanced via alcohol processing and reduced by oxygen annealing. X-ray photoelectron spectroscopy measurements show that in the chemical process, a redox reaction occurs with a change in the valence of Mn. Furthermore, first-principles calculations reveal that the change in the valence of Mn alters the electronic structure and consequently modulates the spin polarization in the excited state. Our findings thus report a chemically tunable electronic structure, demonstrating interesting physics and the potential for multifunctional applications and ultrafast spintronics.

  1. Quantum control spectroscopy of vibrational modes: Comparison of control scenarios for ground and excited states in {beta}-carotene

    Energy Technology Data Exchange (ETDEWEB)

    Hauer, Juergen; Buckup, Tiago [Fachbereich Chemie, Physikalische Chemie, Philipps-Universitaet Marburg, Hans-Meerwein-Strasse, D-35043 Marburg (Germany); Motzkus, Marcus [Fachbereich Chemie, Physikalische Chemie, Philipps-Universitaet Marburg, Hans-Meerwein-Strasse, D-35043 Marburg (Germany)], E-mail:


    Quantum control spectroscopy (QCS) is used as a tool to study, address selectively and enhance vibrational wavepacket motion in large solvated molecules. By contrasting the application of Fourier-limited and phase-modulated excitation on different electronic states, the interplay between the controllability of vibrational coherence and electronic resonance is revealed. We contrast control on electronic ground and excited state by introducing an additional pump beam prior to a DFWM-sequence (Pump-DFWM). Via phase modulation of this initial pump pulse, coherent control is extended to structural evolution on the vibrationally hot ground state (hot-S{sub 0}) and lowest lying excited state (S{sub 1}) of {beta}-carotene. In an open loop setup, the control scenarios for these different electronic states are compared in their effectiveness and mechanism.

  2. Collective excitations in liquid DMSO : FIR spectrum, Low frequency vibrational density of states and ultrafast dipolar solvation dynamics


    Hazra, Milan; Bagchi, Biman


    Valuable dynamical and structural information about neat liquid DMSO at ambient conditions can be obtained through study of low frequency vibrations in the far infrared (FIR), that is, terahertz regime. For DMSO, collective excitations as well as single molecule stretches and bends have been measured by different kinds of experiments such as OHD-RIKES and terahertz spectroscopy. In the present work we investigate the intermolecular vibrational spectrum of DMSO through three different computat...

  3. Parametric and Non-Parametric Vibration-Based Structural Identification Under Earthquake Excitation (United States)

    Pentaris, Fragkiskos P.; Fouskitakis, George N.


    The problem of modal identification in civil structures is of crucial importance, and thus has been receiving increasing attention in recent years. Vibration-based methods are quite promising as they are capable of identifying the structure's global characteristics, they are relatively easy to implement and they tend to be time effective and less expensive than most alternatives [1]. This paper focuses on the off-line structural/modal identification of civil (concrete) structures subjected to low-level earthquake excitations, under which, they remain within their linear operating regime. Earthquakes and their details are recorded and provided by the seismological network of Crete [2], which 'monitors' the broad region of south Hellenic arc, an active seismic region which functions as a natural laboratory for earthquake engineering of this kind. A sufficient number of seismic events are analyzed in order to reveal the modal characteristics of the structures under study, that consist of the two concrete buildings of the School of Applied Sciences, Technological Education Institute of Crete, located in Chania, Crete, Hellas. Both buildings are equipped with high-sensitivity and accuracy seismographs - providing acceleration measurements - established at the basement (structure's foundation) presently considered as the ground's acceleration (excitation) and at all levels (ground floor, 1st floor, 2nd floor and terrace). Further details regarding the instrumentation setup and data acquisition may be found in [3]. The present study invokes stochastic, both non-parametric (frequency-based) and parametric methods for structural/modal identification (natural frequencies and/or damping ratios). Non-parametric methods include Welch-based spectrum and Frequency response Function (FrF) estimation, while parametric methods, include AutoRegressive (AR), AutoRegressive with eXogeneous input (ARX) and Autoregressive Moving-Average with eXogeneous input (ARMAX) models[4, 5

  4. Fourth-Order Vibrational Transition State Theory and Chemical Kinetics (United States)

    Stanton, John F.; Matthews, Devin A.; Gong, Justin Z.


    Second-order vibrational perturbation theory (VPT2) is an enormously successful and well-established theory for treating anharmonic effects on the vibrational levels of semi-rigid molecules. Partially as a consequence of the fact that the theory is exact for the Morse potential (which provides an appropriate qualitative model for stretching anharmonicity), VPT2 calculations for such systems with appropriate ab initio potential functions tend to give fundamental and overtone levels that fall within a handful of wavenumbers of experimentally measured positions. As a consequence, the next non-vanishing level of perturbation theory -- VPT4 -- offers only slight improvements over VPT2 and is not practical for most calculations since it requires information about force constants up through sextic. However, VPT4 (as well as VPT2) can be used for other applications such as the next vibrational correction to rotational constants (the ``gammas'') and other spectroscopic parameters. In addition, the marriage of VPT with the semi-classical transition state theory of Miller (SCTST) has recently proven to be a powerful and accurate treatment for chemical kinetics. In this talk, VPT4-based SCTST tunneling probabilities and cumulative reaction probabilities are give for the first time for selected low-dimensional model systems. The prospects for VPT4, both practical and intrinsic, will also be discussed.

  5. Alignment dependent chemisorption of vibrationally excited CH4(?3) on Ni(100), Ni(110), and Ni(111)”


    B. Yoder R. Bisson P. M. Hundt and R. Beck


    We present a stereodynamics study of the dissociative chemisorption of vibrationally excited methane on the (100) (110) and (111) planes of a nickel single crystal surface. Using linearly polarized infrared excitation of the antisymmetric C–H stretch normal mode vibration (? 3 ) we aligned the angular momentum and C–H stretch amplitude of CH4 (? 3 ) in the laboratory frame and measured the alignment dependence of stateresolved reactivity of CH4 for the ?3 = 1 J = 0–3 quantum states over a ran...

  6. Alignment dependent chemisorption of vibrationally excited CH4(3) on Ni(100), Ni(110), and Ni(111).


    Yoder Bruce; Bisson Regis; Hundt Phil Morten; Beck Rainer D.


    We present a stereodynamics study of the dissociative chemisorption of vibrationally excited methane on the (100) (110) and (111) planes of a nickel single crystal surface. Using linearly polarized infrared excitation of the antisymmetric C–H stretch normal mode vibration (? 3 ) we aligned the angular momentum and C–H stretch amplitude of CH4 (? 3 ) in the laboratory frame and measured the alignment dependence of state resolved reactivity of CH4 for the ?3 = 1 J = 0–3 quantum states over a ra...

  7. ARTICLE Influence of Vibrational Excitation on Stereodynamics for O(3P)+D2→OD+D Reaction (United States)

    Liu, Shi-li; Shi, Ying


    Theoretical investigations on the stereodynamics of the O(3P)+D2 reaction have been calculated by means of the quasi-classical trajectory to study the product rotational polarization at collision energy of 104.5 kJ/mol on the potential energy surface of the ground 3A″ triplet state. The vector properties including angular momentum alignment distributions and four polarization dependent generalized differential cross-sections of product have been presented. Furthermore, the influence of reagent vibrational excitation on the product vector properties has also been studied. The results indicate that the vector properties are sensitively affected by reagent vibrational excitation.

  8. Multi-modal vibration amplitudes of taut inclined cables due to direct and/or parametric excitation (United States)

    Macdonald, J. H. G.


    Cables are often prone to potentially damaging large amplitude vibrations. The dynamic excitation may be from external loading or motion of the cable ends, the latter including direct excitation, normally from components of end motion transverse to the cable, and parametric excitation induced by axial components of end motion causing dynamic tension variations. Geometric nonlinearity can be important, causing stiffening behaviour and nonlinear modal coupling. Previous analyses of the vibrations, often neglecting sag, have generally dealt with direct and parametric excitation separately or have reverted to numerical solutions of the responses. Here a nonlinear cable model is adopted, applicable to taut cables such as on cable-stayed bridges, that allows for cable inclination, small sag (such that the vibration modes are similar to those of a taut string), multiple modes in both planes and end motion and/or external forcing close to any natural frequency. Based on the method of scaling and averaging it is found that, for sinusoidal inputs and positive damping, non-zero steady state responses can only occur in the modes in each plane with natural frequencies close to the excitation frequency and those with natural frequencies close to half this frequency. Analytical solutions, in the form of non-dimensional polynomial equations, are derived for the steady state vibration amplitudes in up to three modes simultaneously: the directly excited mode, the corresponding nonlinearly coupled mode in the orthogonal plane and a parametrically excited mode with half the natural frequency. The stability of the solutions is also identified. The outputs of the equations are consistent with previous results, where available. Example results from the analytical solutions are presented for a typical inclined bridge cable subject to vertical excitation of the lower end, and they are validated by numerical integration of the equations of motion and against some previous experimental

  9. Comparative Vibration Analysis of a Parametrically Nonlinear Excited Oscillator Using HPM and Numerical Method

    Directory of Open Access Journals (Sweden)

    I. Khatami


    Full Text Available The objective of this paper is to present an analytical investigation to analyze the vibration of parametrically excited oscillator with strong cubic negative nonlinearity based on Mathieu-Duffing equation. The analytic investigation was conducted by using He's homotopy-perturbation method (HPM. In order to obtain the analytical solution of Mathieu-Duffing equation, homotopy-perturbation method has been utilized. The Runge-Kutta's (RK algorithm was used to solve the governing equation via numerical solution. Finally, to demonstrate the validity of the proposed method, the response of the oscillator, which was obtained from approximate solution, has been shown graphically and compared with that of numerical solution. Afterward, the effects of variation of the parameters on the accuracy of the homotopy-perturbation method were studied.

  10. Vapor deposition of polystyrene thin films by intense laser vibrational excitation

    DEFF Research Database (Denmark)

    Bubb, D.M.; Papantonakis, M.R.; Horwitz, J.S.


    -induced damage to the target can be seen. RIR-PLD is a fundamentally new approach to polymer thin film growth as the absorption of radiation resonant with vibrational modes allow the energy to be deposited into the polymer and transfers between macromolecules in such a way as to promote efficient, non......Polystyrene films were deposited using resonant infrared pulsed laser depositions (RIR-PLD). Thin films were grown on Si(1 1 1) wafers and NaCl substrates and analyzed by Fourier transform infrared spectroscopy (FTIR) and gel permeation chromatography (GPC). The depositions were carried out...... in vacuum (10(-4)-10(-5) Torr) at wavelengths 3.28, 3.30, 3.42 and 3.48 mum which are resonant with CH2 stretching modes in the polymer. We also attempted to deposit a films using non-resonant infrared (RIR) excitation (2.90 mum). At this wavelength no films were deposited, and evidence for laser...

  11. On the O2(a1Δ) quenching by vibrationally excited ozone (United States)

    Azyazov, V. N.; Mikheyev, P. A.; Heaven, M. C.


    The development of a discharge oxygen iodine laser (DOIL) requires efficient production of singlet delta oxygen (O2(a)) in electric discharge. It is important to understand the mechanisms by which O2(a) is quenched in these devices. To gain understanding of this mechanisms quenching of O2(a) in O(3P)/O2/O3/CO2/He/Ar mixtures has been investigated. Oxygen atoms and singlet oxygen molecules were produced by the 248 nm laser photolysis of ozone. The kinetics of O2(a) quenching were followed by observing the 1268 nm fluorescence of the O2 a --> X transition. Fast quenching of O2(a) in the presence of oxygen atoms and molecules was observed. The mechanism of the process has been examined using kinetic models, which indicate that quenching by vibrationally excited ozone is the dominant reaction.

  12. Vibrational energy transfer in selectively excited diatomic molecules. [Relaxation rates, self-relaxation, upper limits

    Energy Technology Data Exchange (ETDEWEB)

    Dasch, C.J.


    Single rovibrational states of HCl(v=2), HBr(v=2), DCl(v=2), and CO(v=2) were excited with a pulsed optical parametric oscillator (OPO). Total vibrational relaxation rates near - resonance quenchers were measured at 295/sup 0/K using time resolved infrared fluorescence. These rates are attributed primarily to V - V energy transfer, and they generally conform to a simple energy gap law. A small deviation was found for the CO(v) + DCl(v') relaxation rates. Upper limits for the self relaxation by V - R,T of HCl(v=2) and HBr(v=2) and for the two quantum exchange between HCl and HBr were determined. The HF dimer was detected at 295/sup 0/K and 30 torr HF pressure with an optoacoustic spectrometer using the OPO. Pulsed and chopped, resonant and non-resonant spectrophones are analyzed in detail. From experiments and first order perturbation theory, these V - V exchange rates appear to behave as a first order perturbation in the vibrational coordinates. The rotational dynamics are known to be complicated however, and the coupled rotational - vibrational dynamics were investigated theoreticaly in infinite order by the Dillon and Stephenson and the first Magnus approximations. Large transitions appear to be important, but these calculations differ by orders of magnitude on specific rovibrational transition rates. Integration of the time dependent semiclassical equations by a modified Gordon method and a rotationally distorted wave approximation are discussed as methods which would treat the rotational motion more accurately. 225 references.

  13. An Experimental Validated Control Strategy of Maglev Vehicle-Bridge Self-Excited Vibration

    Directory of Open Access Journals (Sweden)

    Lianchun Wang


    Full Text Available This study discusses an experimentally validated control strategy of maglev vehicle-bridge vibration, which degrades the stability of the suspension control, deteriorates the ride comfort, and limits the cost of the magnetic levitation system. First, a comparison between the current-loop and magnetic flux feedback is carried out and a minimum model including flexible bridge and electromagnetic levitation system is proposed. Then, advantages and disadvantages of the traditional feedback architecture with the displacement feedback of electromagnet yE and bridge yB in pairs are explored. The results indicate that removing the feedback of the bridge’s displacement yB from the pairs (yE − yB measured by the eddy-current sensor is beneficial for the passivity of the levitation system and the control of the self-excited vibration. In this situation, the signal acquisition of the electromagnet’s displacement yE is discussed for the engineering application. Finally, to validate the effectiveness of the aforementioned control strategy, numerical validations are carried out and the experimental data are provided and analyzed.

  14. Asymptotic theory of neutral stability of the Couette flow of a vibrationally excited gas (United States)

    Grigor'ev, Yu. N.; Ershov, I. V.


    An asymptotic theory of the neutral stability curve for a supersonic plane Couette flow of a vibrationally excited gas is developed. The initial mathematical model consists of equations of two-temperature viscous gas dynamics, which are used to derive a spectral problem for a linear system of eighth-order ordinary differential equations within the framework of the classical linear stability theory. Unified transformations of the system for all shear flows are performed in accordance with the classical Lin scheme. The problem is reduced to an algebraic secular equation with separation into the "inviscid" and "viscous" parts, which is solved numerically. It is shown that the thus-calculated neutral stability curves agree well with the previously obtained results of the direct numerical solution of the original spectral problem. In particular, the critical Reynolds number increases with excitation enhancement, and the neutral stability curve is shifted toward the domain of higher wave numbers. This is also confirmed by means of solving an asymptotic equation for the critical Reynolds number at the Mach number M ≤ 4.

  15. Damping of vibrational excitations in glasses at terahertz frequency: The case of 3-methylpentane

    KAUST Repository

    Baldi, Giacomo


    We report a compared analysis of inelastic X ray scattering (IXS) and of low frequency Raman data of glassy 3-methylpentane. The IXS spectra have been analysed allowing for the existence of two distinct excitations at each scattering wavevector obtaining a consistent interpretation of the spectra. In particular, this procedure allows us to interpret the linewidth of the modes in terms of a simple model which relates them to the width of the first sharp diffraction peak in the static structure factor. In this model, the width of the modes arises from the blurring of the dispersion curves which increases approaching the boundary of the first pseudo-Brillouin zone. The position of the boson peak contribution to the density of vibrational states derived from the Raman scattering measurements is in agreement with the interpretation of the two excitations in terms of a longitudinal mode and a transverse mode, the latter being a result of the mixed character of the transverse modes away from the center of the pseudo-Brillouin zone.

  16. Vibration control for the parametrically excited van der Pol oscillator by nonlocal feedback

    Energy Technology Data Exchange (ETDEWEB)

    Maccari, Attilio [Via Alfredo Casella 3, 00013 Mentana, Rome (Italy)


    A nonlocal feedback is used for the control of nonlinear vibrations in a parametrically excited van der Pol oscillator. A nonlocal control force is introduced in order to obtain a third-order nonlinear differential equation (jerk dynamics). Using the asymptotic perturbation method, two slow flow equations on the amplitude and phase of the response are obtained, and subsequently the performance of the control strategy is investigated. Parametric excitation-response and frequency-response curves are shown. Uncontrolled and controlled systems are compared, and the appropriate choices of the feedback gains for reducing the amplitude peak of the response are found. Energy considerations are used in order to study the existence and characteristics of limit cycles of the slow flow equations. A limit cycle corresponds to a two-period modulated motion for the van der Pol oscillator. To exclude the possibility of quasi-periodic motion and to reduce the amplitude peak of the parametric resonance, appropriate choices of the feedback gains are found. Numerical simulation confirms the validity of the new method.

  17. Effects of real and sham whole-body mechanical vibration on spinal excitability at rest and during muscle contraction

    NARCIS (Netherlands)

    Hortobagyi, T.; Rider, P.; DeVita, P.


    We examined the effects of whole-body mechanical vibration (WBV) on indices of motoneuronal excitability at rest and during muscle contraction in healthy humans. Real and sham WBV at 30Hz had no effect on reflexes measured during muscle contraction. Real WBV at 30 and 50Hz depressed the H-reflex

  18. An inverse method for the identification of a distributed random excitation acting on a vibrating structure. Theory

    Energy Technology Data Exchange (ETDEWEB)

    Granger, S.; Perotin, L. [Electricite de France (EDF), 78 - Chatou (France)


    Maintaining the PWR components under reliable operating conditions requires a complex design to prevent various damaging processes, including fatigue and wear problems due to flow-induced vibration. In many practical situations, it is difficult, if not impossible, to perform direct measurements or calculations of the external forces acting on vibrating structures. Instead, vibrational responses can often be conveniently measured. This paper presents an inverse method for estimating a distributed random excitation from the measurement of the structural response at a number of discrete points. This paper is devoted to the presentation of the theoretical development. The force identification method is based on a modal model for the structure and a spatial orthonormal decomposition of the excitation field. The estimation of the Fourier coefficients of this orthonormal expansion is presented. As this problem turns out to be ill-posed, a regularization process is introduced. The minimization problem associated to this process is then formulated and its solutions is developed. (author) 17 refs.

  19. State-To Rotational and Vibrational Energy Transfers Following Vibrational Excitation of (1010000) and (0112000) in the Ground Electronic State of Acetylene (United States)

    Han, Jiande; Freel, Keith; Heaven, Michael C.


    We have examined state-to-state rotational and vibrational energy transfers for the vibrational levels (1010000) and (0112000) of C2H2 in the ground electronic state at ambient temperature. Measurements were made using a pulsed IR - UV double resonance technique. Total removal rate constants and state-to-state rotational energy transfer rate constants have been characterized for certain even-numbered rotational levels from J = 0 to 12 within the two vibrational modes. The measured state-to-state rotational energy transfer rate constants were fit to some energy-based empirical scaling and fitting laws, and the rate constants were found to be best reproduced by the statistical power-exponential gap law (PEGL). The measured rate constants were then further evaluated by a kinetic model which simulated the experimental spectra by solving simultaneous first order differential rate equations. Some rotationally-resolved vibrational energy transfer channels were also observed following excitation of (1010000). The vibrational relaxation channels were found to contribute less than 30% to the total removal rate constants of the measured rotational levels for both of the studied vibrational states.

  20. Role of vibrationally excited HBr in a HBr/He inductively coupled plasma used for etching of silicon (United States)

    Tinck, Stefan; Bogaerts, Annemie


    In this work, the role of vibrationally excited HBr (HBr(vib)) is computationally investigated for a HBr/He inductively coupled plasma applied for Si etching. It is found that at least 50% of all dissociations of HBr occur through HBr(vib). This additional dissociation pathway through HBr(vib) makes the plasma significantly more atomic. It also results in a slightly higher electron temperature (i.e. about 0.2 eV higher compared to simulation results where HBr(vib) is not included), as well as a higher gas temperature (i.e. about 50 K higher than without including HBr(vib)), due to the enhanced Franck-Condon heating through HBr(vib) dissociation, at the conditions investigated. Most importantly, the calculated etch rate with HBr(vib) included in the model is a factor 3 higher than in the case without HBr(vib), due to the higher fluxes of etching species (i.e. H and Br), while the chemical composition of the wafer surface shows no significant difference. Our calculations clearly show the importance of including HBr(vib) for accurate modeling of HBr-containing plasmas.

  1. Relationship between sound radiation from sound-induced and force-excited vibration: Analysis using an infinite elastic plate model. (United States)

    Yairi, Motoki; Sakagami, Kimihiro; Nishibara, Kosuke; Okuzono, Takeshi


    Although sound radiation from sound-induced vibration and from force-excited vibration of solid structures are similar phenomena in terms of radiating from vibrating structures, the general relationship between them has not been explicitly studied to date. In particular, airborne sound transmission through walls and sound radiation from structurally vibrating surfaces in buildings are treated as different issues in architectural acoustics. In this paper, a fundamental relationship is elucidated through the use of a simple model. The transmission coefficient for random-incidence sound and the radiated sound power under point force excitation of an infinite elastic plate are both analyzed. Exact and approximate solutions are derived for the two problems, and the relationship between them is theoretically discussed. A conversion function that relates the transmission coefficient and radiated sound power is obtained in a simple closed form through the approximate solutions. The exact solutions are also related by the same conversion function. It is composed of the specific impedance and the wavenumber, and is independent of any elastic plate parameters. The sound radiation due to random-incidence sound and point force excitation are similar phenomena, and the only difference is the gradient of those characteristics with respect to the frequency.

  2. [Vibrational and rotational excitation of CO2 in the collisional quenching of H2(v = 1)]. (United States)

    Zhang, Wen-jun; Feng, Li; Li, Jia-ling; Liu, Jing; Dai, Kang; Shen, Yi-fan


    Energy transfer in H2 (1,1) +CO2 collisions was investigated using high resolution transient laser spectroscopy. Rotational state selective excitation of v = 1 for rotational level J = 1 was achieved by stimulated Raman pumping. Energy gain into CO2 resulting from collisions with H2 (1,1) was probed using transient absorption techniques, Distributions of nascent CO2 rotational populations in both the ground (00 degrees 0) state and the vibrationally excited (00 degrees 1) state were determined from overtone absorption measurements. Translational energy distributions of the recoiling CO2 in individual rovibrational states were determined through measurement of Doppler-broadened transient line shapes. A kinetic model was developed to describe rates for appearance of CO2 states resulting from collisions with H2(1,1). From scanned CARS (coherent anti-stokes Raman scattering) the spectral peaks population ratio n0/n1 was obtained, where n0 and n1 represent the number densities of H2 at the levels (0,1) and (1,1), respectively. Using rotational Boltzmann distribution of H2 (v = 0) at 300 K, n1 was yielded. Values for rate coefficients were obtained using data for CO2 (00 degrees 0) J = 48 to 76 and CO2 (00 degrees 1) J = 5 to 33. The rate coefficients derived from appearance of the (00 degrees 0) state have values of K(tr) = (3.9 ± 0.8) x 10(-11) cm3 x molecule(-1) x s(-1) for J = 48 and k(tr) = (1.4 ± 0.3) x 10(-10) cm3 x molecule(-1) x s(-1) for J = 76, with a monotonic increase for the higher J states. For the (00 degrees 1) state, values of k(tr) remain fairly constant at k(tr) = (4.3 ± 0.9) x 10(-12) cm3 x molecule(-1) x s(-1). Rotational populations for the nascent CO2 states were measured at 0. 5 μs following excitation of H2. The transient population for each state was fit using a Boltzmann rotational distribution. The CO2 (00 degrees 0) J = 48-76 rotational states were populated substantially relative to the initial 300 K CO2 distributions, and the

  3. The Vibration Analysis of Tube Bundles Induced by Fluid Elastic Excitation in Shell Side of Heat Exchanger (United States)

    Bao, Minle; Wang, Lu; Li, Wenyao; Gao, Tianze


    Fluid elastic excitation in shell side of heat exchanger was deduced theoretically in this paper. Model foundation was completed by using Pro / Engineer software. The finite element model was constructed and imported into the FLUENT module. The flow field simulation adopted the dynamic mesh model, RNG k-ε model and no-slip boundary conditions. Analysing different positions vibration of tube bundles by selecting three regions in shell side of heat exchanger. The results show that heat exchanger tube bundles at the inlet of the shell side are more likely to be failure due to fluid induced vibration.

  4. Vibration Excitation and Control of a Pedestrian Walkway by Individuals and Crowds

    Directory of Open Access Journals (Sweden)

    James Mark William Brownjohn


    Full Text Available As part of a continuing study on effects of humans on loading and dynamic response of footbridges, a steel frame walkway has been the subject of studies on the effects of multiple pedestrians with respect to loading and response mitigation. Following finite element modeling and experimental modal analysis to identify the low frequency vibration modes likely to be excited by normal walking, the variation of response with pedestrian density and of system damping and natural frequency with occupancy by stationary pedestrians were both studied. The potentially mitigating effect of stationary occupants is still not well understood and the study included direct measurement of damping forces and absorbed energy using a force plate. The various tests showed that energy dissipation measured directly was consistent with the observed change in damping, that vertical and lateral response both varied approximately with square root of number of pedestrians, and that the simple model of a human as a single mass-spring-damper system may need to be refined to fit observed changes in modal parameters with a crowd of humans present. Modal parameter changes with moving pedestrians were small compared to those with stationary pedestrians indicating that within limits, modal parameters for the empty structure could be used in analysis.


    Directory of Open Access Journals (Sweden)

    T. N. Mikulik


    Full Text Available The paper considers a mathematical model of local «driver-seat» system and an algorithm for vibratory loading formation at external actions. Results of the investigations on the system vibration according to minimum vibration acceleration depending on transfer force factor acting on the seat and a vibration isolation factor are presented in the paper.

  6. Millimeter-wave and Submillimeter-wave Spectra of Aminoacetonitrile in the Three Lowest Vibrational Excited States

    Energy Technology Data Exchange (ETDEWEB)

    Esposti, Claudio Degli; Dore, Luca; Melosso, Mattia [Dipartimento di Chimica “Giacomo Ciamician”, Università di Bologna, via Selmi 2, I-40126 Bologna (Italy); Kobayashi, Kaori [Department of Physics, Faculty of Science, University of Toyama, 3190 Gofuku, Toyama 930-8555 (Japan); Fujita, Chiho; Ozeki, Hiroyuki, E-mail: [Department of Environmental Science, Faculty of Science, Toho University, 2-2-1 Miyama, Funabashi, 274-8510 (Japan)


    It is important to study possible precursors of amino acids such as glycine to enable future searches in interstellar space. Aminoacetonitrile (NH{sub 2}CH{sub 2}CN) is one of the most feasible molecules for this purpose. This molecule was already detected toward Sgr B2(N). Aminoacetonitrile has a few low-lying vibrational excited states, and transitions within these states may be found in space. In this study, the pure-rotational transitions in the three lowest vibrational states in the 80–450 GHz range have been assigned and analyzed. It was found to be very important to include Coriolis coupling between the two lowest vibrational fundamentals, while the third one was unperturbed. The partition function was evaluated considering these new results.

  7. Selective self-excitation of higher vibrational modes of graphene nano-ribbons and carbon nanotubes through magnetomotive instability


    Nordenfelt, Anders


    We demonstrate theoretically the feasibility of selective self-excitation of higher-mode flexural vibrations of graphene nano-ribbons and carbon nanotubes by the means of magnetomotive instability. Apart from the mechanical resonator, the device consists only of a constant voltage source, an inductor, a capacitor, a gate electrode and a constant magnetic field. Numerical simluations were performed on both graphene and carbon nanotubes displaying an overall similar behaviour, but with some dif...

  8. Decay Rate Measurement of the First Vibrationally Excited State of MgH+ in a Cryogenic Paul Trap

    DEFF Research Database (Denmark)

    Versolato, O.O.; Schwarz, M.; Hansen, A.K.


    We present a method to measure the decay rate of the first excited vibrational state of polar molecular ions that are part of a Coulomb crystal in a cryogenic linear Paul trap. Specifically, we have monitored the decay of the |ν=1,J=1⟩X towards the |ν=0,J=0⟩X level in MgH+ by saturated laser exci...

  9. Numerical Investigation on Wheel-Rail Dynamic Vibration Excited by Rail Spalling in High-Speed Railway

    Directory of Open Access Journals (Sweden)

    Kaiyun Wang


    Full Text Available Spalling in contact surface of rail is a typical form of rolling contact fatigue, which is a difficult problem to solve in railway. Once the spalling occurs in the rail, the wheel-rail dynamic interaction will become more severe. The wheel-rail dynamic interaction is investigated based on the theory of vehicle-track coupled dynamics in this paper, where the excitation modes of the rail spalling failure are taken into consideration for high-speed wheel-rail system. A modified excitation model of rail spalling failure is proposed. It can enable the investigations on two kinds of excitation modes in wheel-rail system due to the rail spalling, including the pulse and the harmonic excitation modes. The excitation mode can be determined by the ratio of the spalling length to its critical length. Thus, the characteristics of wheel-rail dynamic vibration excited by two kinds of excitation are simulated in detail. Consequently, the limited value of the spalling length is suggested for high-speed railway.

  10. Use of a magnetic force exciter to vibrate a piezocomposite generating element in a small-scale windmill (United States)

    Truyen Luong, Hung; Goo, Nam Seo


    A piezocomposite generating element (PCGE) can be used to convert ambient vibrations into electrical energy that can be stored and used to power other devices. This paper introduces a design of a magnetic force exciter for a small-scale windmill that vibrates a PCGE to convert wind energy into electrical energy. A small-scale windmill was designed to be sensitive to low-speed wind in urban regions for the purpose of collecting wind energy. The magnetic force exciter consists of exciting magnets attached to the device’s input rotor and a secondary magnet fixed at the tip of the PCGE. The PCGE is fixed to a clamp that can be adjusted to slide on the windmill’s frame in order to change the gap between exciting and secondary magnets. Under an applied wind force, the input rotor rotates to create a magnetic force interaction that excites the PCGE. The deformation of the PCGE enables it to generate electric power. Experiments were performed with different numbers of exciting magnets and different gaps between the exciting and secondary magnets to determine the optimal configuration for generating the peak voltage and harvesting the maximum wind energy for the same range of wind speeds. In a battery-charging test, the charging time for a 40 mA h battery was approximately 3 h for natural wind in an urban region. The experimental results show that the prototype can harvest energy in urban regions with low wind speeds and convert the wasted wind energy into electricity for city use.

  11. The recruiter's excitement--features of thoracic vibrations during the honey bee's waggle dance related to food source profitability. (United States)

    Hrncir, Michael; Maia-Silva, Camila; Mc Cabe, Sofia I; Farina, Walter M


    The honey bee's waggle dance constitutes a remarkable example of an efficient code allowing social exploitation of available feeding sites. In addition to indicating the position (distance, direction) of a food patch, both the occurrence and frequency of the dances depend on the profitability of the exploited resource (sugar concentration, solution flow rate). During the waggle dance, successful foragers generate pulsed thoracic vibrations that putatively serve as a source of different kinds of information for hive bees, who cannot visually decode dances in the darkness of the hive. In the present study, we asked whether these vibrations are a reliable estimator of the excitement of the dancer when food profitability changes in terms of both sugar concentration and solution flow rate. The probability of producing thoracic vibrations as well as several features related to their intensity during the waggle phase (pulse duration, velocity amplitude, duty cycle) increased with both these profitability variables. The number of vibratory pulses, however, was independent of sugar concentration and reward rate exploited. Thus, pulse number could indeed be used by dance followers as reliable information about food source distance, as suggested in previous studies. The variability of the dancer's thoracic vibrations in relation to changes in food profitability suggests their role as an indicator of the recruiter's motivational state. Hence, the vibrations could make an important contribution to forager reactivation and, consequently, to the organisation of collective foraging processes in honey bees.

  12. Excitation of the low lying vibrational levels of H2O by O(3P) as measured on Spacelab 2 (United States)

    Meyerott, R. E.; Swenson, G. R.; Schweitzer, E. L.; Koch, D. G.


    The data from the infrared telescope (IRT), which was flown on space shuttle Challenger Spacelab 2 mission (July 1985), were originally reported by Koch et al. (1987) as originating from near orbital emissions, primarily H2O. In this study, analysis of this data was extended to determine the collisional cross sections for the excitation of the low lying vibrational levels of H2O, present in the orbiter cloud, by atmospheric O(3P). The evaluation of the contribution to the measured signal from solar excitation and ram O excitation of outgassing H2O permits the determination of the H2O column density and the excitation cross section of the (101) level at an O(3P) velocity of approximately 7.75 km/s. Contributions to the radiation in the 1.7-3.0 micron band by transitions from the (100), (001), and multiquantum excited levels are discussed. The findings of the study are (1) the IRT data for the 4.5-9.5 micron and the nighttime data for the 1.7-3.0 micron sensors are consistent with being explained by collision excitation of H2O by O(3P), (2) diurnal variations of 4.5-9.5 micron intensities follow the model predicted O density for a full orbit, (3) daytime increases in the H2O cloud density were not evident, (4) the cross sections for the collisional excitation process are derived and compared to values computated by Johnson (1986) and Redmon et al. (1986), (5) theoretical investigation suggests greater than 60% of the radiation from H2O is a result of multiphoton emission resulting from collisional multiquanta excitation, and (6) the large daytime increase in the 1.7-3.0 micron intensity data suggests that O(+) may likely be instrumental in producing excited H2O(+) through charge exchange.

  13. The role of vibrationally excited nitrogen and oxygen in the ionosphere over Millstone Hill during 16-23 March, 1990

    Directory of Open Access Journals (Sweden)

    A. V. Pavlov


    Full Text Available We present a comparison of the observed behavior of the F region ionosphere over Millstone Hill during the geomagnetically quiet and storm period on 16-23 March, 1990, with numerical model calculations from the time-dependent mathematical model of the Earth's ionosphere and plasmasphere. The effects of vibrationally excited N2(v and O2(v on the electron density and temperature are studied using the N2(v and O2(v Boltzmann and non-Boltzmann distribution assumptions. The deviations from the Boltzmann distribution for the first five vibrational levels of N2(v and O2(v were calculated. The present study suggests that these deviations are not significant at vibrational levels v = 1 and 2, and the calculated distributions of N2(v and O2(v are highly non-Boltzmann at vibrational levels v > 2. The N2(v and O2(v non-Boltzmann distribution assumption leads to the decrease of the calculated daytime NmF2 up to a factor of 1.44 (maximum value in comparison with the N2(v and O2(v Boltzmann distribution assumption. The resulting effects of N2(v > 0 and O2(v > 0 on the NmF2 is the decrease of the calculated daytime NmF2 up to a factor of 2.8 (maximum value for Boltzmann populations of N2(v and O2(v and up to a factor of 3.5 (maximum value for non-Boltzmann populations of N2(v and O2(v . This decrease in electron density results in the increase of the calculated daytime electron temperature up to about 1040-1410 K (maximum value at the F2 peak altitude giving closer agreement between the measured and modeled electron temperatures. Both the daytime and nighttime densities are not reproduced by the model without N2(v > 0 and O2(v > 0 , and inclusion of vibrationally excited N2 and O2 brings the model and data into better agreement. The effects of vibrationally excited O2 and N2 on the electron density and temperature are most pronounced during daytime.Key words: Ionosphere (ion chemistry and composition; ionosphere-atmosphere interactions; ionospheric disturbances

  14. Precision measurements and test of molecular theory in highly-excited vibrational states of H$_2$ $(v=11)$

    CERN Document Server

    Trivikram, T Madhu; Wcisło, P; Ubachs, W; Salumbides, E J


    Accurate $EF{}^1\\Sigma^+_g-X{}^1\\Sigma^+_g$ transition energies in molecular hydrogen were determined for transitions originating from levels with highly-excited vibrational quantum number, $v=11$, in the ground electronic state. Doppler-free two-photon spectroscopy was applied on vibrationally excited H$_2^*$, produced via the photodissociation of H$_2$S, yielding transition frequencies with accuracies of $45$ MHz or $0.0015$ cm$^{-1}$. An important improvement is the enhanced detection efficiency by resonant excitation to autoionizing $7p\\pi$ electronic Rydberg states, resulting in narrow transitions due to reduced ac-Stark effects. Using known $EF$ level energies, the level energies of $X(v=11, J=1,3-5)$ states are derived with accuracies of typically 0.002 cm$^{-1}$. These experimental values are in excellent agreement with, and are more accurate than the results obtained from the most advanced ab initio molecular theory calculations including relativistic and QED contributions.

  15. Collective excitations in liquid dimethyl sulfoxide (DMSO): FIR spectrum, low frequency vibrational density of states, and ultrafast dipolar solvation dynamics (United States)

    Hazra, Milan K.; Bagchi, Biman


    Valuable dynamical and structural information about neat liquid DMSO at ambient conditions can be obtained through a study of low frequency vibrations in the far infrared (FIR), that is, terahertz regime. For DMSO, collective excitations as well as single molecule stretches and bends have been measured by different kinds of experiments such as OHD-RIKES and terahertz spectroscopy. In the present work, we investigate the intermolecular vibrational spectrum of DMSO through three different computational techniques namely (i) the far-infrared spectrum obtained through the Fourier transform of total dipole moment auto-time correlation function, (ii) from the Fourier transform of the translational and angular velocity time autocorrelation functions, and (iii) a quenched normal mode analysis of the parent liquid at 300 K. The three spectra, although exhibit differences among each other, reveal similar features which are in good, semi-quantitative, agreement with experimental results. The study of participation ratio of the density of states obtained from the normal mode analysis shows that the broad spectrum around 100 cm-1 involves collective oscillations of 300-400 molecules. Dipolar solvation dynamics exhibit ultrafast energy relaxation with an initial time constant around 157 fs which can be attributed to the coupling to the collective excitations. We compare the properties of DMSO with those of water vis-a-vis the existence of the low frequency collective modes. Last, we find that the collective excitation spectrum exhibits strong temperature dependence.

  16. Collective excitations in liquid dimethyl sulfoxide (DMSO): FIR spectrum, low frequency vibrational density of states, and ultrafast dipolar solvation dynamics. (United States)

    Hazra, Milan K; Bagchi, Biman


    Valuable dynamical and structural information about neat liquid DMSO at ambient conditions can be obtained through a study of low frequency vibrations in the far infrared (FIR), that is, terahertz regime. For DMSO, collective excitations as well as single molecule stretches and bends have been measured by different kinds of experiments such as OHD-RIKES and terahertz spectroscopy. In the present work, we investigate the intermolecular vibrational spectrum of DMSO through three different computational techniques namely (i) the far-infrared spectrum obtained through the Fourier transform of total dipole moment auto-time correlation function, (ii) from the Fourier transform of the translational and angular velocity time autocorrelation functions, and (iii) a quenched normal mode analysis of the parent liquid at 300 K. The three spectra, although exhibit differences among each other, reveal similar features which are in good, semi-quantitative, agreement with experimental results. The study of participation ratio of the density of states obtained from the normal mode analysis shows that the broad spectrum around 100 cm -1 involves collective oscillations of 300-400 molecules. Dipolar solvation dynamics exhibit ultrafast energy relaxation with an initial time constant around 157 fs which can be attributed to the coupling to the collective excitations. We compare the properties of DMSO with those of water vis-a-vis the existence of the low frequency collective modes. Last, we find that the collective excitation spectrum exhibits strong temperature dependence.

  17. Collective excitations in liquid DMSO : FIR spectrum, Low frequency vibrational density of states and ultrafast dipolar solvation dynamics

    CERN Document Server

    Hazra, Milan


    Valuable dynamical and structural information about neat liquid DMSO at ambient conditions can be obtained through study of low frequency vibrations in the far infrared (FIR), that is, terahertz regime. For DMSO, collective excitations as well as single molecule stretches and bends have been measured by different kinds of experiments such as OHD-RIKES and terahertz spectroscopy. In the present work we investigate the intermolecular vibrational spectrum of DMSO through three different computational techniques namely (i) the far-infra red spectrum obtained through Fourier transform of total dipole moment auto time correlation function, (ii) from Fourier transform of the translational and angular velocity time autocorrelation functions and a (iii) quenched normal mode analysis of the parent liquid at 300K. The three spectrum, although exhibit differences among each other, reveal similar features which are in good, semi-quantitative, agreement with experimental results. Study of participation ratio of the density...

  18. Comparison between Accelerometer and Laser Vibrometer to Measure Traffic Excited Vibrations on Bridges


    Rossi, G.; Marsili, R.; Gusella, V.; Gioffrè, M.


    The use of accelerometer based measurement techniques for evaluating bridge forced vibrations or to perform bridge modal analysis is well established. It is well known to all researchers who have experience in vibration measurements that values of acceleration amplitude can be very low at low frequencies and that a limitation to the use of accelerometer can be due to the threshold parameter of this kind of transducer. Under this conditions the measurement of displacement seems more appropriat...

  19. Enroute to investigating protein dynamics under selective vibrational excitation at the THz FEL FELBE (United States)

    Bauer, C.; Gensch, M.; Heberle, J.


    We aim at investigating proteins under irradiation with intense THz radiation tuned into resonance to specific vibrational modes. This approach is much in analogy to recent experiments that showed selective vibrational control in Complex materials [1, 2, 3]. To achieve the necessary sensitivity for protein dynamics we combine a novel time-resolved IR difference spectroscopic setup with uniquely intense, tuneable narrow bandwidth THz radiation (1.2 - 75 THz) of the free electron laser FELBE.

  20. Observation of Electronic Excitation Transfer Through Light Harvesting Complex II Using Two-Dimensional Electronic-Vibrational Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Lewis, NHC; Gruenke, NL; Oliver, TAA; Ballottari, M; Bassi, R; Fleming, GR


    Light-harvesting complex II (LHCII) serves a central role in light harvesting for oxygenic photosynthesis and is arguably the most important photosynthetic antenna complex. In this article, we present two-dimensional electronic–vibrational (2DEV) spectra of LHCII isolated from spinach, demonstrating the possibility of using this technique to track the transfer of electronic excitation energy between specific pigments within the complex. We assign the spectral bands via comparison with the 2DEV spectra of the isolated chromophores, chlorophyll a and b, and present evidence that excitation energy between the pigments of the complex are observed in these spectra. Lastly, we analyze the essential components of the 2DEV spectra using singular value decomposition, which makes it possible to reveal the relaxation pathways within this complex.

  1. Structural, vibrational, NMR, quantum chemical, DNA binding and ...

    Indian Academy of Sciences (India)

    Smith B C 1996 In Infrared Spectral Interpretation. (Boca Raton, FL: CRC Press). 31. Green J H S, Harrison D J and Kynaston W 1971. Spectrochim. Acta A 27 2199. 32. Varsanyi G 1974 In Assignments for Vibrational Spectra of Seven Hundred Benzene Derivatives. Vols. 1 and 2. (Budapest: Adam Hilger). 33. Lutz E T G ...

  2. Excited Electronic and Vibrational State Decomposition of Energetic Materials and Model Systems on Both Nanosecond and Femtosecond Time Scales (United States)


    The Journal of Chemical Physics , ( 2012): 0. doi: 10.1063/1.4752654 Atanu Bhattacharya, Yuanqing Guo, Elliot R. Bernstein. A comparison of the decomposition of electronically excited nitro-containing molecules with energetic moieties C–NO2, N–NO2, and O–NO2, The Journal of Chemical Physics , ( 2012): 0. doi: 10.1063/1.3668139 Yuanqing Guo, Atanu Bhattacharya, Elliot R. Bernstein. Ultrafast S1 to S0 Internal Conversion Dynamics for Dimethylnitramine through a Conical

  3. Surface chemical reactions induced by molecules electronically-excited in the gas

    DEFF Research Database (Denmark)

    Petrunin, Victor V.


    We present a model suggesting high chemical activity of electronically-excited molecules colliding with an isolator surface. Initial photochemical event is accounted for as the result of molecular evolution on the electronically-excited potential energy surface (PES), where acceleration and align...... beams inducing the reaction can be used to distinguish the new process we try to investigate from chemical reactions induced by photoexcitation within adsorbed molecules and/or gas phase photolysis....

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

    Directory of Open Access Journals (Sweden)

    Chao Fang


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

  5. Comparison between Accelerometer and Laser Vibrometer to Measure Traffic Excited Vibrations on Bridges

    Directory of Open Access Journals (Sweden)

    G. Rossi


    Full Text Available The use of accelerometer based measurement techniques for evaluating bridge forced vibrations or to perform bridge modal analysis is well established. It is well known to all researchers who have experience in vibration measurements that values of acceleration amplitude can be very low at low frequencies and that a limitation to the use of accelerometer can be due to the threshold parameter of this kind of transducer. Under this conditions the measurement of displacement seems more appropriate. On the other hand laser vibrometer systems detect relative displacements as opposed to the absolute measures of accelerometers. Vibrations have been measured simultaneously by a typical accelerometer for civil structures and by a laser vibrometer equipped with a fringe counter board in terms of velocity and displacements. The accelerations calculated from the laser vibrometer signals and the one directly measured by the accelerometer has been compared.

  6. Vibrational Excitation of H2 Scattering from Cu(111): Effects of Surface Temperature and of Allowing Energy Exchange with the Surface. (United States)

    Kroes, Geert-Jan; Juaristi, J I; Alducin, M


    In scattering of H2 from Cu(111), vibrational excitation has so far defied an accurate theoretical description. To expose the causes of the large discrepancies with experiment, we investigate how the feature due to vibrational excitation (the "gain peak") in the simulated time-of-flight spectrum of (v = 1, j = 3) H2 scattering from Cu(111) depends on the surface temperature (Ts) and the possibility of energy exchange with surface phonons and electron-hole pairs (ehp's). Quasi-classical dynamics calculations are performed on the basis of accurate semiempirical density functionals for the interaction with H2 + Cu(111). The methods used include the quasi-classical trajectory method within the Born-Oppenheimer static surface model, the generalized Langevin oscillator (GLO) method incorporating energy transfer to surface phonons, the GLO + friction (GLO+F) method also incorporating energy exchange with ehp's, and ab initio molecular dynamics with electronic friction (AIMDEF). Of the quasi-classical methods tested, comparison with AIMDEF suggests that the GLO+F method is accurate enough to describe vibrational excitation as measured in the experiments. The GLO+F calculations also suggest that the promoting effect of raising Ts on the measured vibrational excitation is due to an electronically nonadiabatic mechanism. However, by itself, enabling energy exchange with the surface by modeling surface phonons and ehp's leads to reduced vibrational excitation, further decreasing the agreement with experiment. The simulated gain peak is quite sensitive to energy shifts in calculated vibrational excitation probabilities and to shifts in a specific experimental parameter (the chopper opening time). While the GLO+F calculations allow important qualitative conclusions, comparison to quantum dynamics results suggests that, with the quasi-classical way of describing nuclear motion and the present box quantization method for assigning the final vibrational state, the gain peak is not

  7. Sound Radiation and Vibration of Composite Panels Excited by Turbulent Flow: Analytical Prediction and Analysis

    Directory of Open Access Journals (Sweden)

    Joana Rocha


    structures, in parts where aluminum panels were traditionally being used. An original mathematical framework is presented for the prediction of noise and vibration for composite panels. Results show the effect of panel size, thickness of core, and thickness of face layers on the predictions. Smaller composite panels generally produced lower levels of sound and vibration than longer and wider composite panels. Compared with isotropic panels, the composite panels analyzed generated lower noise levels, although it was observed that noise level was amplified at certain frequencies.


    Directory of Open Access Journals (Sweden)

    Yevgeniy Tolbatov


    Full Text Available Numerical modeling dynamic behavior of a pipe containing inner nonhomogeneous flows of a boiling fluid has been carried out. The system vibrations at different values of the parameters of the flow nonhomogeneity and its velocity are observed. The possibility of forming stable and unstable flows depending on the character ofnonhomogeneity and the velocity of fluid clots has been found.

  9. Vibrational excitation resulting from electron capture in LUMO of F2 ...

    Indian Academy of Sciences (India)

    resonance anionic Hamiltonian HAB- (AB=F2/HCl) is effected using Lanczos reduction technique followed by fast Fourier transform and the target (AB) vibrational eigenfunctions φνi (R) and φν f (R) are calculated using Fourier grid Hamiltonian method applied to potential energy (PE) curve of the neutral target. The result-.


    Directory of Open Access Journals (Sweden)

    Monica BALDEA


    Full Text Available By applying the finite element calculus to the study of bar vibrations, one obtains a system of linear diferential equations. One carries out the determination of the response to random stimulations by calculating the statistical terms as a function of the statistical terms of the stimulation

  11. The role of vibrationally excited nitrogen and oxygen in the ionosphere over Millstone Hill during 16-23 March, 1990

    Directory of Open Access Journals (Sweden)

    A. V. Pavlov

    Full Text Available We present a comparison of the observed behavior of the F region ionosphere over Millstone Hill during the geomagnetically quiet and storm period on 16-23 March, 1990, with numerical model calculations from the time-dependent mathematical model of the Earth's ionosphere and plasmasphere. The effects of vibrationally excited N2(v and O2(v on the electron density and temperature are studied using the N2(v and O2(v Boltzmann and non-Boltzmann distribution assumptions. The deviations from the Boltzmann distribution for the first five vibrational levels of N2(v and O2(v were calculated. The present study suggests that these deviations are not significant at vibrational levels v = 1 and 2, and the calculated distributions of N2(v and O2(v are highly non-Boltzmann at vibrational levels v > 2. The N2(v and O2(v non-Boltzmann distribution assumption leads to the decrease of the calculated daytime NmF2 up to a factor of 1.44 (maximum value in comparison with the N2(v and O2(v Boltzmann distribution assumption. The resulting effects of N2(v > 0 and O2(v > 0 on the NmF2 is the decrease of the calculated daytime NmF2 up to a factor of 2.8 (maximum value for Boltzmann populations of N2(v and O2(v and up to a factor of 3.5 (maximum value for non-Boltzmann populations of N2(v and O2(v . This decrease in electron density results in the increase of the calculated daytime electron temperature up to about 1040-1410 K (maximum value at the F2 peak altitude giving closer agreement between the measured and modeled electron temperatures. Both the daytime and nighttime densities are not reproduced by the model without N2

  12. Nonlocal excitation and potential instability of embedded slender and stocky single-walled carbon nanotubes under harmonically vibrated matrix (United States)

    Kiani, Keivan


    Until now various aspects of vibrations of single-walled carbon nanotubes (SWCNTs) have been explored; however, their dynamics and possible instabilities because of the excitation of matrix have not been addressed methodically. By considering a harmonic transverse excitation, the explicit expressions of elastic fields are obtained based on the nonlocal Rayleigh, Timoshenko, and higher-order beam models. The roles of the nonlocality, slenderness ratio, amplitude and frequency of matrix excitation and interactional behavior of the embedded nanotube on the dynamic transverse displacements of SWCNTs are comprehensively displayed. The capabilities of the Rayleigh model as well as the Timoshenko model in capturing the deflection of the nanostructure based on the higher-order beam theory are also explained in some detail. The nonlocal elastodynamic fields of the nanostructure in the resonance state as well as the critical values of lateral and rotational stiffness of the matrix are also introduced and the influences of crucial factors on such parameters are explained and discussed carefully.

  13. Extraction of the acoustic component of a turbulent flow exciting a plate by inverting the vibration problem (United States)

    Lecoq, D.; Pézerat, C.; Thomas, J.-H.; Bi, W. P.


    An improvement of the Force Analysis Technique (FAT), an inverse method of vibration, is proposed to identify the low wavenumbers including the acoustic component of a turbulent flow that excites a plate. This method is a significant progress since the usual techniques of measurements with flush-mounted sensors are not able to separate the acoustic and the aerodynamic energies of the excitation because the aerodynamic component is too high. Moreover, the main cause of vibration or acoustic radiation of the structure might be due to the acoustic part by a phenomenon of spatial coincidence between the acoustic wavelengths and those of the plate. This underlines the need to extract the acoustic part. In this work, numerical experiments are performed to solve both the direct and inverse problems of vibration. The excitation is a turbulent boundary layer and combines the pressure field of the Corcos model and a diffuse acoustic field. These pressures are obtained by a synthesis method based on the Cholesky decomposition of the cross-spectra matrices and are used to excite a plate. Thus, the application of the inverse problem FAT that requires only the vibration data shows that the method is able to identify and to isolate the acoustic part of the excitation. Indeed, the discretization of the inverse operator (motion equation of the plate) acts as a low-pass wavenumber filter. In addition, this method is simple to implement because it can be applied locally (no need to know the boundary conditions), and measurements can be carried out on the opposite side of the plate without affecting the flow. Finally, an improvement of FAT is proposed. It regularizes optimally and automatically the inverse problem by analyzing the mean quadratic pressure of the reconstructed force distribution. This optimized FAT, in the case of the turbulent flow, has the advantage of measuring the acoustic component up to higher frequencies even in the presence of noise. the aerodynamic component

  14. Surface-catalyzed recombination into excited electronic, vibrational, rotational, and kinetic energy states: A review (United States)

    Kofsky, I. L.; Barrett, J. L.


    Laboratory experiments in which recombined CO, CO2, D2O, OH, N2, H2, and O2 molecules desorb from surfaces in excited internal and translational states are briefly reviewed. Unequilibrated distributions predominate from the principally catalytic metal substrates so far investigated. Mean kinetic energies have been observed up to approx. 3x, and in some cases less than, wall-thermal; the velocity distributions generally vary with emission angle, with non-Lambertian particle fluxes. The excitation state populations are found to depend on surface impurities, in an as yet unexplained way.

  15. Quantum reaction dynamics study of vibrational excitation effects on the Cl + CHD3/CD4 → HCl/DCl + CD3 reactions (United States)

    Yan, Wei; Wang, Dunyou


    Energy efficiency in surmounting the reaction energy barrier and vibrational enhancement on reactivity of the Cl + CHD3/CD4 → HCl/DCl + CD3 reactions have been studied using the reduced dimensional, time-dependent wavepacket method in six degrees of freedom. All the vibrational excitations of CHD3/CD4 enhance the reactivity and the C-H/C-D stretching motions have the biggest impact on the reactivity. Both reactions’ vibrational energies raise the reactivity more effectively than the translational energies except at very low collision energies. In other words, except at very low collision energies, the Polanyi rules hold for these two late-barrier polyatomic reactions.

  16. A low cycle fatigue test device for micro-cantilevers based on self-excited vibration principle. (United States)

    Qi, Mingjing; Liu, Zhiwei; Yan, Xiaojun


    This paper reports a low-cycle fatigue test device for micro-cantilevers, which are widely used in micro scale structures. The working principle of the device is based on the phenomenon that a micro-cantilever can be set into self-excited vibration between two electrodes under DC voltage. Compared with previous devices, this simple device can produce large strain amplitude on non-notched specimens, and allows a batch of specimens to be tested simultaneously. Forty-two micro-cantilever specimens were tested and their fatigue fracture surfaces exhibit typical low cycle fatigue characteristics. As such, the device is very attractive for future fatigue investigation for micro scale structures.

  17. Depth assessment of defects in composite plates combining shearography and vibration excitation (United States)

    Schöntag, Juliana; Willemann, Daniel; Albertazzi Gonçalves, Armando, Jr.


    This paper presents an investigation on the applicability of shearography to characterize the location and depth of defects in composite materials. Sets of specimens with artificial square flaws between the layers of a composite material have been used for the experiments. Flaws with different sizes were placed at different depths along the thickness of the material. Time-Average and Stroboscopic laser illumination have been applied together with vibrational loading. The resonance frequencies were related to the depths of the different faults sizes. Frequency x depth results showed good behavior for different defect sizes. These results encourages to further studies with other types of faults and composite materials.

  18. Accelerated Vibration Test of coolant channel components under simulated flow induced excitation

    Energy Technology Data Exchange (ETDEWEB)

    Meher, K.K., E-mail:; Pandey, J.K., E-mail:; RamaRao, A., E-mail:


    Highlights: • The present study deals with the issue of loosening of the nut in the Grayloc joint due to flow induced vibration and fret in the feeder pipes in contact due to differential creep in the neighbouring channels. • Accelerated test has been done on the Grayloc joint on simulated flow induced vibration to study the effect of loosening of the nut. • In the present accelerated test, the component has not been led to failure (loosening) and an estimation of its service life has been approached based on the severity of test. • The inverse square law approach based on PSD comparison for severity of test have been used to correlate the actual operational hours and the Laboratory test hours to verify the loosening of the Grayloc nut for the present study. • By inverse power law approach, the minimum number of reactor-hours equivalent to 80 h of testing is 46,080 h (5.26 full power years). - Abstract: The present study outlines the accelerated testing procedure of a Grayloc joint assembly for possible loosening of its nut due to flow induced vibration. The concern of the Grayloc nut getting loosened in the absence of a lock nut due to flow induced vibration and the resulting fretting in the feeder pipes in contact due to differential creep in the neighbouring channels has been addressed here. The severity of the test was decided based on actual site measurement under different operating flow conditions and comparison of power spectral density (PSD). The laboratory test results were extrapolated for estimation of life of the component under operating condition using inverse power law approach. The uniqueness of the accelerated test is that the component under test has not been led to failure for assessing its operating life unlike conventional accelerated testing. From the tests and analysis, it was deduced that 80 h of accelerated laboratory testing was equivalent to 5.26 full power years (46,080 h) of the reactor operating life. The test duration was

  19. Study on chemical mechanical polishing of silicon wafer with megasonic vibration assisted. (United States)

    Zhai, Ke; He, Qing; Li, Liang; Ren, Yi


    Chemical mechanical polishing (CMP) is the primary method to realize the global planarization of silicon wafer. In order to improve this process, a novel method which combined megasonic vibration to assist chemical mechanical polishing (MA-CMP) is developed in this paper. A matching layer structure of polishing head was calculated and designed. Silicon wafers are polished by megasonic assisted chemical mechanical polishing and traditional chemical mechanical polishing respectively, both coarse polishing and precision polishing experiments were carried out. With the use of megasonic vibration, the surface roughness values Ra reduced from 22.260nm to 17.835nm in coarse polishing, and the material removal rate increased by approximately 15-25% for megasonic assisted chemical mechanical polishing relative to traditional chemical mechanical polishing. Average Surface roughness values Ra reduced from 0.509nm to 0.387nm in precision polishing. The results show that megasonic assisted chemical mechanical polishing is a feasible method to improve polishing efficiency and surface quality. The material removal and finishing mechanisms of megasonic vibration assisted polishing are investigated too. Copyright © 2017 Elsevier B.V. All rights reserved.

  20. Vibrational Spectrum of an Excited State and Huang-Rhys Factors by Coherent Wave Packets in Time-Resolved Fluorescence Spectroscopy. (United States)

    Lee, Gyeongjin; Kim, Junwoo; Kim, So Young; Kim, Dong Eon; Joo, Taiha


    Coherent nuclear wave packet motions in an electronic excited state of a molecule are measured directly by time-resolved spontaneous fluorescence spectroscopy with an unprecedented time resolution by using two-photon absorption excitation and fluorescence upconversion by noncollinear sum frequency generation. With an estimated time resolution of approximately 25 fs, wave packet motions of vibrational modes up to 1600 cm(-1) are recorded for coumarin 153 in ethanol. Two-color transient absorption at 13 fs time resolution are measured to confirm the result. Vibrational displacements between the ground and excited states and Huang-Rhys factors (HRFs) are calculated by quantum mechanical methods and are compared with the experimental results. HRFs calculated by density functional theory (DFT) and time-dependent DFT reproduce the experiment adequately. This fluorescence-based method provides a unique and direct way to obtain the vibrational spectrum of a molecule in an electronic excited state and the HRFs, as well as the dynamics of excited states, and it might provide information on the structure of an excited state through the HRFs. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.


    Directory of Open Access Journals (Sweden)

    G.M. Golenkov


    Full Text Available Purpose. The research of the influence of value and direction of current on the equivalent spring magnetic force based on coaxial-linear motor (CLM – MS. Methodology. We carried out investigation of the equivalent harshness of magnetic spring with determination of electromechanical propulsion performance characteristics by the methods of computer modeling and experimental research of physical model of CLM – MS. The modeling of magnetic spring of CLM – MS is carried out by the finite-element method. The challenge is met as an axisymmetric challenge in cylindrical co-ordinates in magnetostatic approach. The experimental investigattion of the propulsion performance characteristics of magnetic spring is carried out on the test bench. Results. After the computer modeling and the experimental investigation of the electromechanical propulsion performance characteristics of magnetic spring the expressions of equivalent stiffness coefficient depending on the current in winding are obtained. The results of computer modeling are confirmed experimentally. Originality. The determination of equivalent stiffness coefficient of magnetic spring of vibration exciter based on coaxial-linear motor. Practical value. The obtained determination of equivalent stiffness coefficient of magnetic spring may be used in process of designing of vibration machines with devices for change of natural oscillation frequency.

  2. Effect of sound-absorbing coatings on the disturbance evolution in a flow of a mixture of vibrationally excited gases (United States)

    Reshetova, A. I.; Poplavskaya, T. V.; Kirilovskiy, S. V.; Tsyrulnikov, I. S.


    The flow around a solid plate and a plate with a sound-absorbing coating at a non-zero angle of attack in a hypersonic flow (M∞=8.44) of a mixture of vibrationally excited carbon dioxide and nitrogen is considered. Numerical simulations are performed by solving two-dimensional unsteady Navier–Stokes equations with a two-temperature model of relaxing flows. The vibrational energy as a function of time is defined by the Landau–Teller equation. A skeleton model, which is a set of square elements arranged in a staggered order, is used for simulating the porous coating made of foamed nickel with a porosity coefficient of 95%. The distance between the elements is equal to the pore diameter of the real sound-absorbing material. Data on the evolution of disturbances on the solid plate and on the plate with the sound-absorbing coating are presented for various angles of attack and CO2 concentrations in the mixture. The experimental and calculated data on pressure fluctuations on the plate surfaces are found to be in good agreement. The effects of various parameters of the sound-absorbing coating (depth, length, and location at the flat plate) are considered. It is shown that the sound-absorbing coating significantly reduces the intensity of pressure fluctuations on the plate surface as compared to the solid surface (up to 50% depending on the length and location of the sound-absorbing coating).

  3. Vibrationally Excited c-C_3H_2 Re-Visited New Laboratory Measurements and Theoretical Calculations (United States)

    Gupta, Harshal; Westerfield, J. H.; Baraban, Joshua H.; Changala, Bryan; Thorwirth, Sven; Stanton, John F.; Martin-Drumel, Marie-Aline; Pirali, Olivier; Gottlieb, Carl A.; McCarthy, Michael C.


    Cyclopropenylidene, c-C_3H_2, is one of the more abundant organic molecules in the interstellar medium, as evidenced from astronomical detection of its single ^{13}C and both its singly- and doubly-deuterated isotopic species. For this reason, vibrational satellites are of considerable astronomical interest, and were the primary motivation for the earlier laboratory work by Mollaaghababa and co-workers [1]. The recent detection of intense unidentified lines near 18 GHz in a hydrocarbon discharge by FT microwave spectroscopy has spurred a renewed search for the vibrational satellite transitions of c-C_3H_2. Several strong lines have been definitively assigned to the v_6 progression on the basis of follow-up measurements at 3 mm, double resonance and millimeter-wave absorption spectroscopy, and new theoretical calculations using a rovibrational VMP2 method [2] and a high-quality ab initio potential energy surface. The treatment was applied to several excited states as well as the ground state, and included deperturbation of Coriolis interactions. [1] R. Mollaaghababa, C.A. Gottlieb, J. M. Vrtilek, and P. Thaddeus, J. Chem. Phys., 99, 890-896 (1992). [2] P. B. Changala and J. H. Baraban. J. Chem. Phys., 145, 174106 (2016).

  4. High resolution IR diode laser study of collisional energy transfer between highly vibrationally excited monofluorobenzene and CO2: the effect of donor fluorination on strong collision energy transfer. (United States)

    Kim, Kilyoung; Johnson, Alan M; Powell, Amber L; Mitchell, Deborah G; Sevy, Eric T


    Collisional energy transfer between vibrational ground state CO2 and highly vibrationally excited monofluorobenzene (MFB) was studied using narrow bandwidth (0.0003 cm(-1)) IR diode laser absorption spectroscopy. Highly vibrationally excited MFB with E' = ∼41,000 cm(-1) was prepared by 248 nm UV excitation followed by rapid radiationless internal conversion to the electronic ground state (S1→S0*). The amount of vibrational energy transferred from hot MFB into rotations and translations of CO2 via collisions was measured by probing the scattered CO2 using the IR diode laser. The absolute state specific energy transfer rate constants and scattering probabilities for single collisions between hot MFB and CO2 were measured and used to determine the energy transfer probability distribution function, P(E,E'), in the large ΔE region. P(E,E') was then fit to a bi-exponential function and extrapolated to the low ΔE region. P(E,E') and the biexponential fit data were used to determine the partitioning between weak and strong collisions as well as investigate molecular properties responsible for large collisional energy transfer events. Fermi's Golden rule was used to model the shape of P(E,E') and identify which donor vibrational motions are primarily responsible for energy transfer. In general, the results suggest that low-frequency MFB vibrational modes are primarily responsible for strong collisions, and govern the shape and magnitude of P(E,E'). Where deviations from this general trend occur, vibrational modes with large negative anharmonicity constants are more efficient energy gateways than modes with similar frequency, while vibrational modes with large positive anharmonicity constants are less efficient at energy transfer than modes of similar frequency.

  5. Optimal semi-active vibration absorber for harmonic excitation based on controlled semi-active damper (United States)

    Weber, F.


    The semi-active vibration absorber (SVA) based on controlled semi-active damper is formulated to realize the behaviour of the passive undamped vibration absorber tuned to the actual harmonic disturbing frequency. It is shown that the controlled stiffness force, which is emulated by the semi-active damper to realize the precise real-time frequency tuning of the SVA, is unpreventably combined with the generation of undesirable damping in the semi-active damper whereby the SVA does not behave as targeted. The semi-active stiffness force is therefore optimized for minimum primary structure response. The results point out that the optimal semi-active stiffness force reduces the undesirable energy dissipation in the SVA at the expenses of slight imprecise frequency tuning. Based on these findings, a real-time applicable suboptimal SVA is formulated that also takes the relative motion constraint of real mass dampers into account. The results demonstrate that the performance of the suboptimal SVA is closer to that of the active solution than that of the passive mass damper.

  6. The role of vibrationally excited oxygen and nitrogen in the D and E regions of the ionosphere

    Directory of Open Access Journals (Sweden)

    A. V. Pavlov


    Full Text Available In this paper we present the results of a study of the effect of vibrationally excited oxygen, O*2, and nitrogen, N*2, on the electron density, Ne, and the electron temperature, Te, in the D and E regions. The sources of O*2 are O-atom recombination, the photodissociation of O3, and the reaction of O3 with O at D region altitudes. The first calculations of O*2( j number densities, Nj, are obtained by solving continuity equations for the models of harmonic and anharmonic oscillator energy levels, j=1-22. It is found that day time values of Nj are less than nighttime values. We also show that the photoionization of O*2 ( j ≥ 11 by Lα-radiation has no influence on the D region Ne. In the nighttime D region the photoionization O*2 ( j ≥ 11 by scattered Lα-radiation can be a new source of O+2. We show that the N*2 and O*2 de-excitation effect on the electron temperature is small in the E region of the ionosphere and cannot explain experimentally observed higher electron temperatures.

  7. Gas phase Boudouard reactions involving singlet-singlet and singlet-triplet CO vibrationally excited states: implications for the non-equilibrium vibrational kinetics of CO/CO2 plasmas (United States)

    Barreto, Patricia R. P.; Euclides, Henrique de O.; Albernaz, Alessandra F.; Aquilanti, Vincenzo; Capitelli, Mario; Grossi, Gaia; Lombardi, Andrea; Macheret, Sergey; Palazzetti, Federico


    Rate constants for the Boudouard reactions: CO + CO → CO2 + C and CO + CO → C2O + O, involving ground and vibrationally excited states for both singlet-singlet and singlet-triplet reactant CO molecules, have been obtained by using the transition-state theory on an ab initio generated potential energy surface. The dependence of the activation energies for the different processes on the vibrational energy of reactants has been estimated through a parametrization that accounts for the utilization of vibrational energy and is calculated by the forward and backward ab initio activation energies of the relevant processes at zero vibrational energy. The results and their comparison with available experimental reaction rates demonstrate the importance of vibrational excitation not only for the singlet-singlet reactions, but also for the singlet-triplet ones, which are here investigated for the first time. Finally, the implications of the present results on the kinetics of CO/CO2 cold plasmas are discussed: for their modeling the temperature dependence of the obtained rates for singlet-singlet and singlet-triplet reactants in the ground vibrational states have been represented by both Arrhenius and deformed Arrhenius equations.

  8. Chirped-pulse Fourier transform millimeter-wave spectroscopy of ten vibrationally excited states of i-propyl cyanide: exploring the far-infrared region. (United States)

    Arenas, Benjamin E; Gruet, Sébastien; Steber, Amanda L; Giuliano, Barbara M; Schnell, Melanie


    We report here further spectroscopic investigation of the astrochemically relevant molecule i-propyl cyanide. We observed and analysed the rotational spectra of the ground state of the molecule and ten vibrationally excited states with energies between 180-500 cm(-1). For this, we used a segmented W-band spectrometer (75-110 GHz) and performed the experiments under room temperature conditions. This approach thus provides access to high-resolution, pure rotational data of vibrational modes that occur in the far-infrared fingerprint region, and that can be difficult to access with other techniques. The obtained, extensive data set will support further astronomical searches and identifications, such as in warmer regions of the interstellar space where contributions from vibrationally excited states become increasingly relevant.

  9. Use of CFD to predict trapped gas excitation as source of vibration and noise in screw compressors (United States)

    Willie, James


    This paper investigates the source of noise in oil free screw compressors mounted on highway trucks and driven by a power take-off (PTO) transmission system. Trapped gas at the discharge side is suggested as possible source of the excitation of low frequency torsional resonance in these compressors that can lead to noise and vibration. Measurements and lumped mass torsional models have shown low frequency torsional resonance in the drive train of these compressors when they are mounted on trucks. This results in high torque peak at the compressor input shaft and in part to pulsating noise inside the machine. The severity of the torque peak depends on the amplitude of the input torque fluctuation from the drive (electric motor or truck engine). This in turn depends on the prop-shaft angle. However, the source of the excitation of this low torsional resonance inside the machine is unknown. Using CFD with mesh motion at every 1° rotation of the rotors, it is shown that the absence of a pressure equalizing chamber at the discharge can lead to trapped gas creation, which can lead to over-compression, over-heating of the rotors, and to high pressure pulsations at the discharge. Over-compression can lead to shock wave generation at the discharge plenum and the pulsation in pressure can lead to noise generation. In addition, if the frequency of the pressure pulsation in the low frequency range coincides with the first torsional frequency of the drive train the first torsional resonance mode can be excited.

  10. Analysis of chemical components of shiitake polysaccharides and its anti-fatigue effect under vibration. (United States)

    Li, Xiaoling; Zhang, Hongbo; Xu, Haibo


    The shiitake polysaccharides were obtained from shiitake mushroom. Four fractions were isolated from the polysaccharides using a Sephadex G-100 gel column. Chemical components of the two main fractions were determined by thin layer chromatography (TLC), and high performance liquid chromatography (HPLC). F1 was composed of rhamnose, glucose, and mannose. F3 was composed of xylose, mannose, arabinose and galactose. The obtained results still showed that administration of shiitake polysaccharides could improve muscle's comfortability of animals under a long period of vibration. The above findings might be applicable to studies of vibration ergonomics.

  11. Vibration and Stability of 3000-hp, Titanium Chemical Process Blower

    Directory of Open Access Journals (Sweden)

    Les Gutzwiller


    Full Text Available This 74-in-diameter blower had an overhung rotor design of titanium construction, operating at 50 pounds per square inch gauge in a critical chemical plant process. The shaft was supported by oil-film bearings and was directdriven by a 3000-hp electric motor through a metal disk type of coupling. The operating speed was 1780 rpm. The blower shaft and motor shaft motion was monitored by Bently Nevada proximity probes and a Model 3100 monitoring system.

  12. Modeling and Parameter Identification of the Vibration Characteristics of Armature Assembly in a Torque Motor of Hydraulic Servo Valves under Electromagnetic Excitations

    Directory of Open Access Journals (Sweden)

    Jinghui Peng


    Full Text Available The resonance of the armature assembly is the main problem leading to the fatigue of the spring pipe in a torque motor of hydraulic servo valves, which can cause the failure of servo valves. To predict the vibration characteristics of the armature assembly, this paper focuses on the mathematical modeling of the vibration characteristics of armature assembly in a hydraulic servo valve and the identification of parameters in the models. To build models more accurately, the effect of the magnetic spring is taken into account. Vibration modal analysis is performed to obtain the mode shapes and natural frequencies, which are necessary to implement the identification of damping ratios in the mathematical models. Based on the mathematical models for the vibration characteristics, the harmonic responses of the armature assembly are analyzed using the finite element method and measured under electromagnetic excitations. The simulation results agree well with the experimental studies.

  13. Crystalline indole at high pressure: chemical stability, electronic, and vibrational properties. (United States)

    Citroni, Margherita; Costantini, Barbara; Bini, Roberto; Schettino, Vincenzo


    Vibrational and electronic spectra of crystalline indole were measured up to 25.5 GPa at room temperature in a diamond anvil cell. In particular, Fourier transform infrared (FTIR) spectra in the mid-infrared region and two-photon excitation profiles and fluorescence spectra in the region of the HOMO-LUMO transitions were obtained. The analysis of the FTIR spectra revealed a large red-shift of the N-H stretching mode with increasing pressure, indicating the strengthening of the H-bond between the NH group and the pi electron density of nearest neighbor molecules. The frequencies of four vibronic bands belonging to the (1)L(a) and (1)L(b) systems were obtained as a function of pressure. Comparison with literature data shows that the crystal acts as a highly polar environment with regard to the position of the (1)L(b) origin and of the fluorescence maximum, which are largely red-shifted with respect to the gas phase or to solutions in apolar solvents. A large, and increasing with pressure, frequency difference between the (1)L(b) origin and the blue edge of the fluorescence spectrum suggests that the emitting state is (1)L(a), that is known to be more stabilized than (1)L(b) by dipolar relaxation. Crystalline indole was found to be very stable with respect to pressure-induced reactivity. Only traces of a reaction product, containing saturated C-H bonds, are detected after a full compression-decompression cycle. In addition, differently from many unsaturated compounds at high pressure, irradiation with light matching a two-photon absorption for a HOMO-LUMO transition has no enhancing effect on reactivity. The chemical stability of indole at high pressure is ascribed to the crystal structure, where nearest neighbor molecules, formig H-bonds, are not in a favorable position to react, while reaction between equivalent molecules, for which a superposition of the pi electron clouds would be possible, is hindered by H-bonded molecules. Consistently, no excimer emission was

  14. Vibrational studies of Thyroxine hormone: Comparative study with quantum chemical calculations (United States)

    Borah, Mukunda Madhab; Devi, Th. Gomti


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

  15. Non-linear vibrating systems excited by a nonideal energy source with a large slope characteristic (United States)

    González-Carbajal, Javier; Domínguez, Jaime


    This paper revisits the problem of an unbalanced motor attached to a fixed frame by means of a nonlinear spring and a linear damper. The excitation provided by the motor is, in general, nonideal, which means it is affected by the vibratory response. Since the system behaviour is highly dependent on the order of magnitude of the motor characteristic slope, the case of large slope is considered herein. Some Perturbation Methods are applied to the system of equations, which allows transforming the original 4D system into a much simpler 2D system. The fixed points of this reduced system and their stability are carefully studied. We find the existence of a Hopf bifurcation which, to the authors' knowledge, has not been addressed before in the literature. These analytical results are supported by numerical simulations. We also compare our approach and results with those published by other authors.

  16. Investigation on vibration excitation of debonded sandwich structures using time-average digital holography. (United States)

    Thomas, Binu P; Annamala Pillai, S; Narayanamurthy, C S


    Sandwich structures, in the modern aerospace industry, are more sought after due to their high strength to stiffness ratio resulting in significant weight gains. Optical techniques like time-average holography and shearography are preferred in industries for inspection of huge sandwich and composite panels because of whole-field (full coverage) inspection in a lesser time leading to large savings in cost. These techniques conventionally use sinusoidal frequency sweep to capture the local resonance of defective regions. This paper highlights the difficulties with the conventional approach of time-average digital holography (TADH) and proposes a novel defect identification strategy through square wave excitation. The proposed method enhances the speed and accuracy of inspection; thereby it saves cost and increases confidence level. Extensive experiments have been carried out using honeycomb sandwich panels to demonstrate the methodology.

  17. Vibration Response Models of a Stiffened Aluminum Plate Excited by a Shaker (United States)

    Cabell, Randolph H.


    Numerical models of structural-acoustic interactions are of interest to aircraft designers and the space program. This paper describes a comparison between two energy finite element codes, a statistical energy analysis code, a structural finite element code, and the experimentally measured response of a stiffened aluminum plate excited by a shaker. Different methods for modeling the stiffeners and the power input from the shaker are discussed. The results show that the energy codes (energy finite element and statistical energy analysis) accurately predicted the measured mean square velocity of the plate. In addition, predictions from an energy finite element code had the best spatial correlation with measured velocities. However, predictions from a considerably simpler, single subsystem, statistical energy analysis model also correlated well with the spatial velocity distribution. The results highlight a need for further work to understand the relationship between modeling assumptions and the prediction results.

  18. Wind tunnel experiments on unstable self-excited vibration of sectional girders (United States)

    Král, Radomil; Pospíšil, Stanislav; Náprstek, Jiří


    In this paper, a wind tunnel analysis of two degrees-of-freedom system represented by sectional girders is carried out. Besides an evaluation of the aeroelastic coefficients, the analysis is focused on the influence of the natural frequency ratio on the initiation of unstable vibration, which can be of practical interest. On the phenomenological level, the paper also discusses experimentally ascertained response regimes, with an emphasis on their stability character. The attention is paid to the memory effect in the response described by the hysteresis loop together with the separation curves determining the stability boundaries. The influence of initial disturbance on the stability is examined. Two types of cross-sections were investigated: (i) rectangular one with the aspect ratio 1:5, and (ii) bridge-like cross-section with comparable principal dimensions. For both types of cross-sections, the limits of the stability are significantly affected by an intentionally introduced initial disturbance. This holds especially with regard to the rectangular profile where the separation curves create very narrow sub-domains between a stable and an unstable response, while the bridge-like cross-section demonstrates much stable behaviour.

  19. The role of vibrationally excited oxygen and nitrogen in the D and E regions of the ionosphere

    Directory of Open Access Journals (Sweden)

    A. V. Pavlov

    Full Text Available In this paper we present the results of a study of the effect of vibrationally excited oxygen, O*2, and nitrogen, N*2, on the electron density, Ne, and the electron temperature, Te, in the D and E regions. The sources of O*2 are O-atom recombination, the photodissociation of O3, and the reaction of O3 with O at D region altitudes. The first calculations of O*2( j number densities, Nj, are obtained by solving continuity equations for the models of harmonic and anharmonic oscillator energy levels, j=1-22. It is found that day time values of Nj are less than nighttime values. We also show that the photoionization of O*2 ( j ≥ 11 by Lα-radiation has no influence on the D region Ne. In the nighttime D region the photoionization O*2 ( j ≥ 11 by scattered Lα-radiation can be a new source of O+2. We show that the N*2 and O*2 de-excitation effect on the electron temperature is small in the E region of the ionosphere and cannot explain experimentally observed higher electron temperatures.

  20. Nonlinear and chaotic vibration and stability analysis of an aero-elastic piezoelectric FG plate under parametric and primary excitations (United States)

    Rezaee, Mousa; Jahangiri, Reza


    In this study, in the presence of supersonic aerodynamic loading, the nonlinear and chaotic vibrations and stability of a simply supported Functionally Graded Piezoelectric (FGP) rectangular plate with bonded piezoelectric layer have been investigated. It is assumed that the plate is simultaneously exposed to the effects of harmonic uniaxial in-plane force and transverse piezoelectric excitations and aerodynamic loading. It is considered that the potential distribution varies linearly through the piezoelectric layer thickness, and the aerodynamic load is modeled by the first order piston theory. The von-Karman nonlinear strain-displacement relations are used to consider the geometrical nonlinearity. Based on the Classical Plate Theory (CPT) and applying the Hamilton's principle, the nonlinear coupled partial differential equations of motion are derived. The Galerkin's procedure is used to reduce the equations of motion to nonlinear ordinary differential Mathieu equations. The validity of the formulation for analyzing the Limit Cycle Oscillation (LCO), aero-elastic stability boundaries is accomplished by comparing the results with those of the literature, and the convergence study of the FGP plate is performed. By applying the Multiple Scales Method, the case of 1:2 internal resonance and primary parametric resonance are taken into account and the corresponding averaged equations are derived and analyzed numerically. The results are provided to investigate the effects of the forcing/piezoelectric detuning parameter, amplitude of forcing/piezoelectric excitation and dynamic pressure, on the nonlinear dynamics and chaotic behavior of the FGP plate. It is revealed that under the certain conditions, due to the existence of bi-stable region of non-trivial solutions, system shows the hysteretic behavior. Moreover, in absence of airflow, it is observed that variation of control parameters leads to the multi periodic and chaotic motions.

  1. Global stabilization control of high-energy responses of a nonlinear wideband piezoelectric vibration energy harvester using a self-excitation circuit (United States)

    Kitamura, Norihiko; Masuda, Arata


    This paper presents a resonance-type vibration energy harvester using a nonlinear oscillator with self-excitation circuit. The bandwidth of the resonance peak and the performance of the power generation at the resonance frequency are trade- offs for the conventional linear vibration energy harvester. A nonlinear oscillator can expand the resonance frequency band to generate larger electric power in a wider frequency range. However, it is difficult for the harmonically excited nonlinear vibration energy harvester to maintain the highest-energy response under the presence of disturbances since the nonlinear oscillator can have multiple stable steady-state solutions in the resonance band. In order to provide the global stability to the highest-energy solution, we introduce a self-excitation circuit which can destabilize other unexpected lower-energy solutions and entrain the oscillator only in the highest-energy solution. Numerical and experimental studies show that the proposed self-excitation control can provide the global stability to the highest-solution and maintain the high performance of the power generation in the widened resonance frequency band.

  2. An analytical approach for predicting the energy capture and conversion by impulsively-excited bistable vibration energy harvesters (United States)

    Harne, R. L.; Zhang, Chunlin; Li, Bing; Wang, K. W.


    Impulsive energies are abundant throughout the natural and built environments, for instance as stimulated by wind gusts, foot-steps, or vehicle-road interactions. In the interest of maximizing the sustainability of society's technological developments, one idea is to capture these high-amplitude and abrupt energies and convert them into usable electrical power such as for sensors which otherwise rely on less sustainable power supplies. In this spirit, the considerable sensitivity to impulse-type events previously uncovered for bistable oscillators has motivated recent experimental and numerical studies on the power generation performance of bistable vibration energy harvesters. To lead to an effective and efficient predictive tool and design guide, this research develops a new analytical approach to estimate the electroelastic response and power generation of a bistable energy harvester when excited by an impulse. Comparison with values determined by direct simulation of the governing equations shows that the analytically predicted net converted energies are very accurate for a wide range of impulse strengths. Extensive experimental investigations are undertaken to validate the analytical approach and it is seen that the predicted estimates of the impulsive energy conversion are in excellent agreement with the measurements, and the detailed structural dynamics are correctly reproduced. As a result, the analytical approach represents a significant leap forward in the understanding of how to effectively leverage bistable structures as energy harvesting devices and introduces new means to elucidate the transient and far-from-equilibrium dynamics of nonlinear systems more generally.

  3. New solid forms of efavirenz: Synthesis, vibrational spectroscopy and quantum chemical calculations (United States)

    Marques, Marcelo M.; Rezende, Carlos A.; Lima, Gabriel C.; Marques, Andressa C. S.; Prado, Lívia D.; Leal, Kátia Z.; Rocha, Helvécio V. A.; Ferreira, Gláucio B.; Resende, Jackson A. L. C.


    Efavirenz,(S)-6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one, is an anti HIV agent from the class of the non-nucleoside inhibitors of the HIV-1 virus reverse transcriptase. This paper describes the synthesis of two new solvatomorphs of efavirenz (EFV). The results through XRPD and DSC/TG indicate that the new forms undergo a solvent loss over the days, and then return to the original polymorph. Structural and spectral characteristics of EFV were studied by vibrational spectroscopy and quantum chemical methods. Density functional theory (DFT) calculations for the potential energy curve, optimized geometries and vibrational spectra were carried out using 6-311 + G** basis sets and CAM-B3LYP functional, solid state calculations were also performed using DFT-XGGA (PBE-D3) exchange-correlation functional with the option of mixtures of Gaussian and plane waves method (GPW). Based on these results, the paper discussed the correlation between the vibrational modes and the crystalline structure of the most stable form of EFV. A complete analysis of the experimental infrared and Raman spectra was reported on the basis of the wavenumbers of the vibrational bands and the potential energy distribution.

  4. Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of mannitol (United States)

    Moorthi, P. P.; Gunasekaran, S.; Swaminathan, S.; Ramkumaar, G. R.


    A collective experimental and theoretical study was conducted on the molecular structure and vibrational spectra of mannitol. The FT-IR and FT-Raman spectra of mannitol were recorded in the solid phase. The molecular geometry, vibrational frequencies, thermodynamic functions and atomic charges of mannitol in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking cc-pVDZ basis set. The complete vibrational assignments were performed on the basis of Total Energy Distribution (TED) of the vibrational modes. The UV absorption spectra of the title compound dissolved in water. Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by GIAO methods. The first order hyperpolarizability (β0) of this novel molecular system and related properties (β, α0 and Δα) of mannitol are calculated using B3LYP/cc-pVDZ and HF/cc-pVDZ methods on the finite-field approach. By using TD-DFT calculation, electronic absorption spectra of the title compound have been predicted and a good agreement with experimental one is established. In addition, the molecular electrostatic potential (MEP) have been investigated using theoretical calculations, the calculated HOMO and LUMO energies shows that the charge transfer within the molecule.

  5. Model of daytime emissions of electronically-vibrationally excited products of O3 and O2 photolysis: application to ozone retrieval

    Directory of Open Access Journals (Sweden)

    V. A. Yankovsky


    Full Text Available The traditional kinetics of electronically excited products of O3 and O2 photolysis is supplemented with the processes of the energy transfer between electronically-vibrationally excited levels O2(a1Δg, v and O2(b1Σ+g, v, excited atomic oxygen O(1D, and the O2 molecules in the ground electronic state O2(X3Σg−, v. In contrast to the previous models of kinetics of O2(a1Δg and O2 (b1Σ+g, our model takes into consideration the following basic facts: first, photolysis of O3 and O2 and the processes of energy exchange between the metastable products of photolysis involve generation of oxygen molecules on highly excited vibrational levels in all considered electronic states – b1Σ+g, a1Δg and X3Σg−; second, the absorption of solar radiation not only leads to populating the electronic states on vibrational levels with vibrational quantum number v equal to 0 – O2(b1Σ+g, v=0 (at 762 nm and O2(a1Δg, v=0 (at 1.27 µm, but also leads to populating the excited electronic–vibrational states O2(b1Σ+g, v=1 and O2(b1Σ+g, v=2 (at 689 nm and 629 nm. The proposed model allows one to calculate not only the vertical profiles of the O2(a1Δg, v=0 and O2(b1Σg, v=0 concentrations, but also the profiles of [O2(a1Δg, v≤5], [O2 (b1Σ+g , v=1, 2] and O2(X3Σg−, v=1–35. In the altitude range 60–125 km, consideration of the electronic-vibrational kinetics significantly changes the calculated concentrations of the metastable oxygen molecules and reduces the discrepancy between the altitude profiles of ozone concentrations retrieved from the 762-nm and 1.27-µm emissions measured simultaneously.

  6. Assessment of quantum chemical methods and basis sets for excitation energy transfer

    Energy Technology Data Exchange (ETDEWEB)

    Fink, Reinhold F. [Institute of Physical Chemistry, University of Wuerzburg, Am Hubland, D-97074 Wuerzburg (Germany); Pfister, Johannes; Zhao Hongmei [Institute of Organic Chemistry, University of Wuerzburg, Am Hubland, D-97074 Wuerzburg (Germany); Engels, Bernd [Institute of Organic Chemistry, University of Wuerzburg, Am Hubland, D-97074 Wuerzburg (Germany)], E-mail:


    The validity of several standard quantum chemical approaches and other models for the prediction of exciton energy transfer is investigated using the HOMO-LUMO excited states of benzene dimer as an example. The configuration interaction singles (CIS), time-dependent Hartree-Fock (TD-HF), time dependent density functional theroy (TD-DFT), and complete-active-space self-consistent-field (CASSCF) methods are applied with a supermolecule approach and compared to the previously established monomer transition density method and the ideal dipole approximation. Strong and physically incorrect admixture of charge-transfer states makes TD-DFT inappropriate for investigations of potential energy surfaces in such dimer systems. CIS, TD-HF and CASSCF perform qualitatively correct. TD-HF seems to be a particularly appropriate method due to its general applicability and overall good performance for the excited state and for transition properties. Double-zeta basis sets with polarisation functions are found to be sufficient to predict transfer rates of dipole allowed excitations. Efficient excitation energy transfer is predicted between degenerate excited states while avoided curve crossings of nearly spaced {pi}-aggregates are identified as a possible trapping mechanism.

  7. Quantum chemical studies on structural, vibrational, nonlinear optical properties and chemical reactivity of indigo carmine dye (United States)

    El-Mansy, M. A. M.


    Structural and vibrational spectroscopic studies were performed on indigo carmine (IC) isomers using FT-IR spectral analysis along with DFT/B3LYP method utilizing Gaussian 09 software. GaussView 5 program has been employed to perform a detailed interpretation of vibrational spectra. Simulation of infrared spectra has led to an excellent overall agreement with the observed spectral patterns. Mulliken population analyses on atomic charges, MEP, HOMO-LUMO, NLO, first order hyperpolarizability and thermodynamic properties have been examined by (DFT/B3LYP) method with the SDD basis set level. Density of state spectra (DOS) were calculated using GaussSum 3 at the same level of theory. Molecular modeling approved that DOS Spectra are the most significant tools for differentiating between two IC isomers so far. Moreover, The IC isomers (cis-isomer) have shown an extended applicability for manufacturing both NLO and photovoltaic devices such as solar cells.

  8. Dynamic Model and Vibration Power Flow of a Rigid-Flexible Coupling and Harmonic-Disturbance Exciting System for Flexible Robotic Manipulator with Elastic Joints

    Directory of Open Access Journals (Sweden)

    Yufei Liu


    Full Text Available This paper investigates the dynamic of a flexible robotic manipulator (FRM which consists of rigid driving base, flexible links, and flexible joints. With considering the motion fluctuations caused by the coupling effect, such as the motor parameters and mechanism inertias, as harmonic disturbances, the system investigated in this paper remains a parametrically excited system. An elastic restraint model of the FRM with elastic joints (FRMEJ is proposed, which considers the elastic properties of the connecting joints between the flexible arm and the driving base, as well as the harmonic disturbances aroused by the electromechanical coupling effect. As a consequence, the FRMEJ accordingly remains a flexible multibody system which conveys the effects of rigid-flexible couple and electromechanical couple. The Lagrangian function and Hamilton’s principle are used to establish the dynamic model of the FRMEJ. Based on the dynamic model proposed, the vibration power flow is introduced to show the vibration energy distribution. Numerical simulations are conducted to investigate the effect of the joint elasticities and the disturbance excitations, and the influences of the structure parameters and motion parameters on the vibration power flow are studied. The results obtained in this paper contribute to the structure design, motion optimization, and vibration control of FRMs.

  9. Dissociative electron attachment to vibrationally excited H{sub 2} molecules involving the {sup 2}{Sigma}{sub g}{sup +} resonant Rydberg electronic state

    Energy Technology Data Exchange (ETDEWEB)

    Celiberto, R., E-mail: [Department of Water Engineering and Chemistry, Polytechnic of Bari, 70125 Bari (Italy); Institute of Inorganic Methodologies and Plasmas, CNR, 70125 Bari (Italy); Janev, R.K., E-mail: [Macedonian Academy of Sciences and Arts, P.O.B 428, 1000 Skopje (Macedonia, The Former Yugoslav Republic of); Institute of Energy and Climate Research - Plasma Physics, Forschungszentrum Juelich GmbH Association EURATOM-FZJ, Partner in Trilateral Euregio Cluster, 52425 Juelich (Germany); Wadehra, J.M., E-mail: [Physics Department, Wayne State University, Detroit, MI 48202 (United States); Tennyson, J., E-mail: [Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom)


    Graphical abstract: Dissociative electron attachment cross sections as a function of the incident electron energy and for the initial vibration levels v{sub i} = 0-5, 10 of the H{sub 2} molecule. Highlights: Black-Right-Pointing-Pointer We calculated electron-hydrogen dissociative attachment cross sections and rates coefficients. Black-Right-Pointing-Pointer Collision processes occurring through a resonant Rydberg state are considered. Black-Right-Pointing-Pointer Cross sections and rates were obtained for vibrationally excited hydrogen molecules. Black-Right-Pointing-Pointer The cross sections exhibit pronounced oscillatory structures. Black-Right-Pointing-Pointer A comparison with the process involving the electron-hydrogen resonant ground state is discussed. - Abstract: Dissociative electron attachment cross sections (DEA) on vibrationally excited H{sub 2} molecule taking place via the {sup 2}{Sigma}{sub g}{sup +} Rydberg-excited resonant state are studied using the local complex potential (LCP) model for resonant collisions. The cross sections are calculated for all initial vibrational levels (v{sub i} = 0-14) of the neutral molecule. In contrast to the previously noted dramatic increase in the DEA cross sections with increasing v{sub i}, when the process proceeds via the X {sup 2}{Sigma}{sub u}{sup +} shape resonance of H{sub 2}, for the {sup 2}{Sigma}{sub g}{sup +} Rydberg resonance the cross sections increase only gradually up to v{sub i} = 3 and then decrease. Moreover, the cross sections for v{sub i} Greater-Than-Or-Slanted-Equal-To 6 exhibit pronounced oscillatory structures. A discussion of the origin of the observed behavior of calculated cross sections is given. The DEA rate coefficients for all v{sub i} levels are also calculated in the 0.5-1000 eV temperature range.

  10. Dynamic Features of the Highly Excited Vibrational States of the HOCl Non-Integrable System Based on the Dynamic Potential and Lyapunov Exponent Approaches. (United States)

    Wang, Aixing; Fang, Chao; Liu, Yibao


    In this article the dynamic features of the highly excited vibrational states of the hypochlorous acid (HOCl) non-integrable system are studied using the dynamic potential and Lyapunov exponent approaches. On the condition that the 3:1 resonance between the H-O stretching and H-O-Cl bending modes accompany the 2:1 Fermi resonance between the O-Cl stretching and H-O-Cl bending modes, it is found that the dynamic potentials of the highly excited vibrational states vary regularly with different Polyad numbers (P numbers). As the P number increases, the dynamic potentials of the H-O stretching mode remain the same, but those of the H-O-Cl bending mode gradually become complex. In order to investigate the chaotic and stable features of the highly excited vibrational states of the HOCl non-integrable system, the Lyapunov exponents of different energy levels lying in the dynamic potentials of the H-O-Cl bending mode (P = 4 and 5) are calculated. It is shown that the Lyapunov exponents of the energy levels staying in the junction of Morse potential and inverse Morse potential are relative large, which indicates the degrees of chaos for these energy levels is relatively high, but the stabilities of the corresponding states are good. These results could be interpreted as the intramolecular vibrational relaxation (IVR) acting strongly via the HOCl bending motion and causing energy transfers among different modes. Based on the previous studies, these conclusions seem to be generally valid to some extent for non-integrable triatomic molecules.

  11. Torsion - Rotation - Vibration Effects in the Ground and First Excited States of Methacrolein and Methyl Vinyl Ketone (United States)

    Zakharenko, Olena; Motiyenko, R. A.; Aviles Moreno, Juan-Ramon; Huet, T. R.


    Methacrolein and methyl vinyl ketone are the two major oxidation products of isoprene emitted in the troposphere. New spectroscopic information is provided with the aim to allow unambiguous identification of these molecules, characterized by a large amplitude motion associated with the methyl top. State-of-the-art millimeter-wave spectroscopy experiments coupled to quantum chemical calculations have been performed. Comprehensive sets of molecular parameters have been obtained. The torsion-rotation-vibration effects will be discussed in detail. From the atmospheric application point of view the results provide precise ground state molecular constants essential as a foundation (by using the Ground State Combination Differences method) for the analysis of high resolution spectrum, recorded from 600 to 1600 wn. The infrared range can be then refitted using appropriate Hamiltonian parameters. The present work is funded by the French ANR through the PIA under contract ANR-11-LABX-0005-01 (Labex CaPPA), by the Regional Council Nord-Pas de Calais and by the European Funds for Regional Economic Development (FEDER).

  12. Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of mannitol. (United States)

    Moorthi, P P; Gunasekaran, S; Swaminathan, S; Ramkumaar, G R


    A collective experimental and theoretical study was conducted on the molecular structure and vibrational spectra of mannitol. The FT-IR and FT-Raman spectra of mannitol were recorded in the solid phase. The molecular geometry, vibrational frequencies, thermodynamic functions and atomic charges of mannitol in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking cc-pVDZ basis set. The complete vibrational assignments were performed on the basis of Total Energy Distribution (TED) of the vibrational modes. The UV absorption spectra of the title compound dissolved in water. Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by GIAO methods. The first order hyperpolarizability (β0) of this novel molecular system and related properties (β, α0 and Δα) of mannitol are calculated using B3LYP/cc-pVDZ and HF/cc-pVDZ methods on the finite-field approach. By using TD-DFT calculation, electronic absorption spectra of the title compound have been predicted and a good agreement with experimental one is established. In addition, the molecular electrostatic potential (MEP) have been investigated using theoretical calculations, the calculated HOMO and LUMO energies shows that the charge transfer within the molecule. Copyright © 2014 Elsevier B.V. All rights reserved.

  13. Vibration-rotation alchemy in acetylene (12C2H2), at low vibrational excitation: From high resolution spectroscopy to fast intramolecular dynamics


    Perry, David; Miller, Anthony; AMYAY, Badr; Fayt, André; Herman, Michel


    Abstract The link between energy-resolved spectra and time-resolved dynamics is explored quantitatively for acetylene (12C2H2), with up to 8,600 cm-1 of vibrational energy This comparison is based on the extensive and reliable knowledge of the vibration-rotation energy levels and on the model Hamiltonian used to fit them to high precision (B. Amyay, S. Robert, M. Herman, A. Fayt, B. Raghavendra, A. Moudens, J. Thievin, B. Rowe, and R. Georges, J. Chem. Phys. 131 (2009) 114301-11431...

  14. Evolution of disturbances in the shock layer on a flat plate in the flow of a mixture of vibrationally excited gases (United States)

    Kirilovskiy, S. V.; Poplavskaya, T. V.; Tsyryulnikov, I. S.; Maslov, A. A.


    The results of the numerical and experimental investigations of the evolution of the disturbances in a hypersonic shock layer on a flat plate streamlined by a flow of the mixture of vibrationally excited gases are presented. The experimental study was conducted in the hot-shot high-enthalpy wind tunnel IT-302 of the ITAM SB RAS. The numerical simulation was carried out with the aid of the ANSYS Fluent package using the solution of the unsteady two-dimensional Navier-Stokes equations with the incorporation of the user-created modules and enabling the consideration of the vibrational non-equilibrium of the carbon dioxide molecules within the framework of the model of the two-temperature aerodynamics. It was obtained that an increase in the carbon dioxide concentration in the mixture with air leads to a reduction of the intensity of pressure disturbances on the surface. The efficiency (up to 20 %) of the method of sound absorbing coatings in the vibrationally excited flows of the mixture of the carbon dioxide and air has been shown.

  15. Effectiveness of the mechanical excitation applied to the olive paste: possible improving of the oil yield, in malaxation phase, by vibration systems

    Directory of Open Access Journals (Sweden)

    Tullia Gallina Toschi


    Full Text Available The mechanical vibrations characterized by a frequency lower than 200 Hz could promote the cells breakage and improve the oil extraction process by avoiding, at the same time, the negative effects on the commercial qualitative parameters due to the use of the heating during malaxation. Vibration tests were conducted by means of an electrodynamic shaker in order to find the optimal frequency levels of excitation, able to put in a resonant condition the olive paste. Sinusoidal accelerations at constant acceleration (120 m/s2, in a range between 5 and 200 Hz were explored. The 50 Hz and 80 Hz frequencies were able to put in resonant condition the olive paste. In the vibrated samples at 50 Hz (15 min of treatment, the maximum increment of the extraction efficiency (about 53% in comparison with the control, was observed. Further studies could be conducted in order to assess the synergic effect of the mechanical vibrations and the malaxation on the oil extraction efficiency, with the aim of reducing the time of the whole phase and avoiding changes in the oil quality traits.

  16. Vibrational Spectroscopy of Chemical Species in Silicon and Silicon-Rich Nitride Thin Films

    Directory of Open Access Journals (Sweden)

    Kirill O. Bugaev


    Full Text Available Vibrational properties of hydrogenated silicon-rich nitride (SiN:H of various stoichiometry (0.6≤≤1.3 and hydrogenated amorphous silicon (a-Si:H films were studied using Raman spectroscopy and Fourier transform infrared spectroscopy. Furnace annealing during 5 hours in Ar ambient at 1130∘C and pulse laser annealing were applied to modify the structure of films. Surprisingly, after annealing with such high-thermal budget, according to the FTIR data, the nearly stoichiometric silicon nitride film contains hydrogen in the form of Si–H bonds. From analysis of the FTIR data of the Si–N bond vibrations, one can conclude that silicon nitride is partly crystallized. According to the Raman data a-Si:H films with hydrogen concentration 15% and lower contain mainly Si–H chemical species, and films with hydrogen concentration 30–35% contain mainly Si–H2 chemical species. Nanosecond pulse laser treatments lead to crystallization of the films and its dehydrogenization.

  17. Vibration-rotation alchemy in acetylene (12C2H2), ? at low vibrational excitation: from high resolution spectroscopy to fast intramolecular dynamics (United States)

    Perry, David S.; Miller, Anthony; Amyay, Badr; Fayt, André; Herman, Michel


    The link between energy-resolved spectra and time-resolved dynamics is explored quantitatively for acetylene (12C2H2), ? with up to 8600 cm-1 of vibrational energy. This comparison is based on the extensive and reliable knowledge of the vibration-rotation energy levels and on the model Hamiltonian used to fit them to high precision [B. Amyay, S. Robert, M. Herman, A. Fayt, B. Raghavendra, A. Moudens, J. Thiévin, B. Rowe, and R. Georges, J. Chem. Phys. 131, 114301 (2009)]. Simulated intensity borrowing features in high resolution absorption spectra and predicted survival probabilities in intramolecular vibrational redistribution (IVR) are first investigated for the v 4 + v 5 and v 3 bright states, for J = 2, 30 and 100. The dependence of the results on the rotational quantum number and on the choice of vibrational bright state reflects the interplay of three kinds of off-diagonal resonances: anharmonic, rotational l-type, and Coriolis. The dynamical quantities used to characterize the calculated time-dependent dynamics are the dilution factor φ d, the IVR lifetime τ IVR , and the recurrence time τ rec. For the two bright states v 3 + 2v 4 and 7v 4, the collisionless dynamics for thermally averaged rotational distributions at T = 27, 270 and 500 K were calculated from the available spectroscopic data. For the 7v 4 bright state, an apparent irreversible decay of is found. In all cases, the model Hamiltonian allows a detailed calculation of the energy flow among all of the coupled zeroth-order vibration-rotation states.

  18. Cob(I)alamin: insight into the nature of electronically excited states elucidated via quantum chemical computations and analysis of absorption, CD and MCD data. (United States)

    Kornobis, Karina; Ruud, Kenneth; Kozlowski, Pawel M


    The nature of electronically excited states of the super-reduced form of vitamin B(12) (i.e., cob(I)alamin or B(12s)), a ubiquitous B(12) intermediate, was investigated by performing quantum-chemical calculations within the time-dependent density functional theory (TD-DFT) framework and by establishing their correspondence to experimental data. Using response theory, the electronic absorption (Abs), circular dichroism (CD) and magnetic CD (MCD) spectra of cob(I)alamin were simulated and directly compared with experiment. Several issues have been taken into considerations while performing the TD-DFT calculations, such as strong dependence on the applied exchange-correlation (XC) functional or structural simplification imposed on the cob(I)alamin. In addition, the low-lying transitions were also validated by performing CASSCF/MC-XQDPT2 calculations. By comparing computational results with existing experimental data a new level of understanding of electronic excitations has been established at the molecular level. The present study extends and confirms conclusions reached for other cobalamins. In particular, the better performance of the BP86 functional, rather than hybrid-type, was observed in terms of the excitations associated with both Co d and corrin π localized transitions. In addition, the lowest energy band was associated with multiple metal-to-ligand charge transfer excitations as opposed to the commonly assumed view of a single π → π* transition followed by vibrational progression. Finally, the use of the full cob(I)alamin structure, instead of simplified molecular models, shed new light on the spectral analyses of cobalamin systems and revealed new challenges of this approach related to long-range charge transfer excitations involving side chains.

  19. Photo-vibrational sensing of trace chemicals and explosives by long-distance differential laser Doppler vibrometer (United States)

    Fu, Yu; Liu, Huan; Hu, Qi; Xie, Jiecheng


    Photoacoustic/photothermal spectroscopy is an established technique for trace detection of chemicals and explosives. Normally high-sensitive microphone or PZT sensor is used to detect the signal in photoacoustic cell. In recent years, laser Doppler vibrometer (LDV) is proposed to remote-sense photoacoustic signal on various substrates. It is a highsensitivity sensor with a displacement resolution of laser (QCL) at their absorbance peak. A home-developed differential LDV at 1550nm wavelength is applied to detect the vibration signal at 100m. A differential configuration is applied to minimize the environment factors, such as environment noise and vibration, air turbulence, etc. and increase the detection sensitivity. The photo-vibrational signal of chemicals and explosives on different substrates are detected. The results show the potential of the proposed technique on detection of trace chemicals and explosives at long standoff distance.

  20. High spectral specificity of local chemical components characterization with multichannel shift-excitation Raman spectroscopy (United States)

    Chen, Kun; Wu, Tao; Wei, Haoyun; Wu, Xuejian; Li, Yan


    Raman spectroscopy has emerged as a promising tool for its noninvasive and nondestructive characterization of local chemical structures. However, spectrally overlapping components prevent the specific identification of hyperfine molecular information of different substances, because of limitations in the spectral resolving power. The challenge is to find a way of preserving scattered photons and retrieving hidden/buried Raman signatures to take full advantage of its chemical specificity. Here, we demonstrate a multichannel acquisition framework based on shift-excitation and slit-modulation, followed by mathematical post-processing, which enables a significant improvement in the spectral specificity of Raman characterization. The present technique, termed shift-excitation blind super-resolution Raman spectroscopy (SEBSR), uses multiple degraded spectra to beat the dispersion-loss trade-off and facilitate high-resolution applications. It overcomes a fundamental problem that has previously plagued high-resolution Raman spectroscopy: fine spectral resolution requires large dispersion, which is accompanied by extreme optical loss. Applicability is demonstrated by the perfect recovery of fine structure of the C-Cl bending mode as well as the clear discrimination of different polymorphs of mannitol. Due to its enhanced discrimination capability, this method offers a feasible route at encouraging a broader range of applications in analytical chemistry, materials and biomedicine.

  1. The Role of Symmetric-Stretch Vibration in Asymmetric-Stretch Vibrational Frequency Shift: the Case of 2CH Excitation Infrared Spectra of Acetylene-Hydrogen Van Der Waals Complex (United States)

    Hou, Dan; Ma, Yong-Tao; Zhang, Xiao-Long; Zhai, Yu; Li, Hui


    Direct infrared spectra predictions for van der Waals (vdW) complexes rely on accurate intra-molecular vibrationally excited inter-molecular potential. Due to computational cost increasing with number of freedom, constructing an effective reduced-dimension potential energy surface, which only includes direct relevant intra- molecular modes, is the most feasible way and widely used in the recent potential studies. However, because of strong intra-molecular vibrational coupling, some indirect relevant modes are also play important roles in simulating infrared spectra of vdW complexes. The questions are how many intra-molecular modes are needed, and which modes are most important in determining the effective potential and direct infrared spectra simulations. Here, we explore these issues using a simple, flexible and efficient vibration-averaged approach, and apply the method to vdW complex C_2H_2-H_2. With initial examination of the intra-molecular vibrational coupling, an effective seven-dimensional ab initio potential energy surface(PES) for C_2H_2-H_2, which explicitly takes into account the Q_1,Q_2 symmetric-stretch and Q_3 asymmetric-stretch normal modes of the C_2H_2 monomer, has been generated. Analytic four-dimensional PESs are obtained by least-squares fitting vibrationally averaged interaction energies for νb{3}(C_2H_2)=0 and 1 to the Morse/long-range(MLR) potential function form. We provide the first prediction of the infrared spectra and band origin shifts for C_2H_2-H_2 dimer. We particularly examine the dependence of the symmetric-stretch normal mode on asymmetric-stretch frequency shift for the complex.

  2. Symposium on Flow-Induced Vibrations Held in New Orleans, Louisiana on 9-14 December 1984. Volume 1. Excitation and Vibration of Bluff Bodies in Cross Flow (United States)


    goes back to the time of Leonardo da Vinci , and even to the first mention in anticuity of the wind-induced vibration and sound of the Aeolian harp...Cylinder material Investigator( s ) A Flexible Water PVC King (1977T - *cantilever PVC Aluminum Stainle3s steel 0 Pivoted Water Brass Vickery and of flexible, cylindrical marine structures by Griffin (41 in a study of OTEC cold water pipe vibra- tions. Measurements of the drag coefficient

  3. Torsional excitation in the 2CH vibrational overtone of the C2H2-CO2 and C2H2-N2O van der Waals complexes (United States)

    Lauzin, C.; Didriche, K.; Földes, T.; Herman, M.


    Infrared spectra of the weakly-bound C2H2-CO2 and C2H2-N2O complexes in the region of the 2CH acetylene overtone band (∼1.52 µm) were recorded using CW-cavity ring down spectroscopy in a continuous supersonic expansion. A new, c-type combination band is observed in each case. The rotational analysis of low J, K lines is performed and rotational constants are obtained. The band origins are 40.491(2) and 40.778(2) cm-1 higher in energy than the 2CH excitation bands for C2H2-CO2 and C2H2-N2O, respectively. The combination band is assigned in each case as involving intermolecular torsional excitation combined to 2CH. The values of the torsional vibrational frequency and of the xCH/torsion anharmonicity constant are briefly discussed.

  4. Study of polymorphism in imatinib mesylate: A quantum chemical approach using electronic and vibrational spectra (United States)

    Srivastava, Anubha; Joshi, B. D.; Tandon, Poonam; Ayala, A. P.; Bansal, A. K.; Grillo, Damián


    Imatinib mesylate, 4-(4-methyl-piperazin-1-ylmethyl)-N-u[4-methyl-3-(4-pyridin-3-yl)pyrimidine-2-ylamino)phenyl]benzamide methanesulfonate is a therapeutic drug that is approved for the treatment of chronic myelogeneous leukemia (CML) and gastrointestinal stromal tumors (GIST). It is known that imatinib mesylate exists in two polymorphic forms α and β. However, β-form is more stable than the α-form. In this work, we present a detailed vibrational spectroscopic investigation of β-form by using FT-IR and FT-Raman spectra. These data are supported by quantum mechanical calculations using DFT employing 6-311G(d,p) basis set, which allow us to characterize completely the vibrational spectra of this compound. The FT-IR spectrum of α-form has also been discussed. The importance of hydrogen-bond formation in the molecular packing arrangements of both forms has been examined with the vibrational shifts observed due to polymorphic changes. The red shift of the NH stretching bands in the infrared spectrum from the computed wavenumber indicates the weakening of the NH bond. The UV-vis spectroscopic studies along with the HOMO-LUMO analysis of both polymorphs (α and β) were performed and their chemical activity has been discussed. The TD-DFT method was used to calculate the electronic absorption spectra in the gas phase as well as in the solvent environment using IEF-PCM model and 6-31G basis set. Finally, the results obtained complements to the experimental findings.

  5. Single crystal XRD, vibrational and quantum chemical calculation of pharmaceutical drug paracetamol: A new synthesis form. (United States)

    Anitha, R; Gunasekaran, M; Kumar, S Suresh; Athimoolam, S; Sridhar, B


    The common house hold pharmaceutical drug, paracetamol (PAR), has been synthesized from 4-chloroaniline as a first ever report. After the synthesis, good quality single crystals were obtained for slow evaporation technique under the room temperature. The crystal and molecular structures were re-determined by the single crystal X-ray diffraction. The vibrational spectral measurements were carried out using FT-IR and FT-Raman spectroscopy in the range of 4000-400 cm(-1). The single crystal X-ray studies shows that the drug crystallized in the monoclinic system polymorph (Form-I). The crystal packing is dominated by N-H⋯O and O-H⋯O classical hydrogen bonds. The ac diagonal of the unit cell features two chain C(7) and C(9) motifs running in the opposite directions. These two chain motifs are cross-linked to each other to form a ring R4(4)(22) motif and a chain C2(2)(6) motif which is running along the a-axis of the unit cell. Along with the classical hydrogen bonds, the methyl group forms a weak C-H⋯O interactions in the crystal packing. It offers the support for molecular assembly especially in the hydrophilic regions. Further, the strength of the hydrogen bonds are studied the shifting of vibrational bands. Geometrical optimizations of the drug molecule were done by the Density Functional Theory (DFT) using the B3LYP function and Hartree-Fock (HF) level with 6-311++G(d,p) basis set. The optimized molecular geometry and computed vibrational spectra are compared with experimental results which show significant agreement. The factor group analysis of the molecule was carried out by the various molecular symmetry, site and factor group species using the standard correlation method. The Natural Bond Orbital (NBO) analysis was carried out to interpret hyperconjugative interaction and intramolecular charge transfer (ICT). The chemical softness, chemical hardness, electro-negativity, chemical potential and electrophilicity index of the molecule were found out first

  6. Vibrational spectroscopic, molecular docking and quantum chemical studies on 6-aminonicotinamide (United States)

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


    The most stable molecular structure of 6-aminonicotinamide (ANA) molecule was predicted by conformational analysis and vibrational spectral analysis was carried out by experimental and theoretical methods. The calculated and experimentally observed vibrational frequencies were assigned and compared. The π→π* electronic transition of the molecule was predicted by theoretically calculated ultraviolet-visible spectra in gas and liquid phase and further validated experimentally using ethanol as a solvent. Frontier molecular orbitals analysis was carried out to probe the reactive nature of the ANA molecule and further the site selectivity to specific chemical reactions were effectively analyzed by Fukui function calculation. The molecular electrostatic potential surface was simulated to confirm the reactive sites of the molecule. The natural bond orbital analysis was also performed to understand the intra molecular interactions, which confirms the bioactivity of the ANA molecule. Neuroprotective nature of the ANA molecule was analyzed by molecular docking analysis and the ANA molecule was identified as a good inhibitor against Alzheimer's disease.

  7. Spectroscopic (vibrational, NMR and UV-vis.) and quantum chemical investigations on 4-hexyloxy-3-methoxybenzaldehyde. (United States)

    Abbas, Ashgar; Gökce, Halil; Bahçeli, Semiha


    In this study, the 4-hexyloxy-3-methoxybenzaldehyde compound as one of the derivatives of vanillin which is a well known flavoring agent, C14H20O3, has been investigated by experimentally and extensively utilizing density functional theory (DFT) at the B3LYP/6-311++G(d,p) level. In this context, the optimized geometry, vibrational frequencies, (1)H and (13)C NMR chemical shifts, UV-vis. (in gas phase and in methanol solvent) spectra, HOMO-LUMO analysis, molecular electrostatic potential (MEP), thermodynamic parameters and atomic charges of 4-hexyloxy-3-methoxybenzaldehyde have been calculated. In addition, theoretically predicted IR, Raman and UV-vis. (in gas phase and in methanol solvent) spectra of the mentioned molecule have been constructed. The results calculated were compared with the experimental data. Copyright © 2015 Elsevier B.V. All rights reserved.

  8. Electronic signatures of large amplitude motions: dipole moments of vibrationally excited local-bend and local-stretch states of S0 acetylene. (United States)

    Wong, Bryan M; Steeves, Adam H; Field, Robert W


    A one-dimensional local bend model is used to describe the variation of electronic properties of acetylene in vibrational levels that embody large amplitude local motions on the S0 potential energy surface. Calculations performed at the CCSD(T) and MR-AQCC levels of theory predict an approximately linear dependence of the dipole moment on the number of quanta in either the local bending or local stretching excitation. In the local mode limit, one quantum of stretching excitation in one CH bond leads to an increase of 0.025 D in the dipole moment, and one quantum of bending vibration in the CCH angle leads to an increase of 0.068 D. The use of a one-dimensional model for the local bend is justified by comparison to the well-established polyad model which reveals a decoupling of the large amplitude bending from other degrees of freedom in the range of Nbend = 14-22. We find that the same one-dimensional large amplitude bending motion emerges from two profoundly different representations, a one-dimensional cut through an ab initio, seven-dimensional Hamiltonian and the three-dimensional (l = 0) pure-bending experimentally parametrized spectroscopic Hamiltonian.

  9. Rotational Dependence of Intramolecular Dynamics in Acetylene at Low Vibrational Excitation as Deduced from High Resolution Spectroscopy (United States)

    Perry, David S.; Miller, Anthony; Amyay, B.; Fayt, A.; Herman, M.


    The link between energy-resolved spectra and time-resolved dynamics is explored quantitatively for acetylene (12C2H2), X1Σg+ with up to 8,600 wn of vibrational energy. This comparison is based on the extensive knowledge of the vibration-rotation energy levels and on the model Hamiltonian used to fit them to high precision. Simulated intensity borrowing features in high resolution absorption spectra and predicted survival probabilities for intramolecular vibrational redistribution (IVR) are first investigated for the ν4+ν5 and ν3 bright states, for J = 2, 30 and 100. The dependence of the results on the rotational quantum number and on the choice of vibrational bright state reflects the interplay of three kinds of off-diagonal resonances: anharmonic, rotational l-type, and Coriolis. The dynamical quantities used to characterize the calculated time-dependent dynamics are the dilution factor φd, the IVR lifetime τIVR, and the recurrence time τrec. For the two bright states ν3+2ν4 and 7ν4, the collisionless dynamics for thermally averaged rotational distributions at T = 27, 270 and 500 K were calculated from the available spectroscopic data. For the 7ν4 bright state, an apparent irreversible decay of is found. In all cases, the model Hamiltonian allows a detailed calculation of the energy flow among all of the coupled zeroth-order vibration-rotation states. B. Amyay, S. Robert, M. Herman, A. Fayt, B. Raghavendra, A. Moudens, J. Thiévin, B. Rowe, and R. Georges, J. Chem. Phys., 131, 114301 (2009).

  10. Fiber pigtailed thin wall capillary coupler for excitation of microsphere WGM resonator in chemical sensing (United States)

    Wang, Hanzheng; Lan, Xinwei; Huang, Jie; Yuan, Lei; Xiao, Hai


    Optical microresonators have been proven as an effective means for sensitive chemical sensors development. The changes in refractive index near the resonator surface lead to the effective refractive index change and thus a shift at certain resonance wavelength. The high quality (Q) whispering gallery modes (WGMs) contributed by the rotationally symmetric structures will interact with the local circumstances through the evanescent field. The high sensitivity in detection was achieved by the long photon lifetime of the high-Q resonator (thus the long light-environment interaction path). In this paper, we present our recent research on using fiber pigtailed capillary coupler for WGM resonator excitation and its sensing applications. Capillary tube with wall thickness of several microns was used as the waveguide. The PMMA microsphere and porous glass microsphere (PGM) were integrated with the etched capillary tube for different sensing purposes. The Q-factors and free spectrum ranges (FSR) of different types of microspheres were measured by coupling light into the microsphere using novel fiber pigtailed capillary coupler. Chemical vapor at different concentrations were tested using PGM microresonator. This alignment free structure provides a new sensing probe based on WGM resonator concept.

  11. Vinylphosphine-borane: synthesis, gas phase infrared spectroscopy, and quantum chemical vibrational calculations. (United States)

    Khater, Brahim; Guillemin, Jean-Claude; Benidar, Abdessamad; Bégué, Didier; Pouchan, Claude


    Both experimental and theoretical investigations are reported on the infrared spectrum of vinylphosphine-borane (CH(2)=CHPH(2) x BH(3)), a donor-acceptor complex. The gas phase infrared spectra (3500-600 cm(-1)) have been recorded at 0.5 cm(-1) resolution. This first primary alpha,beta-unsaturated phosphine-borane synthesized up to now is kinetically very unstable in the gas phase and decomposes rapidly into two fragments: the free vinylphosphine CH(2)=CHPH(2) and the monoborane BH(3) which dimerizes to form the more stable diborane B(2)H(6). Spectra of free CH(2)=CHPH(2) and B(2)H(6) compounds were also recorded to assign some vibration modes of the complex in very dense spectral regions. The analysis was completed by carrying out quantum mechanical calculations by density functional theory method at the B3LYP/6-31+G(**) level. Anharmonic frequencies and infrared intensities of the two predicted gauche and syn conformers of the vinylphosphine-borane complex were calculated in the 3500-100 cm(-1) region with the use of a variational approach, implemented in the P_ANHAR_V1.2 code. Because of the relatively weak interaction between the vinylphosphine and the monoborane, the vibrations of the complex can easily be subdivided into modes localized in the CH(2)=CHPH(2) and BH(3) moieties and into "intermolecular" modes. Localized modes are unambiguously correlated with the modes of the isolated monomers. Therefore, they are described in terms of the monomer vibrations, and the complexation shifts are defined as Delta nu = nu(complex) - nu(monomer) to make the effect of the complexation precise on each localized mode. In this objective, anharmonic frequencies and infrared intensities of the BH(3) monomer and the stable gauche and syn conformers of the free vinylphosphine were obtained at the same level of theory. In the gas phase, only the syn form of the complex was observed and assigned. All theoretically predicted frequencies and complexation shifts in magnitude and

  12. Low-frequency vibrational excitations in the amorphous and crystalline states of triphenyl phosphite: A neutron and Raman scattering investigation (United States)

    Hédoux, Alain; Derollez, Patrick; Guinet, Yannick; Dianoux, Albert José; Descamps, Marc


    The vibrational density of states in the triphenyl phosphite, measured by inelastic neutron scattering, were obtained during isothermal aging at Ta=210, 213, and 216 K. The low-frequency ωn behavior of the vibrational density of states was observed to be time dependent. This is suggestive of an abortive crystallization process because the ω exponent has not reached the characteristic value of the crystalline state (n=2) at the end of the transformation. The confrontation of inelastic neutron scattering and Raman data in the low-frequency range reveals interesting information about the structural organization in the liquid, the glass, the undercooled liquid, and the glacial state, through the observation of the boson peak.

  13. A Group Theoretical and Quantum Chemical Study of Electronic Absorption and Fluorescence, Vibrational Spectra, and Conformations of Trimethine Cyanine Dye Molecules

    Directory of Open Access Journals (Sweden)

    Vita Solomko


    Full Text Available The energetic structures and conformations of trimethine cyanine dye molecules were investigated. For research, group theoretical and quantum chemical calculation methods were used. The theoretical group analysis of electronic and vibrational structure of molecules was carried out. Also, the energetic structures and conformations of the molecule of this dye were studied. Research shows that the investigated molecule may reside in three different conformational states, one of which is highly symmetric (symmetry C2v and the other two with low symmetry. The third conformer is characterized by lowering of binding energy of the electronic system by 0.23 eV, and the long-wavelength absorption band is shifted to lower energies. Also the group theoretical analysis of the trimethine cyanine molecule had allowed systematizing the vibrational and electronic quantum transitions and identifying the bands in the absorption spectra. It is shown that the excitation of the molecule in S1-state causes trans-cis-isomerization. The presence of the barrier of ~0.1 eV allows the fluorescence process to compete with isomerization process, but isomerization causes a decrease in the fluorescence quantum yield of the dye.

  14. Numerical Investigation on Wheel-Rail Dynamic Vibration Excited by Rail Spalling in High-Speed Railway


    Kaiyun Wang; Wanming Zhai; Kaikai Lv; Zaigang Chen


    Spalling in contact surface of rail is a typical form of rolling contact fatigue, which is a difficult problem to solve in railway. Once the spalling occurs in the rail, the wheel-rail dynamic interaction will become more severe. The wheel-rail dynamic interaction is investigated based on the theory of vehicle-track coupled dynamics in this paper, where the excitation modes of the rail spalling failure are taken into consideration for high-speed wheel-rail system. A modified excitation model ...

  15. Flow-induced gate vibrations : Prevention of sef-excitation computation of dynamic gate behaviour and the use of models

    NARCIS (Netherlands)

    Kolkman, P.A.


    The objective of this study is to develop design criteria for the dynamic behaviour of gates and valves. To this end, a resume of existing theories is given as well as an extended analysis of the added water mass, hydrodynamic rigidity and damping (also negative damping or self-excitation) and

  16. Exciting polycyclic aromatic hydrocarbon vibrations : infrared absorption spectroscopy of astrophysically relevant jet-cooled neutral and cationic polycyclic aromatic hydrocarbons

    NARCIS (Netherlands)

    Piest, Johann Arend


    Unidentified InfraRed emission bands (uirs) have intrigued astronomers ever since their discovery in the early 1970s. Their observation in the spectra of a rich variety of celestial objects suggests simple excitation mechanisms together with an ubiquitous presence of their carriers in the

  17. The high overtone and combination levels of SF6 revisited at Doppler-limited resolution: A global effective rovibrational model for highly excited vibrational states (United States)

    Faye, M.; Boudon, V.; Loëte, M.; Roy, P.; Manceron, L.


    Sulfur hexafluoride is an important prototypal molecule for modeling highly excited vibrational energy flow and multi quanta absorption processes in hexafluoride molecules of technological importance. It is also a strong greenhouse gas of anthropogenic origin. This heavy species, however, features many hot bands at room temperature (at which only 30% of the molecules lie in the ground vibrational state), especially those originating from the lowest, v6=1 vibrational state. Using a cryogenic long path cell with variable optical path length and temperatures regulated between 120 and 163 K, coupled to Synchrotron Radiation and a high resolution interferometer, Doppler-limited spectra of the 2ν1 +ν3 , ν1 +ν2 +ν3 , ν1 +ν3 , ν2 +ν3 , 3ν3, ν2 + 3ν3 and ν1 + 3ν3 from 2000 to 4000 cm-1 near-infrared region has been recorded. Low temperature was used to limit the presence of hot bands. The spectrum has been analyzed thanks to the XTDS software package. Combining with previously observed weak difference bands in the far infrared region involving the v1, v2, v3=1 states, we are thus able to use the tensorial model to build a global fit of spectroscopic parameters for v1=1,2, v2=1, v3=1,2,3. The model constitutes a consistent set of molecular parameters and enable spectral rovibrational simulation for all multi-quanta transitions involving v1, v2 and v3 up to v1-3 = 3 . Tests simulation on rovibrational transitions not yet rovibrationally assigned are presented and compared to new experimental data.

  18. Time-dependent formulation of the two-dimensional model of resonant electron collisions with diatomic molecules and interpretation of the vibrational excitation cross sections (United States)

    VáÅa, Martin; Houfek, Karel


    A two-dimensional model of the resonant electron-molecule collision processes with one nuclear and one electronic degree of freedom introduced by K. Houfek, T. N. Rescigno, and C. W. McCurdy [Phys. Rev. A 73, 032721 (2006), 10.1103/PhysRevA.73.032721] is reformulated within the time-dependent framework and solved numerically using the finite-element method with the discrete variable representation basis, the exterior complex scaling method, and the generalized Crank-Nicolson method. On this model we illustrate how the time-dependent calculations can provide deep insight into the origin of oscillatory structures in the vibrational excitation cross sections if one evaluates the cross sections not only at sufficiently large time to obtain the final cross sections, but also at several characteristic times which are given by the evolution of the system. It is shown that all details of these structures, especially asymmetrical peaks, can be understood as quantum interference of several experimentally indistinguishable processes separated in time due to a resonant capture of the electron and the subsequent vibrational motion of the negative molecular ion. Numerical results are presented for the N2-like, NO-like, and F2-like models and compared with ones obtained within the time-independent approach and within the local complex potential approximation.

  19. Quantum chemical and experimental studies on the structure and vibrational spectra of an alkaloid-Corlumine (United States)

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


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

  20. Vibrational excitations in the paired phases of a two-dimensional electron crystal in a perpendicular magnetic field

    Energy Technology Data Exchange (ETDEWEB)

    Asgari, R.; Polini, M.; Carnevale, V.; Tosi, M.P


    We evaluate the elementary excitations of both spin-singlet and spin-triplet paired crystalline phases of a two-dimensional system of electrons in a perpendicular magnetic field. We use the harmonic Hamiltonian derived from a truncation of the intercell interactions at dipolar terms and treat it within a circular-cell approximation. At this level the excitations are of two types, i.e. a discrete spectrum of localized vibrorotational modes and a continuum of dispersive magneto-oscillations. The eigenfunctions and eigenfrequencies of the intracell dynamics depend on a single parameter, which contains the electron density and the magnetic length, and are exhibited as functions of this parameter for various sets of values of the radial and angular-momentum quantum numbers. The propagating excitations describe collective oscillations of the centre of mass of the electron pairs and derive, as in the usual unpaired crystal phase, from the magnetic-field-induced shifts of plasmons and transverse phonons of the crystal in zero field. Several illustrations of their dispersion curves are given. Possible extensions of the theory to include anharmonicity and higher intercell couplings are briefly discussed.

  1. Determination of excitation temperature and vibrational temperature of the N{sub 2}(C {sup 3}{pi}{sub u}, {nu}') state in Ne-N{sub 2} RF discharges

    Energy Technology Data Exchange (ETDEWEB)

    Rehman, N U; Naveed, M A; Zakaullah, M [Department of Physics, Quaid-i-Azam University, 45320 Islamabad (Pakistan); Khan, F U [Department of Physics, Gomal University D.I. Khan (Pakistan)


    Optical emission spectroscopy is used to investigate the effect of neon mixing on the excitation and vibrational temperatures of the second positive system in nitrogen plasma generated by a 13.56 MHz RF generator. The excitation temperature is determined from Ne I line intensities, using Boltzmann's plot. The overpopulation of the levels of the N{sub 2} (C {sup 3}{pi}{sub u}, {nu}') states with neon mixing are monitored by measuring the emission intensities of the second positive system of nitrogen molecules. The vibrational temperature is calculated for the sequence {delta}{nu} = -2, with the assumption that it follows Boltzmann's distribution. But due to overpopulation of levels, e.g. 1, 4, a linearization process was employed for such distributions allowing us to calculate the vibrational temperature of the N{sub 2} (C {sup 3}{pi}{sub u}, {nu}') state. It is found that the excitation temperature as well as the vibrational temperature of the second positive system can be raised significantly by mixing neon with nitrogen plasma. It is also found that the vibrational temperature increases with power and pressure up to 0.5 mbar.

  2. Vibrational energy transport in acetylbenzonitrile described by an ab initio-based quantum tier model (United States)

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


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

  3. Analysis of mechanical vibrations in large vertical pumps: two cases of natural frequency excitations; Analisis de vibraciones mecanicas en grandes bombas verticales: dos casos de excitacion de frecuencias naturales

    Energy Technology Data Exchange (ETDEWEB)

    Ercoli, L.; La Malfa, S. [Consejo Nacional de Investigaciones Cientificas y Tecnicas (CONICET), Bahia Blanca (Argentina). Inst. de Mecanica Aplicada]|[Universidad Tecnologica Nacional (Argentina). Grupo Analisis de Sistemas Mecanicos


    This study presents experimental dynamic analysis of two big vertical pumps induced to vibrate due to the excitation of natural frequencies of the structural systems: pump-mounting. It is demonstrated that a proper diagnostic of the working condition avoids unecessary and time-consuming equipment stops, with the consequent saving in the production costs. (author)

  4. Picosecond excite-and-probe absorption measurement of the intra-2E(g)E(3/2)-state vibrational relaxation time in Ti(3+):Al2O3 (United States)

    Gayen, S. K.; Wang, W. B.; Petricevic, V.; Yoo, K. M.; Alfano, R. R.


    The Ti(3+)-doped Al2O3 has been recently demonstrated to be a tunable solid-state laser system with Ti(3+) as the laser-active ion. In this paper, the kinetics of vibrational transitions in the 2E(g)E(3/2) electronic state of Ti(3+):Al2O3a (crucial for characterizing new host materials for the Ti ion) was investigated. A 527-nm 5-ps pulse was used to excite a band of higher vibrational levels of the 2E(g)E(3/2) state, and the subsequent growth of population in the zero vibrational level and lower vibrational levels was monitored by a 3.9-micron picosecond probe pulse. The time evolution curve in the excited 2E(g)E(3/2) state at room temperature was found to be characterized by a sharp rise followed by a long decay, the long lifetime decay reflecting the depopulation of the zero and the lower vibrational levels of the 2E(g)E(3/2) state via radiative transitions. An upper limit of 3.5 ps was estimated for intra-2E(g)E(3/2)-state vibrational relaxation time.

  5. Unusual chemical bonding in the beryllium dimer and its twelve vibrational levels (United States)

    Mitin, A. V.


    The ab initio calculations have shown that the atoms in the beryllium dimer are covalently bound at the low-lying vibrational energy levels with ν = 0-4, while at the higher levels with ν = 5-11 the atoms are bonded by the van der Waals forces near the right turning points. The developed ab initio modified EMO potential function, in distinction with the original EMO function, which was used for a description of the experimental vibrational levels, not only has the correct dissociation energy, but also describes all twelve vibrational energy levels with a smaller RMS error of less than 0.4 cm-1.

  6. Experimental verification of the asymtotic modal analysis method as applied to a rectangular acoustic cavity excited by structural vibration (United States)

    Peretti, L. F.; Dowell, E. H.


    An experiment was performed on a rigid wall rectangular acoustic cavity driven by a flexible plate mounted in a quarter of one end wall and excited by white noise. The experiment was designed so that the assumptions of Asymptotic Modal Analysis (AMA) were satisfied for certain bandwidths and center frequencies. Measurements of sound pressure levels at points along the boundaries and incrementally into tbe interior were taken. These were compared with the theoretical results predicted with AMA, and found to be in good agreement, particularly for moderate (1/3 octave) bandwidths and sufficiently high center frequencies. Sound pressure level measurements were also taken well into the cavity interior at various points along the 5 totally rigid walls. The AMA theory, including boundary intensification effects, was shown to be accurate provided the assumption of large number of acoustic modes is satisfied, and variables such as power spectra of the wall acceleration, frequency, and damping are slowly varying in the frequency of bandwidth.

  7. An Analysis of the Torsion-Rotation-Vibration Rotational Spectrum of the Lowest In-Plane Bend and First Excited Torsional State of the C(3V) Internal Rotor C2H5CN (United States)

    Pearson, J. C.; Pickett, Herbert M.; Sastry, K. V. L. N.


    C2H5CN (Propionitrile or ethyl cyanide) is a well known interstellar species abundantly observed in hot cores during the onset of star formation. The onset of star formation generally results in elevated temperature, which thermally populates may low lying vibrational states such as the 206/cm in-plane bend and the 212/cm first excited torsional state in C2H5CN. Unfortunately, these two states are strongly coupled through a complex series of torsion-vibration-rotation interactions, which dominate the spectrum. In order to understand the details of these interactions and develop models capable of predicting unmeasured transitions for astronomical observations in C2H5CN and similar molecules, several thousand rotational transitions in the lowest excited in-plane bend and first excited torsional state have been recorded, assigned and analyzed. The analysis reveals very strong a- and b-type Coriolis interactions and a number of other smaller interactions and has a number of important implications for other C3V torsion-rotation-vibration systems. The relative importance and the physical origins of the coupling among the rotational, vibrational and torsional motions will be presented along with a full spectroscopic analysis and supporting astronomical observations.

  8. Different Types of Vibrations Interacting with Electronic Excitations in Phycoerythrin 545 and Fenna-Matthews-Olson Antenna Systems. (United States)

    Aghtar, Mortaza; Strümpfer, Johan; Olbrich, Carsten; Schulten, Klaus; Kleinekathöfer, Ulrich


    The interest in the phycoerythrin 545 (PE545) photosynthetic antenna system of marine algae and the Fenna-Matthews-Olson (FMO) complex of green sulfur bacteria has drastically increased since long-lived quantum coherences were reported for these complexes. For the PE545 complex, this phenomenon is clearly visible even at ambient temperatures, while for the FMO system it is more prominent at lower temperatures. The key to elucidate the role of the environment in these long-lived quantum effects is the spectral density. Here, we employ molecular dynamics simulations combined with quantum chemistry calculations to study the coupling between the biological environment and the vertical excitation energies of the bilin pigment molecules in PE545 and compare them to prior calculations on the FMO complex. It is found that the overall strength of the resulting spectral densities for the PE545 system is similar to the experiment-based counterpart but also to those in the FMO complex. Molecular analysis, however, reveals that the origin for the spectral densities in the low frequency range, which is most important for excitonic transitions, is entirely different. In the case of FMO, this part of the spectral density is due to environmental fluctuations, while, in case of PE545, it is essentially only due to internal modes of the bilin molecules. This finding sheds new light on possible explanations of the long-lived quantum coherences and that the reasons might actually be different in dissimilar systems.

  9. A mixed quantum-classical molecular dynamics study of anti-tetrol and syn-tetrol dissolved in liquid chloroform II: infrared emission spectra, vibrational excited-state lifetimes, and nonequilibrium hydrogen-bond dynamics. (United States)

    Kwac, Kijeong; Geva, Eitan


    The effect of vibrational excitation and relaxation of the hydroxyl stretch on the hydrogen-bond structure and dynamics of stereoselectively synthesized syn-tetrol and anti-tetrol dissolved in deuterated chloroform are investigated via a mixed quantum-classical molecular dynamics simulation. Emphasis is placed on the changes in hydrogen-bond structure upon photoexcitation and the nonequilibrium hydrogen-bond dynamics that follows the subsequent relaxation from the excited to the ground vibrational state. The propensity to form hydrogen bonds is shown to increase upon photoexcitation of the hydroxyl stretch, thereby leading to a sizable red-shift of the infrared emission spectra relative to the corresponding absorption spectra. The vibrational excited state lifetimes are calculated within the framework of Fermi's golden rule and the harmonic-Schofield quantum correction factor, and found to be sensitive reporters of the underlying hydrogen-bond structure. The energy released during the relaxation from the excited to the ground state is shown to break hydrogen bonds involving the relaxing hydroxyl. The spectral signature of this nonequilibrium relaxation process is analyzed in detail.

  10. A novel bending fatigue test device based on self-excited vibration principle and its application to superelastic Nitinol microwire study (United States)

    Leng, Jiaming; Yan, Xiaojun; Zhang, Xiaoyong; Qi, Mingjing; Liu, Zhiwei; Huang, Dawei


    Most Nitinol-alloy-based biomedical devices are usually manufactured from straight drawn microwires or microbeams. Fatigue due to cyclic bending is interpreted as the primary failure mechanism in these devices. However, the bending fatigue performance of a Nitinol microwire is rarely studied because of the lack of test devices. Therefore, we firstly establish a bending fatigue test device based on the self-excited vibration principle. Then, we further improve and experimentally verify the device in three aspects to enlarge the strain amplitude: electrode distance optimization, electrode placement angle optimization and local stiffness enhancement. Based on these improvements, the strain amplitude is increased to 6%, successfully meeting the requirements of Nitinol microwire bending fatigue tests. Using the improved test device, a group of superelastic Nitinol (55.8% Ni-44.2% Ti) microwires with a diameter of 50.8 μm are tested. The test results show that the fatigue strain limit for the chosen life (1 × 106 cycles) is around 1.9%, and the inflexion appears at a strain amplitude of 2.3%. SEM observation shows the typical features of low-cycle and high-cycle fatigue on the fracture surfaces.

  11. To Avoid Chasing Incorrect Chemical Structures of Chiral Compounds: Raman Optical Activity and Vibrational Circular Dichroism Spectroscopies. (United States)

    Polavarapu, Prasad L; Covington, Cody L; Raghavan, Vijay


    A chemical structure (CS) identifies the connectivities between atoms, and the nature of those connections, for a given elemental composition. For chiral molecules, in addition to the identification of CS, the identification of the correct absolute configuration (AC) is also needed. Several chiral natural products are known whose CSs were initially misidentified and later corrected, and these errors were often discovered during the total synthesis of natural products. In this work, we present a new and convenient approach that can be used with Raman optical activity (ROA) and vibrational circular dichroism (VCD) spectroscopies, to distinguish between the correct and incorrect CSs of chiral compounds. This approach involves analyzing the spectral similarity overlap between experimental spectra and those predicted with advanced quantum chemical theories. Significant labor needed for establishing the correct CSs via chemical syntheses of chiral natural products can thus be avoided. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Modeling study of vibrational photochemical isotope enrichment. [HBr + Cl/sub 2/; HCl + Br/sub 2/

    Energy Technology Data Exchange (ETDEWEB)

    Badcock, C.C.; Hwang, W.C.; Kalsch, J.F.


    Chemical kinetic modeling studies of vibrational-photochemical isotope enrichment have been performed on two systems: Model (I), H/sup 79/Br(H/sup 81/Br) + Cl/sub 2/ and, Model (II), H/sup 37/Cl(H/sup 35/Cl) + Br. Pulsed laser excitation was modeled to the first excited vibrational level of H/sup 79/Br in Model I and the first and second excited vibrational levels of both HCl isotopes in Model II. These are prototype systems of exoergic (Model I) and endoergic (Model II) reactions. The effects on enrichment of varying the external parameters (pressure, laser intensity) and the internal parameters (rate constants for V-V exchange and excited-state reactions) were examined. Studies of these prototype systems indicate that a favorable reaction for enrichment, with isotopically-specific excitation and a significantly accelerated vibrationally-excited-state reaction should have the following properties: the reaction from v = 0 should be only moderately exoergic, and the most favorable coreactant should be a polyatomic species, such as alkyl radical. Direct excitation of the reacting vibrational level is at least an order of magnitude more favorable for enrichment than is population by energy transfer. Enrichment of the minor isotope by these processes is more effective than is major isotope enrichment. Within limits, increased laser intensity is beneficial. However, for sequential excitation of a second vibrational level, major isotope enrichment can be diminished by high populations of the first vibrational level.

  13. Laser enhanced chemical reactions (United States)

    Included is the discussion of infrared diode lasers used to study time dependent dynamic events. Also, hot atom excitation of vibrational states of polyatomic molecules, bimolecular quenching and reactions of O(sup 1)D, bimolecular reaction studies of the OH + CO yields H + CO2 system, and the chemical dynamics of the reaction between chlorine atoms and deuterated cyclohexane are covered briefly.

  14. Study of molecular structure, anharmonic vibrational dynamic and electronic properties of sulindac using spectroscopic techniques integrated with quantum chemical calculations (United States)

    Faizan, Mohd; Alam, Mohammad Jane; Ahmad, Shabbir


    In the present investigation, spectroscopic techniques (FTIR, FT-Raman and UV-Vis) and quantum chemical calculations are employed for exploring vibrational and electronic spectra of sulindac compound. The calculations are performed on most stable conformer of the sulindac molecule using density functional theory (DFT). Anharmonic corrections are made to frequencies using vibrational second-order perturbation theory (VPT2). The effect of intermolecular interactions on the vibrational dynamics has been analyzed using dimeric structure of sulindac molecule. Hirshfeld surface analysis and 2D fingerprint plots are utilized to investigate the nature of interaction present in the crystal system. To account for electronic spectra in different solvents, an integral equation formalism of polarizable continuum model (IEFPCM) at TD-DFT/B3LYP/6-31G(d,p) level of theory has been employed. An excellent agreement between the theoretical and experimental data over the entire spectral region is observed. In addition, natural bond orbital (NBO) analysis, frontier molecular orbitals, nonlinear optical properties (NLO) and molecular electrostatic potential (MEP) analysis are also reported.

  15. Static diode pumped alkali lasers: Model calculations of the effects of heating, ionization, high electronic excitation and chemical reactions (United States)

    Barmashenko, B. D.; Rosenwaks, S.; Heaven, M. C.


    The effects of heating, ionization, high electronic excitation and chemical reactions on the operation of diode pumped alkali lasers (DPALs) with a static, non-flowing gain medium are calculated using a semi-analytical model. Unlike other models, assuming a three-level scheme of the laser and neglecting influence of the temperature on the lasing power, it takes into account the temperature rise and losses of neutral alkali atoms due to ionization and chemical reactions, resulting in decrease of the pump absorption and slope efficiency. Good agreement with measurements in a static DPAL [B.V. Zhdanov, J. Sell, R.J. Knize, Electron. Lett. 44 (2008) 582] is obtained. It is found that the ionization processes have a small effect on the laser operation, whereas the chemical reactions of alkali atoms with hydrocarbons strongly affect the lasing power.

  16. Chemical Excitation and Inactivation in Photoreceptors of the Fly Mutants trp and nss

    NARCIS (Netherlands)

    Suss, E.; Barash, S.; Stavenga, D.G.; Stieve, H.; Selinger, Z.; Minke, B.


    The Drosophila and Lucilia photoreceptor mutants, trp and nss, respond like wild-type flies to a short pulse of intense light or prolonged dim light; however, upon continuous intense illumination, the trp and nss mutants are unable to maintain persistent excitation. This defect manifests itself by a

  17. Amplifying vibrational circular dichroism by manipulation of the electronic manifold. (United States)

    Domingos, Sérgio R; Panman, Matthijs R; Bakker, Bert H; Hartl, Frantisek; Buma, Wybren J; Woutersen, Sander


    Vibrational circular dichroism is a powerful technique to study the stereochemistry of chiral molecules, but often suffers from small signal intensities. Electrochemical modulation of the energies of the electronically excited state manifold is now demonstrated to lead to an order of magnitude enhancement of the differential absorption. Quantum-chemical calculations show that increased mixing between ground and excited states is at the origin of this amplification. This journal is © The Royal Society of Chemistry 2012

  18. Torsion-rotation-vibration effects in the ground and first excited states of methacrolein, a major atmospheric oxidation product of isoprene

    Energy Technology Data Exchange (ETDEWEB)

    Zakharenko, O.; Motiyenko, R. A.; Aviles Moreno, J.-R.; Huet, T. R., E-mail: [Laboratoire de Physique des Lasers, Atomes et Molécules, UMR8523 CNRS – Université Lille 1, Bâtiment P5, F- 59655 Villeneuve d’Ascq Cedex (France); Jabri, A. [Laboratoire Inter-universitaire des Systèmes Atmosphériques, CNRS - Universités Paris Est Créteil et Paris Diderot, 61 Avenue du Général de Gaulle, 94010 Créteil Cedex (France); Institute for Physical Chemistry, RWTH Aachen University, Aachen (Germany); Kleiner, I. [Laboratoire Inter-universitaire des Systèmes Atmosphériques, CNRS - Universités Paris Est Créteil et Paris Diderot, 61 Avenue du Général de Gaulle, 94010 Créteil Cedex (France)


    Methacrolein is a major oxidation product of isoprene emitted in the troposphere. New spectroscopy information is provided with the aim to allow unambiguous identification of this complex molecule, characterized by a large amplitude motion associated with the methyl top. State-of-the-art millimeter-wave spectroscopy experiments coupled to quantum chemical calculations have been performed. For the most stable s-trans conformer of atmospheric interest, the torsional and rotational structures have been characterized for the ground state, the first excited methyl torsional state (ν{sub 27}), and the first excited skeletal torsional state (ν{sub 26}). The inverse sequence of A and E tunneling sub-states as well as anomalous A-E splittings observed for the rotational lines of v{sub 26} = 1 state clearly indicates a coupling between methyl torsion and skeletal torsion. A comprehensive set of molecular parameters has been obtained. The far infrared spectrum of Durig et al. [Spectrochim. Acta, Part A 42, 89–103 (1986)] was reproduced, and a Fermi interaction between ν{sub 25} and 2ν{sub 27} was evidenced.

  19. Ultrafast dephasing of surface plasmon excitation in silver nanoparticles: influence of particle size, shape, and chemical surrounding. (United States)

    Bosbach, J; Hendrich, C; Stietz, F; Vartanyan, T; Träger, F


    By combination of two special methods, i.e., persistent spectral hole burning and laser assisted nanoparticle preparation, the dephasing time T2 of surface plasmon excitation in silver nanoparticles was systematically investigated. A strong dependence of T2 on the plasmon energy is found which reflects the relevance of interband damping and makes necessary a precise control of the particle shape when measuring T2. The influence of the reduced dimension on the dephasing dynamics was observed as a decrease of T2 with shrinking particle size. In addition, for silver nanoparticles on quartz substrates, a considerable amount of chemical interface damping was observed.

  20. Influence of the Chemical Design on the Coherent Photoisomerization of Biomimetic Molecular Switches

    Directory of Open Access Journals (Sweden)

    Olivucci Massimo


    Full Text Available Ultrafast transient absorption spectroscopy reveals the effect of chemical substitutions on the photoreaction kinetics of biomimetic photoswitches displaying coherent dynamics. Ground state vibrational coherences are no longer observed when the excited state lifetime exceeds 300fs.

  1. Robustness of free and pinned spiral waves against breakup by electrical forcing in excitable chemical media. (United States)

    Phantu, Metinee; Sutthiopad, Malee; Luengviriya, Jiraporn; Müller, Stefan C; Luengviriya, Chaiya


    We present an investigation on the breakup of free and pinned spiral waves under an applied electrical current in the Belousov-Zhabotinsky reaction. Spiral fronts propagating towards the negative electrode are decelerated. A breakup of the spiral waves occurs when some segments of the fronts are stopped by a sufficiently strong electrical current. In the absence of obstacles (i.e., free spiral waves), the critical value of the electrical current for the wave breakup increases with the excitability of the medium. For spiral waves pinned to circular obstacles, the critical electrical current increases with the obstacle diameter. Analysis of spiral dynamics shows that the enhancement of the robustness against the breakup of both free and pinned spiral waves is originated by the increment of wave speed when either the excitability is strengthened or the obstacle size is enlarged. The experimental findings are reproduced by numerical simulations using the Oregonator model. In addition, the simulations reveal that the robustness against the forced breakup increases with the activator level in both cases of free and pinned spiral waves.

  2. Coaxial fiber-optic chemical-sensing excitation-emission matrix fluorometer. (United States)

    Kim, Yoon-Chang; Jordan, James A; Chávez, Diana; Booksh, Karl S


    Great reductions in the overall size and complexity of high throughput multichannel UV-visible fluorometers were achieved by coupling a compact optical fiber array to compact dispersive transmission optics. The coaxial configuration centers on the insertion of a silica/silica optical fiber into the hollow region of a UV-fused silica capillary waveguide. The outer core delivers the maximum power of the narrow wavelength region of the excitation spectrum created by coupling a xenon arc discharge lamp to a compact spectrometer. The molecular fluorescence resulting from the interaction of light emitted at the distal end of the hollow waveguide and the sample matrix is received and transmitted to a CCD via a compact dispersive grating-prism (grism) optical assembly. A linear array of the coaxial optical fibers permits a full excitation-emission matrix spectrum of the analyte matrix to be projected onto the face of the CCD. The in situ identification and monitoring of polycyclic aromatic hydrocarbons was carried out for the initial application testing for this prototype.

  3. Vibrational and Quantum Chemical Study of Triphenylantimony(V-o-salicylate

    Directory of Open Access Journals (Sweden)

    Tanveer Hasan


    Full Text Available A complete normal coordinate analysis was performed by two different methods: a classical Wilson G-F matrix method and the semi-empirical molecular orbital PM3 method, for a five coordinate non rigid triphenyl antimony diester SbPh3(O2CR2,[R=C6H4OH-o], known to be a bioactive molecule. The study of vibrational spectra suggested that the title compound might have secondary bonding interaction between the central antimony atom and the carbonyl oxygen atoms. The atomic charge distribution, geometry optimization and thermochemistry, were also calculated by PM3 method, which help in finding the potential sites of the title compound.

  4. Spectroscopic and Raman excitation profile studies of 3-benzoylpyridine (United States)

    Sett, Pinaky; Datta, Shirsendu; Chowdhury, Joydeep; Ghosh, Manash; Mallick, Prabal Kumar


    In the present work IR, UV absorption and Raman spectra including Raman excitation profiles and structure of 3-benzoyl pyridine have been investigated. Detailed studies on the vibrational and electronic properties of the molecule have been carried out. All these studies are aided with valuable quantum chemical calculations. The structural changes encountered on excitation to the low lying excited states have been investigated. Theoretical profiles determined by the sum-over-states method based on pertinent Franck-Condon and Herzberg-Teller terms have satisfactorily simulated the experimentally measured relative Raman intensities and these are also in compliance with the structural changes and potential energy distributions.

  5. Chemical Reactivity Dynamics and Quantum Chaos in Highly Excited Hydrogen Atoms in an External Field: A Quantum Potential Approach

    Directory of Open Access Journals (Sweden)

    B. Maiti


    Full Text Available Abstract: Dynamical behavior of chemical reactivity indices like electronegativity, hardness, polarizability, electrophilicity and nucleophilicity indices is studied within a quantum fluid density functional framework for the interactions of a hydrogen atom in its ground electronic state (n = 1 and an excited electronic state (n = 20 with monochromatic and bichromatic laser pulses. Time dependent analogues of various electronic structure principles like the principles of electronegativity equalization, maximum hardness, minimum polarizability and maximum entropy have been found to be operative. Insights into the variation of intensities of the generated higher order harmonics on the color of the external laser field are obtained. The quantum signature of chaos in hydrogen atom has been studied using a quantum theory of motion and quantum fluid dynamics. A hydrogen atom in the electronic ground state (n = 1 and in an excited electronic state ( n = 20 behaves differently when placed in external oscillating monochromatic and bichromatic electric fields. Temporal evolutions of Shannon entropy, quantum Lyapunov exponent and Kolmogorov – Sinai entropy defined in terms of the distance between two initially close Bohmian trajectories for these two cases show marked differences. It appears that a larger uncertainty product and a smaller hardness value signal a chaotic behavior.

  6. A reagentless enzymatic fluorescent biosensor for glucose based on upconverting glasses, as excitation source, and chemically modified glucose oxidase. (United States)

    Del Barrio, Melisa; Cases, Rafael; Cebolla, Vicente; Hirsch, Thomas; de Marcos, Susana; Wilhelm, Stefan; Galbán, Javier


    Upon near-infrared excitation Tm(3+)+Yb(3+) doped fluorohafnate glasses present upconversion properties and emit visible light. This property permits to use these glasses (UCG) as excitation sources for fluorescent optical biosensors. Taking this into account, in this work a fluorescent biosensor for glucose determination is designed and evaluated. The biosensor combines the UCG and the fluorescence of the enzyme glucose oxidase chemically modified with a fluorescein derivative (GOx-FS), whose intensity is modified during the enzymatic reaction with glucose. Optical parameters have been optimized and a mathematical model describing the behavior of the analytical signal is suggested. Working in FIA mode, the biosensor responds to glucose concentrations up to, at least, 15mM with a limit of detection of 1.9mM. The biosensor has a minimum lifetime of 9 days and has been applied to glucose determination in drinks. The applicability of the sensor was tested by glucose determination in two fruit juices. Copyright © 2016 Elsevier B.V. All rights reserved.

  7. Vibration of hydraulic machinery

    CERN Document Server

    Wu, Yulin; Liu, Shuhong; Dou, Hua-Shu; Qian, Zhongdong


    Vibration of Hydraulic Machinery deals with the vibration problem which has significant influence on the safety and reliable operation of hydraulic machinery. It provides new achievements and the latest developments in these areas, even in the basic areas of this subject. The present book covers the fundamentals of mechanical vibration and rotordynamics as well as their main numerical models and analysis methods for the vibration prediction. The mechanical and hydraulic excitations to the vibration are analyzed, and the pressure fluctuations induced by the unsteady turbulent flow is predicted in order to obtain the unsteady loads. This book also discusses the loads, constraint conditions and the elastic and damping characters of the mechanical system, the structure dynamic analysis, the rotor dynamic analysis and the system instability of hydraulic machines, including the illustration of monitoring system for the instability and the vibration in hydraulic units. All the problems are necessary for vibration pr...

  8. The electronic structure of VO in its ground and electronically excited states: A combined matrix isolation and quantum chemical (MRCI) study

    Energy Technology Data Exchange (ETDEWEB)

    Hübner, Olaf; Hornung, Julius; Himmel, Hans-Jörg, E-mail: [Institut für Anorganische Chemie, Ruprecht-Karls-Universität Heidelberg, Im Neuenheimer Feld 270, 69120 Heidelberg (Germany)


    The electronic ground and excited states of the vanadium monoxide (VO) molecule were studied in detail. Electronic absorption spectra for the molecule isolated in Ne matrices complement the previous gas-phase spectra. A thorough quantum chemical (multi-reference configuration interaction) study essentially confirms the assignment and characterization of the electronic excitations observed for VO in the gas-phase and in Ne matrices and allows the clarification of open issues. It provides a complete overview over the electronically excited states up to about 3 eV of this archetypical compound.

  9. Acceleration of a ground-state reaction by selective femtosecond-infrared-laser-pulse excitation (United States)

    Stensitzki, Till; Yang, Yang; Kozich, Valeri; Ahmed, Ashour A.; Kössl, Florian; Kühn, Oliver; Heyne, Karsten


    Infrared (IR) excitation of vibrations that participate in the reaction coordinate of an otherwise thermally driven chemical reaction are believed to lead to its acceleration. Attempts at the practical realization of this concept have been hampered so far by competing processes leading to sample heating. Here we demonstrate, using femtosecond IR-pump IR-probe experiments, the acceleration of urethane and polyurethane formation due to vibrational excitation of the reactants for 1:1 mixtures of phenylisocyanate and cyclohexanol, and toluene-2,4-diisocyanate and 2,2,2-trichloroethane-1,1-diol, respectively. We measured reaction rate changes upon selective vibrational excitation with negligible heating of the sample and observed an increase of the reaction rate up to 24%. The observation is rationalized using reactant and transition-state structures obtained from quantum chemical calculations. We subsequently used IR-driven reaction acceleration to write a polyurethane square on sample windows using a femtosecond IR pulse.

  10. Ultrafast Dynamics of Vibration-Cavity Polariton Modes (United States)

    Owrutsky, Jeff; Dunkelberger, Adam; Fears, Kenan; Simpkins, Blake; Spann, Bryan

    Vibrational modes of polymers, liquids, and solvated compounds can couple to Fabry-Perot optical cavity modes, creating vibration-cavity polariton modes whose energy tunes with the cavity length and incidence angle. Here we report the pump-probe infrared spectroscopy of vibration-cavity polaritons in cavity-coupled W(CO)6. At very early times, we observe quantum beating between the two polariton states find an anomalously low degree of excitation. After the quantum beating, we directly observe spectroscopic signatures of excited-state absorption from both polariton modes and uncoupled reservoir modes. An analytical expression for cavity transmission reproduces these signatures. The upper polariton mode relaxes ten times more quickly than the uncoupled vibrational mode and the polariton lifetime depends on the angle of incidence of the infrared pulses. Coupling to an optical cavity gives a means of control of the lifetime of vibration-cavity polaritons and could have important implications for chemical reactivity in vibrationally excited molecules.



    Aguado. A.; Roncero O.; Zanchet A.; Herrero V.J.; Agundez M.


    The Astrophysical Journal 146.5 (2013): 125, reproduced by permission of the AAS Specific rate constants for the S++H2 reaction are calculated using the ground quartet state potential energy surface and quasi-classical trajectories method. The calculations are performed for H 2 in different vibrational states v = 0-4 and thermal conditions for rotational and translational energies. The calculations lead to slow rate constants for the H2 vibrational levels v = 0, 1, but a significant enhanc...

  12. Vibrational lineshapes of adsorbates on solid surfaces (United States)

    Ueba, H.

    A review is presented of the current activity in vibrational spectroscopy of adsorbates on metal surfaces. A brief introduction of the representative spectroscopies is given to demonstrate the rich information contained in vibrational spectra, which are characterized by their intensity, peak position and width. Analysis of vibrational spectra enables us to gain the deep insight into not only the local character of adsorption site or geometry, but also the dynamical interaction between the adsorbates or between the adsorbate and the substrate. Some recent instructive experimental results, mostly of a CO molecule adsorbed on various metal surfaces, are accompanied by the corresponding theoretical recipe for vibrational excitation mechanisms. Wide spread experimental results of the C-O stretching frequency of CO adsorbed on metal surfaces are discussed in terms of the chemical effect involving the static and dynamic charge transfers between the chemisorbed CO and metal, and also of the electrostatic dipole-dipole interaction between the molecules. The central subject of this review is directed to the linshapes characterized by the vibrational relaxation processes of adsorbates. A simple and transparent model is introduced to show that the characteristic decay time of the correlation function for the vibrational coordinates is the key quantity to determine the spectral lineshapes. Recent experimental results focused on a search for an intrinsic broadening mechanism are reviewed in the light of the so-called T1 (energy) and T2 (phase) relaxation processesof the vibrational excited states of adsorbates. Those are the vibrational energy dissipation into the elementary excitation, such as phonons or electron-hole pairs in the metal substrate, and pure dephasing due to the energy exchange with the sorroundings. The change of width and frequency by varying the experimental variables, such as temperature or isotope effect, provides indispensable knowledge for the dynamical

  13. Vibrational energy flow in substituted benzenes (United States)

    Pein, Brandt C.

    Using ultrafast infrared (IR) Raman spectroscopy, vibrational energy flow was monitored in several liquid-state substituted benzenes at ambient temperature. In a series of mono-halogenated benzenes, X-C6H 5 (X = F, Cl, Br, I), a similar CH-stretch at 3068 cm-1 was excited using picosecond IR pulses and the resulting vibrational relaxation and overall vibrational cooling processes were monitored with anti-Stokes spectroscopy. In the molecules with a heavier halide substituent the CH-stretch decayed slower while midrange vibrations decayed faster. This result was logical if the density of states (DOS) in the first few tiers, which is the DOS composed of vibrations with smaller quantum number, is what primarily determines energy flow. For tiers 1-4, the DOS was nearly identical in the CH-stretch region while it increased in the midrange region for heavier halide mass. Excitation spectroscopy, an extension of 3D IR-Raman spectroscopy, was developed and used to selectively pump vibrations localized to the substituent or the phenyl group in nitrobenzene (NB), o-fluoronitrobenzene (OFNB) and o-nitrotoluene (ONT) and in the alkylbenzene series toluene, isopropylbenzene (IPB), and t-butylbenzene (TBB). Using quantum chemical calculations, each Raman active vibration was sorted, according to their atomic displacements, into three classifications: substituent, phenyl, or global. Using IR pump wavenumbers that initially excited substituent or phenyl vibrations, IR-Raman spectroscopy was used to monitor energy flowing from the substituent to phenyl vibrations and vice versa. In NB nitro-to-phenyl and nitro-to-global energy flow was almost nonexistent while phenyl-to-nitro and phenyl-to-global was weak. When ortho substituents (-CH3, -F) were introduced, energy flow from nitro-to-phenyl and nitro-to-global was activated. In ONT, phenyl-to-nitro energy flow ceased possibly due to the added methyl group diverting energy from entering the nitro vibrations. Energy flow is therefore

  14. Evaluation of an X-ray-excited optical microscope for chemical imaging of metal and other surfaces. (United States)

    Sabbe, Pieter-Jan; Dowsett, Mark; Hand, Matthew; Grayburn, Rosie; Thompson, Paul; Bras, Wim; Adriaens, Annemie


    The application of a modular system for the nondestructive chemical imaging of metal and other surfaces is described using heritage metals as an example. The custom-built X-ray-excited optical luminescence (XEOL) microscope, XEOM 1, images the chemical state and short-range atomic order of the top 200 nm of both amorphous and crystalline surfaces. A broad X-ray beam is used to illuminate large areas (up to 4 mm(2)) of the sample, and the resulting XEOL emission is collected simultaneously for each pixel by a charge-coupled device sensor to form an image. The input X-ray energy is incremented across a range typical for the X-ray absorption near-edge structure (XANES) and an image collected for each increment. The use of large-footprint beams combined with parallel detection allows the power density to be kept low and facilitates complete nondestructive XANES mapping on a reasonable time scale. In this study the microscope was evaluated by imaging copper surfaces with well-defined patterns of different corrosion products (cuprite Cu2O and nantokite CuCl). The images obtained show chemical contrast, and filtering the XEOL light allowed different corrosion products to be imaged separately. Absorption spectra extracted from software-selected regions of interest exhibit characteristic XANES fingerprints for the compounds present. Moreover, when the X-ray absorption edge positions were extracted from each spectrum, an oxidation state map of the sample could be compiled. The results show that this method allows one to obtain nondestructive and noninvasive information at the micrometer scale while using full-field imaging.

  15. Subfemtosecond steering of hydrocarbon deprotonation through superposition of vibrational modes (United States)

    Alnaser, A. S.; Kübel, M.; Siemering, R.; Bergues, B.; Kling, Nora G.; Betsch, K. J.; Deng, Y.; Schmidt, J.; Alahmed, Z. A.; Azzeer, A. M.; Ullrich, J.; Ben-Itzhak, I.; Moshammer, R.; Kleineberg, U.; Krausz, F.; de Vivie-Riedle, R.; Kling, M. F.


    Subfemtosecond control of the breaking and making of chemical bonds in polyatomic molecules is poised to open new pathways for the laser-driven synthesis of chemical products. The break-up of the C-H bond in hydrocarbons is an ubiquitous process during laser-induced dissociation. While the yield of the deprotonation of hydrocarbons has been successfully manipulated in recent studies, full control of the reaction would also require a directional control (that is, which C-H bond is broken). Here, we demonstrate steering of deprotonation from symmetric acetylene molecules on subfemtosecond timescales before the break-up of the molecular dication. On the basis of quantum mechanical calculations, the experimental results are interpreted in terms of a novel subfemtosecond control mechanism involving non-resonant excitation and superposition of vibrational degrees of freedom. This mechanism permits control over the directionality of chemical reactions via vibrational excitation on timescales defined by the subcycle evolution of the laser waveform.

  16. Full dimensional Franck-Condon factors for the acetylene ˜{A} 1Au—{˜{X}} {^1Σ _g^+} transition. II. Vibrational overlap factors for levels involving excitation in ungerade modes (United States)

    Park, G. Barratt; Baraban, Joshua H.; Field, Robert W.


    A full-dimensional Franck-Condon calculation has been applied to the tilde{A} 1Au—tilde{X} ^1Σ _g^+ transition in acetylene in the harmonic normal mode basis. Details of the calculation are discussed in Part I of this series. To our knowledge, this is the first full-dimensional Franck-Condon calculation on a tetra-atomic molecule undergoing a linear-to-bent geometry change. In the current work, the vibrational intensity factors for levels involving excitation in ungerade vibrational modes are evaluated. Because the Franck-Condon integral accumulates away from the linear geometry, we have been able to treat the out-of-plane component of trans bend (ν _4^' ' }) in the linear tilde{X} state in the rotational part of the problem, restoring the χ Euler angle and the a-axis Eckart conditions. A consequence of the Eckart conditions is that the out-of-plane component of ν _4^' ' } does not participate in the vibrational overlap integral. This affects the structure of the coordinate transformation and the symmetry of the vibrational wavefunctions used in the overlap integral, and results in propensity rules involving the bending modes of the tilde{X} state that were not previously understood. We explain the origin of some of the unexpected propensities observed in IR-UV laser-induced fluorescence spectra, and we calculate emission intensities from bending levels of the tilde{A} state into bending levels of the tilde{X} state, using normal bending mode and local bending mode basis sets. Our calculations also reveal Franck-Condon propensities for the Cartesian components of the cis bend (ν _5^' ' }), and we predict that the best tilde{A}-state vibrational levels for populating tilde{X}-state levels with large amplitude bending motion localized in a single C-H bond (the acetylene↔vinylidene isomerization coordinate) involve a high degree of excitation in ν _6^' } (cis-bend). Mode ν _4^' } (torsion) populates levels with large amplitude counter-rotational motion of

  17. Molecular structure and vibrational spectroscopic analysis of an antiplatelet drug; clopidogrel hydrogen sulphate (form 2) - A combined experimental and quantum chemical approach (United States)

    Srivastava, Anubha; Mishra, Soni; Tandon, Poonam; Patel, Sarasvatkumar; Ayala, A. P.; Bansal, A. K.; Siesler, H. W.


    Clopidogrel hydrogen sulphate which belongs to a class of medicine called antiplatelet drugs. Chemically it is methyl (+)-(S)-α-(2-chlorophenyl)-4,5,6,7-tetrahydrothieno [3,2- c] pyridine-5-acetate hydrogen sulphate having the empirical formula C 16H 17ClNO 2S.HSO 4 and molecular mass 321.82 g/mol. The present study is confined to vibrational spectroscopy of the polymorph identified as form 2 of the clopidogrel hydrogen sulphate. The vibrational analysis of clopidogrel hydrogen sulphate salt (form 2) considering separately the two counterions has been performed. We also report a theoretical and experimental study of the molecular conformation and vibrational dynamics of the independent moieties of the clopidogrel hydrogen sulphate salt. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and activities of Raman scattering were calculated by ab initio Hartree-Fock and density functional theory employing B3LYP with complete relaxation in the potential energy surface using 6-311++G(d,p) basis set. The calculated wavenumbers after a proper scaling show a very good agreement with the observed values. A complete vibrational assignment is provided for the observed Raman and infrared spectra of clopidogrel hydrogen sulphate form 2.

  18. Gel performance in rheology and profile control under low-frequency vibration: coupling application of physical and chemical EOR techniques. (United States)

    Zheng, Li Ming; Pu, Chun Sheng; Liu, Jing; Ma, Bo; Khan, Nasir


    Flowing gel plugging and low-frequency vibration oil extraction technology have been widely applied in low-permeability formation. High probability of overlapping in action spheres of two technologies might lead to poor operating efficiency during gel injection. Study on flowing gel rheological properties under low-frequency vibration was essential, which was carried out indoor with viscosity measurement. Potential dynamic mechanisms were analyzed for the rheological variation. Under low-frequency vibration, gel rheological properties were found to be obviously influenced, with vibration delaying gel cross-linking in induction period, causing a two-stage gel viscosity change in acceleration period, and decreasing gel strength in stable period. Surface of gel system under vibration presented different fluctuating phenomenon from initial harmonic vibrating to heterogeneous fluctuating (droplet separation might appear) to final harmonic vibrating again. Dynamic displacement in unconsolidated sand pack revealed that low-frequency vibration during gel injection might be a measure to achieve deep profile control, with the gel injection depth increased by 65.8 % compared with the vibration-free sample. At last, suggestions for field test were given in the paper to achieve lower injection friction and better gel plugging efficiency.

  19. Chemical vapor deposition of silicon nanodots on TiO{sub 2} submicronic powders in vibrated fluidized bed

    Energy Technology Data Exchange (ETDEWEB)

    Cadoret, L. [Laboratoire de Genie Chimique, UMR CNRS 5503, Universite de Toulouse, ENSIACET/INPT, 4 allee Emile Monso, BP 74233, 31432 Toulouse Cedex 4 (France); Rossignol, C.; Dexpert-Ghys, J. [CEMES, UPR CNRS 8011, UPS-Toulouse, 29 rue Jean Marvig, 31055 Toulouse Cedex 4 (France); Caussat, B., E-mail: [Laboratoire de Genie Chimique, UMR CNRS 5503, Universite de Toulouse, ENSIACET/INPT, 4 allee Emile Monso, BP 74233, 31432 Toulouse Cedex 4 (France)


    Silicon nanodots have been deposited on TiO{sub 2} submicronic powders in a vibrated fluidized bed chemical vapor deposition (FBCVD) reactor from silane SiH{sub 4}. Deposition conditions involving very low deposition rates have been studied. After treatment, powders are under the form of micronic agglomerates. In the operating range tested, this agglomerates formation mainly depends on the fluidization conditions and not on the CVD parameters. The best results have been obtained for anatase TiO{sub 2} powders for which the conditions of fluidization have been the most optimized. For these anatase powders, agglomerates are porous. SEM and TEM imaging prove that silicon nanodots (8-10 nm in size) have been deposited on the surface of particles and that this deposition is uniform on the whole powders and conformal around each grain, even if not fully continuous. Raman spectroscopy shows that the TiO{sub 2} powders have been partially reduced into TiO{sub 2-x} during deposition. The TiO{sub 2} stoichiometry can be recovered by annealing under air, and IR spectroscopy indicates that the deposited silicon nanodots have been at least partly oxidized into SiO{sub 2} after this annealing.

  20. Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of Gallic acid imprinted polymers (United States)

    Pardeshi, Sushma; Dhodapkar, Rita; Kumar, Anupama


    Gallic acid (GA) is known by its antioxidant, anticarcinogenic properties and scavenger activity against several types of harmful free radicals. Molecularly imprinted polymers (MIPs) are used in separation of a pure compound from complex matrices. A stable template-monomer complex generates the MIPs with the highest affinity and selectivity for the template. The quantum chemical computations based on density functional theory (DFT) was used on the template Gallic acid (GA), monomer acrylic acid (AA) and GA-AA complex to study the nature of interactions involved in the GA-AA complex. B3LYP/6-31+G(2d,2p) model chemistry was used to optimize their structures and frequency calculations. The effect of porogen acetonitrile (ACN) on complex formation was included by using polarizable continuum model (PCM). The results demonstrated the formation of a stable GA-AA complex through the intermolecular hydrogen bonding between carboxylic acid groups of GA and AA. The Mulliken atomic charge analysis and simulated vibrational spectra also supported the stable hydrogen bonding interaction between the carboxylic acid groups of GA and AA with minimal interference of porogen ACN. Further, simulations on GA-AA mole ratio revealed that 1:4 GA-AA was optimum for synthesis of MIP for GA.

  1. Structure and conformational dynamics of molecules in the excited electronic states: theory and experiment (United States)

    Godunov, I. A.; Bataev, V. A.; Maslov, D. V.; Yakovlev, N. N.


    The structure of conformational non-rigid molecules in the excited electronic states are investigated by joint theoretical and experimental methods. The theoretical part of work consist of two stages. In first stage the ab initio quantum-chemical calculations are carried out using high level methods. In second stage the vibrational problems of the various dimensions are solved by variational method for vibrations of large amplitude. In experimental part of work the vibronic spectra are investigated: gas-phase absorption and also, fluorescence excitation spectra of jet-cooled molecules. Some examples are considered.

  2. Vibrational kinetics in Cl2 and O2 low-pressure inductively-coupled plasmas (United States)

    Booth, Jean-Paul; Foucher, Mickael; Marinov, Daniil; Chabert, Pascal; Annusova, Anna; Guerra, Vasco; Agarwal, Ankur; Rauf, Shahid


    Low energy electron interactions with molecules via resonances can cause vibrational excitation (affecting chemical kinetics), electron energy loss and modification of the EEDF. However, with the exception of N2 and H2 plasmas, very little attention has been paid to this subject. We have implemented a novel high-sensitivity ultra-broadband UV absorption bench, allowing spectra to be recorded with noise as low as 2×10-5 over a 250 nm wavelength range, and recording of complete vibronic bands. We applied this to radiofrequency inductively-coupled plasmas in low pressure (5-50 mTorr) pure O2 and pure Cl2. In O2 plasmas we surprisingly observe highly vibrationally excited O2 (v'' up to 18) via B-X Schumann-Runge bands. Cl2 molecules show a broad UV absorption spectrum in the region 250-400 nm, with distinctly different absorption spectra for vibrationally excited molecules. However, only a small fraction of the Cl2 molecules were observed in vibrationally excited states and the vibrational temperature is close to equilibrium with the local gas translational temperature (up to 1000 K), in contrast to O2. We are currently working on global models with vibrational kinetics to explain these results. Work supported by LABEX Plas@par (ANR-11-IDEX-0004-02), and Applied Materials.

  3. Nanoscale chemical and mechanical characterization of thin films:sum frequency generation (SFG) vibrational spectroscopy at buriedinterfaces

    Energy Technology Data Exchange (ETDEWEB)

    Kweskin, Sasha Joseph [Univ. of California, Berkeley, CA (United States)


    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

  4. Communication: creation of molecular vibrational motions via the rotation-vibration coupling

    DEFF Research Database (Denmark)

    Shu, Chuan-Cun; Henriksen, Niels Engholm


    whereas a fast rotational excitation leads to a non-stationary vibrational motion. As a result, under field-free postpulse conditions, either a stretched stationary bond or a vibrating bond can be created due to the coupling between the rotational and vibrational degrees of freedom. The latter corresponds......Building on recent advances in the rotational excitation of molecules, we show how the effect of rotation-vibration coupling can be switched on in a controlled manner and how this coupling unfolds in real time after a pure rotational excitation. We present the first examination of the vibrational...... motions which can be induced via the rotation-vibration coupling after a pulsed rotational excitation. A time-dependent quantum wave packet calculation for the HF molecule shows how a slow (compared to the vibrational period) rotational excitation leads to a smooth increase in the average bond length...

  5. Excited states 4

    CERN Document Server

    Lim, Edward C


    Excited States, Volume 4 is a collection of papers that deals with the excited states of molecular activity. One paper investigates the resonance Raman spectroscopy as the key to vibrational-electronic coupling. This paper reviews the basic theory of Raman scattering; it also explains the derivation of the Raman spectra, excitation profiles, and depolarization ratios for simple resonance systems. Another paper reviews the magnetic properties of triplet states, including the zero-field resonance techniques, the high-field experiments, and the spin Hamiltonian. This paper focuses on the magnetic

  6. N-H Stretching Excitations in Adenosine-Thymidine Base Pairs in Solution: Base Pair Geometries, Infrared Line Shapes and Ultrafast Vibrational Dynamics (United States)

    Greve, Christian; Preketes, Nicholas K.; Fidder, Henk; Costard, Rene; Koeppe, Benjamin; Heisler, Ismael A.; Mukamel, Shaul; Temps, Friedrich; Nibbering, Erik T. J.; Elsaesser, Thomas


    We explore the N-H stretching vibrations of adenosine-thymidine base pairs in chloroform solution with linear and nonlinear infrared spectroscopy. Based on estimates from NMR measurements and ab initio calculations, we conclude that adenosine and thymidine form hydrogen bonded base pairs in Watson-Crick, reverse Watson-Crick, Hoogsteen and reverse Hoogsteen configurations with similar probability. Steady-state concentration- and temperature dependent linear FT-IR studies, including H/D exchange experiments, reveal that these hydrogen-bonded base pairs have complex N-H/N-D stretching spectra with a multitude of spectral components. Nonlinear 2D-IR spectroscopic results, together with IR-pump-IR-probe measurements, as also corroborated by ab initio calculations, reveal that the number of N-H stretching transitions is larger than the total number of N-H stretching modes. This is explained by couplings to other modes, such as an underdamped low-frequency hydrogen-bond mode, and a Fermi resonance with NH2 bending overtone levels of the adenosine amino-group. Our results demonstrate that modeling based on local N-H stretching vibrations only is not sufficient and call for further refinement of the description of the N-H stretching manifolds of nucleic acid base pairs of adenosine and thymidine, incorporating a multitude of couplings with fingerprint and low-frequency modes. PMID:23234439



    Fontaine, B.; Forestier, B.; Gross, P.; Koudriavtsev, E.


    High power long pulse infrared laser emission has been achieved on CO2 molecule with the high density and very low temperature supersonic flow-electron beam-stabilized discharge excitation device developped at I.M.F.M. ([MATH] [MATH] 2 amagats, T [MATH] 70 - 150 K). Laser emission at [MATH] = 10.6 µ has been achieved for a resonant cavity set at the discharge location and also 3 cm downstream of the discharge location. With Ar/CO2, Ar/CO2/H2, He/CO2, and He/CO2/N2 mixtures, lasing energy and ...

  8. Radiation thermo-chemical models of protoplanetary discs IV. Modelling CO ro-vibrational emission from Herbig Ae discs

    NARCIS (Netherlands)

    Thi, W. F.; Kamp, I.; Woitke, P.; van der Plas, G.; Bertelsen, R.; Wiesenfeld, L.

    Context. The carbon monoxide (CO) ro-vibrational emission from discs around Herbig Ae stars and T Tauri stars with strong ultraviolet emissions suggests that fluorescence pumping from the ground X-1 Sigma(+) to the electronic A(1)Pi state of CO should be taken into account in disc models. Aims. We

  9. Surface-induced vibrational excitation of metastable nitrogen molecules traversing a micro-slit copper grating: a probe of surface profiles

    Energy Technology Data Exchange (ETDEWEB)

    Karam, J-C [Laboratoire de Physique des Lasers (UMR-CNRS 7538), Universite Paris 13, Avenue J B Clement, 93430-Villetaneuse (France); Grucker, J [Laboratoire de Physique des Lasers (UMR-CNRS 7538), Universite Paris 13, Avenue J B Clement, 93430-Villetaneuse (France); Boustimi, M [Laboratoire de Physique des Lasers (UMR-CNRS 7538), Universite Paris 13, Avenue J B Clement, 93430-Villetaneuse (France); Vassilev, G [Laboratoire de Physique des Lasers (UMR-CNRS 7538), Universite Paris 13, Avenue J B Clement, 93430-Villetaneuse (France); Reinhardt, J [Laboratoire de Physique des Lasers (UMR-CNRS 7538), Universite Paris 13, Avenue J B Clement, 93430-Villetaneuse (France); Mainos, C [Laboratoire de Physique des Lasers (UMR-CNRS 7538), Universite Paris 13, Avenue J B Clement, 93430-Villetaneuse (France); Bocvarski, V [Institute of Physics, Pregrevica, 11000-Zemun, Belgrade (Serbia and Montenegro); Robert, J [Laboratoire Aime Cotton, Bat. 505, Universite Paris-Sud, 91405-Orsay Cedex (France); Baudon, J [Laboratoire de Physique des Lasers (UMR-CNRS 7538), Universite Paris 13, Avenue J B Clement, 93430-Villetaneuse (France); Perales, F [Laboratoire de Physique des Lasers (UMR-CNRS 7538), Universite Paris 13, Avenue J B Clement, 93430-Villetaneuse (France)


    The interaction at mean distance (a few tens up to a few hundreds of a{sub 0}), i.e. in the van der Waals interaction range, between metastable nitrogen molecules, N{sub 2}* (A{sup 3}{sigma}{sub u}{sup +}), and the slit edges of a micro-slit copper grating depends on both the molecular orientation and the internuclear distance in the molecule. Such an interaction is able to induce rotational and vibrational transitions. Endo-energetic transitions (v {yields} v + 1, v ranging from 5 to 10) are observed by means of a time-of-flight technique combined with an angular distribution measurement. By setting the grating plane at an angle with respect to the incident direction, different from that imposed by ideally planar slit walls, it is shown that the angular distribution of the inelastic process reveals a departure of the surface from an ideal plane. Assuming a regular evolution of the tangent plane along the surface profile, a mean wall profile can be derived from this distribution.

  10. Do granular systems obey statistical mechanics? A review of recent work assessing the applicability of equilibrium theory to vibrationally excited granular media (United States)

    Windows-Yule, C. R. K.


    Driven granular media — assemblies of discrete, macroscopic elements exposed to a source of mechanical energy — represent inherently out-of-equilibrium systems. Although granular media are ubiquitous in both nature and industry, due to their dissipative nature and resultant complex behaviors they remain startlingly poorly understood as compared to classical, thermodynamic systems. Nonetheless, in recent years it has been observed that the behaviors of granular media can, under certain circumstances, closely resemble those of equilibrium systems. One of the most important contemporary questions in the field of granular physics is whether these similarities are merely superficial, or whether the parallels run deep enough that the behaviors of these nonequilibrium systems can in fact be successfully captured using analogs to existing theoretical models developed for classical systems. In this review, we draw together the findings of a variety of recent studies where this question has been addressed, comparing and contrasting the results and conclusions presented. We focus our attention on vibrated and vibrofluidized granular beds, which provide a canonical system representative of various equilibrium and nonequilibrium physical systems, and whose simple dynamics offer a valuable testing ground for exploring the fundamental physics of the granular state.


    Energy Technology Data Exchange (ETDEWEB)

    McCarthy, Michael C.; Crabtree, Kyle N.; Martin-Drumel, Marie-Aline; Martinez, Oscar Jr.; Gottlieb, Carl A. [Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); McGuire, Brett A. [National Radio Astronomy Observatory, Charlottesville, VA 22903 (United States)


    Rotational lines of the positive molecular ion C{sub 3}H{sup +} and of the neutral C{sub 3}H radical in three new vibrationally excited states with {sup 2}Σ symmetry have been detected in a supersonic molecular beam in the centimeter-wave band. The fundamental rotational line of the ion is quite weak, but is observed with similar intensity in a dc discharge through several different hydrocarbon gases when helium is the buffer gas. Under these conditions, the fractional abundance of C{sub 3}H{sup +} relative to C{sub 3}H is estimated to be of order 10{sup −4}, i.e., toward the lower end of the ratio (10{sup −3}–10{sup −4}) found for protonated ions using the same discharge nozzle. For each new {sup 2}Σ state of the C{sub 3}H radical, spectroscopic constants, including those describing hydrogen hyperfine structure, have been determined to high precision. Lines of one {sup 2}Σ state (B = 11271 MHz) are particularly intense in our molecular beam; for this state and a second one (B = 11306 MHz), millimeter-wave transitions have also been observed between 180 and 340 GHz using a long path dc glow absorption spectrometer. On the basis of intensity measurements with this spectrometer, the inferred rotation–vibration constant α, and theoretical calculations, the state with B = 11271 MHz is tentatively assigned to the ν{sub 5} bending mode, predicted to lie ∼300 cm{sup −1} above ground.

  12. A new treatment for predicting the self-excited vibrations of nonlinear systems with frictional interfaces: The Constrained Harmonic Balance Method, with application to disc brake squeal (United States)

    Coudeyras, N.; Sinou, J.-J.; Nacivet, S.


    Brake squeal noise is still an issue since it generates high warranty costs for the automotive industry and irritation for customers. Key parameters must be known in order to reduce it. Stability analysis is a common method of studying nonlinear phenomena and has been widely used by the scientific and the engineering communities for solving disc brake squeal problems. This type of analysis provides areas of stability versus instability for driven parameters, thereby making it possible to define design criteria. Nevertheless, this technique does not permit obtaining the vibrating state of the brake system and nonlinear methods have to be employed. Temporal integration is a well-known method for computing the dynamic solution but as it is time consuming, nonlinear methods such as the Harmonic Balance Method (HBM) are preferred. This paper presents a novel nonlinear method called the Constrained Harmonic Balance Method (CHBM) that works for nonlinear systems subject to flutter instability. An additional constraint-based condition is proposed that omits the static equilibrium point (i.e. the trivial static solution of the nonlinear problem that would be obtained by applying the classical HBM) and therefore focuses on predicting both the Fourier coefficients and the fundamental frequency of the stationary nonlinear system. The effectiveness of the proposed nonlinear approach is illustrated by an analysis of disc brake squeal. The brake system under consideration is a reduced finite element model of a pad and a disc. Both stability and nonlinear analyses are performed and the results are compared with a classical variable order solver integration algorithm. Therefore, the objectives of the following paper are to present not only an extension of the HBM (CHBM) but also to demonstrate an application to the specific problem of disc brake squeal with extensively parametric studies that investigate the effects of the friction coefficient, piston pressure, nonlinear stiffness

  13. Anatomy of an Exciton : Vibrational Distortion and Exciton Coherence in H- and J-Aggregates

    NARCIS (Netherlands)

    Tempelaar, Roel; Stradomska, Anna; Knoester, Jasper; Spano, Frank C.


    In organic materials, coupling of electronic excitations to vibrational degrees of freedom results in polaronic excited states. Through numerical calculations, we demonstrate that the vibrational distortion field accompanying such a polaron scales as the product of the excitonic interaction field

  14. Structural, quantum chemical, vibrational and thermal studies of a hydrogen bonded zwitterionic co-crystal (nicotinic acid: pyrogallol) (United States)

    Prabha, E. Arockia Jeya Yasmi; Kumar, S. Suresh; Athimoolam, S.; Sridhar, B.


    In the present work, a new co-crystal of nicotinic acid with pyrogallol (NICPY) has been grown in the zwitterionic form and the corresponding structural, vibrational, thermal, solubility and anti-cancer characteristics have been reported. The single crystal X-ray diffraction analysis confirms that the structural molecular packing of the crystal stabilized through N-H⋯O and O-H⋯O hydrogen bond. The stabilization energy of the hydrogen bond motifs were calculated in the solid state. Vibrational spectral studies such as Fourier transform-infrared (FT-IR) and FT-Raman were adopted to understand the zwitterionic co-crystalline nature of the compound, which has been compared with theoretically calculated vibrational frequencies. The thermal stability of the grown co-crystal was analyzed by TG/DTA study. The solubility of the NICPY co-crystal was investigated in water at different temperature and compared with that of the nicotinic acid, which is the parent compound of NICPY co-crystal. The grown crystals were treated with human cervical cancer cell line (HeLa) to analyze the cytotoxicity of NICPY crystals and compared with the parent compound, which shows that NICPY has moderate activity against human cervical cancer cell line.

  15. Vibrational spectroscopy of Cm–C/Cb–Cb stretching vibrations of ...

    Indian Academy of Sciences (India)

    operator which conveniently describes stretching vibrations of biomolecules. For a copper tetramesityl porphyrin molecule, the higher excited vibrational levels are calculated by applying the U(2) algebraic approach. Keywords. Lie algebraic techniques; vibrational spectra; copper tetramesityl porphyrin. PACS Nos 31.65.

  16. Fukui Function Analysis and Optical, Electronic, and Vibrational Properties of Tetrahydrofuran and Its Derivatives: A Complete Quantum Chemical Study

    Directory of Open Access Journals (Sweden)

    Apoorva Dwivedi


    Full Text Available The spectroscopic, optical, and electronic properties of tetrahydrofuran and its derivatives were investigated by FTIR techniques. We have done a comparative study of tetrahydrofuran and its derivatives with B3LYP with 6-311 G (d, p as the basis set. Here we have done a relative study of their structures, vibrational assignments, and thermal, electronic, and optical properties of ttetrahydrofuran and its derivatives. We have plotted frontier orbital HOMO-LUMO surfaces and molecular electrostatic potential surfaces to explain the reactive nature of tetrahydrofuran and its derivatives.

  17. Understanding the effects of packing and chemical terminations on the optical excitations of azobenzene-functionalized self-assembled monolayers (United States)

    Cocchi, Caterina; Draxl, Claudia


    In a first-principles study based on many-body perturbation theory, we analyze the optical excitations of azobenzene-functionalized self-assembled monolayers (SAMs) with increasing packing density and different terminations, considering for comparison the corresponding gas-phase molecules and dimers. Intermolecular coupling increases with the density of the chromophores independently of the functional groups. The intense π → π* resonance that triggers photo-isomerization is present in the spectra of isolated dimers and diluted SAMs, but it is almost completely washed out in tightly packed architectures. Intermolecular coupling is partially inhibited by mixing differently functionalized azobenzene derivatives, in particular when large groups are involved. In this way, the excitation band inducing the photo-isomerization process is partially preserved and the effects of dense packing partly counterbalanced. Our results suggest that a tailored design of azobenzene-functionalized SAMs which optimizes the interplay between the packing density of the chromophores and their termination can lead to significant improvements in the photo-switching efficiency of these systems.

  18. Vibration Attenuation of Plate Using Multiple Vibration Absorbers

    Directory of Open Access Journals (Sweden)

    Zaman Izzuddin


    Full Text Available Vibrations are undesired phenomenon and it can cause harm, distress and unsettling influence to the systems or structures, for example, aircraft, automobile, machinery and building. One of the approach to limit this vibration by introducing passive vibration absorber attached to the structure. In this paper, the adequacy of utilizing passive vibration absorbers are investigated. The vibration absorber system is designed to minimize the vibration of a thin plate fixed along edges. The plate’s vibration characteristics, such as, natural frequency and mode shape are determined using three techniques: theoretical equations, finite element (FE analysis and experiment. The results demonstrate that the first four natural frequencies of fixed-fixed ends plate are 48, 121, 193 and 242 Hz, and these results are corroborated well with theoretical, FE simulation and experiment. The experiment work is further carried out with attached single and multiple vibration absorbers onto plate by tuning the absorber’s frequency to match with the excitation frequency. The outcomes depict that multiple vibration absorbers are more viable in lessening the global structural vibration.

  19. Effects of collision energy and vibrational excitation of CH3 + cations on its reactivity with hydrocarbons: But-2-yne CH3CCCH3 as reagent partner (United States)

    Cernuto, Andrea; Lopes, Allan; Romanzin, Claire; Cunha de Miranda, Barbara; Ascenzi, Daniela; Tosi, Paolo; Tonachini, Glauco; Maranzana, Andrea; Polášek, Miroslav; Žabka, Jan; Alcaraz, Christian


    The methyl carbocation is ubiquitous in gaseous environments, such as planetary ionospheres, cometary comae, and the interstellar medium, as well as combustion systems and plasma setups for technological applications. Here we report on a joint experimental and theoretical study on the mechanism of the reaction CH3 + + CH3CCCH3 (but-2-yne, also known as dimethylacetylene), by combining guided ion beam mass spectrometry experiments with ab initio calculations of the potential energy hypersurface. Such a reaction is relevant in understanding the chemical evolution of Saturn's largest satellite, Titan. Two complementary setups have been used: in one case, methyl cations are generated via electron ionization, while in the other case, direct vacuum ultraviolet photoionization with synchrotron radiation of methyl radicals is used to study internal energy effects on the reactivity. Absolute reactive cross sections have been measured as a function of collision energy, and product branching ratios have been derived. The two most abundant products result from electron and hydride transfer, occurring via direct and barrierless mechanisms, while other channels are initiated by the electrophilic addition of the methyl cation to the triple bond of but-2-yne. Among the minor channels, special relevance is placed on the formation of C5H7 +, stemming from H2 loss from the addition complex. This is the only observed condensation product with the formation of new C—C bonds, and it might represent a viable pathway for the synthesis of complex organic species in astronomical environments and laboratory plasmas.

  20. Wet chemical preparation and isotope exchange process of H/D-terminated Si(111) and Si(110) studied by adsorbate vibrational analysis (United States)

    Kawamoto, Erina; Kang, Jungmin; Matsuda, Takuya; Yamada, Taro; Suto, Shozo


    A convenient procedure for preparing D-terminated Si(111)-(1×1) and Si(110)-(1×1) by wet chemical etching was developed and applied to the vibrational analysis of these surfaces by high-resolution electron-energy loss spectroscopy (HREELS). Fully H-terminated Si(111)/(110) was first prepared in regular 40% NH4F/H2O solution, followed by immersion in saturated KF/D2O solution. HREELS revealed partially D-terminated H:Si(111)/(110) with the amount of deuterium termination depending on the immersion time. A series of various immersion times revealed the H/D exchange reaction kinetics, which are associated with the Si substrate etching processes on Si(111) (step-flow etching) and Si(110) (zipper reaction). The H-Si and D-Si stretching vibration frequencies as functions of the surface D fraction did not appear to change on Si(111), but on Si(110) the H-Si signal red shifted at a high D fraction. This is due to the adsorbate-adsorbate interaction, which is more intense on Si(110) because of the short nearest-neighbor distance of the adsorbates.

  1. The influence of vibrations of polyatomic molecules on dipole moment and static dipole polarizability: theoretical study (United States)

    Sharipov, Alexander S.; Loukhovitski, Boris I.; Starik, Alexander M.


    Dipole moment and static dipole polarizability surfaces for 50 polyatomic molecules, that are important for material science, combustion, and atmospheric chemistry, are explored in the vicinity of their equilibrium nuclear configurations by using density functional theory. The effective values of dipole moment and static polarizability of these molecules in individual vibrational states are determined using the calculated data on the electric properties and potential energy surfaces. Special attention is paid to the effect of the zero-point vibrations on the electric properties. The simple approximation scheme, allowing low-cost estimation of the zero-point vibrational corrections to polarizability, applicable for wide range of polyatomic compounds, are developed on the basis of the obtained data. The influence of the excitation of vibrational states on the dipole moment and dipole polarizability of polyatomic molecules are discussed with respect to the possible change of some important properties of molecular gases, such as refractive index, diffusion coefficients, and rates of chemical reactions.

  2. Anisotropy of x-ray reflectivity: chemical and structural effects on K-shell excitations in hexagonal BN crystal

    CERN Document Server

    Filatova, E O


    The experimental investigation of the B and N K-reflection spectra using both s-polarized synchrotron radiation and unpolarized radiation for different crystal orientations with respect to the electric field vector E was carried out. The absorption spectra calculated from the reflection spectra using Kramers-Kronig analysis are presented. A strong orientation dependence of both reflection and absorption spectra is exhibited. Analysis of the orientation dependences of the x-ray reflection and absorption spectra near both edges strongly supports a possibility of tracing the role of each excitation canal in the formation of fine structure. The high sensitivity of the reflection spectra fine structure to the vibronic interaction connected with Jahn-Teller distortions as well to the core-hole relaxation is discussed. A very strong dependence of the absolute values of the reflectivity on planar crystal anisotropy was discovered.

  3. The mechanisms of Excited states in enzymes

    DEFF Research Database (Denmark)

    Petersen, Frederic Nicolas Rønne; Bohr, Henrik


    Enzyme catalysis is studied on the basis of excited state processes, which are of electronic, vibrational and thermal nature. The ways of achieving the excited state, such as photo-absorption and ligand binding, are discussed and exemplified by various cases of enzymes.......Enzyme catalysis is studied on the basis of excited state processes, which are of electronic, vibrational and thermal nature. The ways of achieving the excited state, such as photo-absorption and ligand binding, are discussed and exemplified by various cases of enzymes....

  4. Vibrational coherence in polar solutions of Zn(II) tetrakis(N-methylpyridyl)porphyrin with Soret-band excitation: rapidly damped intermolecular modes with clustered solvent molecules and slowly damped intramolecular modes from the porphyrin macrocycle. (United States)

    Dillman, Kevin L; Shelly, Katherine R; Beck, Warren F


    Ground-state coherent wavepacket motions arising from intermolecular modes with clustered, first-shell solvent molecules were observed using the femtosecond dynamic absorption technique in polar solutions of Zn(II) meso-tetrakis(N-methylpyridyl)porphyrin (ZnTMPyP) with excitation in the Soret absorption band. As was observed previously in bacteriochlorophyll a solution, the pump-probe transients in ZnTMPyP solutions are weakly modulated by slowly damped (effective damping time gamma > 1 ps) features that are assigned to intramolecular modes, the skeletal normal modes of vibration of the porphyrin. The 40 cm(-1) and 215 cm(-1) modes from the metal-doming and metal-solvent-ligand modes, respectively, are members of this set of modulation components. A slowly damped 2-4 cm(-1) component is assigned to the internal rotation of the N-methylpyridyl rings with respect to the porphyrin macrocycle; this mode obtains strong resonance Raman intensity enhancement from an extensive delocalization of pi-electron density from the porphyrin in the ground state onto the rings in the pi* excited states. The dominant features observed in the pump-probe transients are a pair of rapidly damped (gamma modes with solvent molecules. This structural assignment is supported by an isotope-dependent shift of the average mode frequencies in methanol and perdeuterated methanol. The solvent dependence of the mean intermolecular mode frequency is consistent with a van der Waals intermolecular potential that has significant contributions only from the London dispersion and induction interactions; ion-dipole or ion-induced-dipole terms do not make large contributions because the pi-electron density is not extensively delocalized onto the N-methylpyridyl rings. The modulation depth associated with the intermolecular modes exhibits a marked dependence on the electronic structure of the solvent that is probably related to the degree of covalency; the strongest modulations are observed in acetonitrile

  5. Nonlinear vibration absorption for a flexible arm via a virtual vibration absorber (United States)

    Bian, Yushu; Gao, Zhihui


    A semi-active vibration absorption method is put forward to attenuate nonlinear vibration of a flexible arm based on the internal resonance. To maintain the 2:1 internal resonance condition and the desirable damping characteristic, a virtual vibration absorber is suggested. It is mathematically equivalent to a vibration absorber but its frequency and damping coefficients can be readily adjusted by simple control algorithms, thereby replacing those hard-to-implement mechanical designs. Through theoretical analyses and numerical simulations, it is proven that the internal resonance can be successfully established for the flexible arm, and the vibrational energy of flexible arm can be transferred to and dissipated by the virtual vibration absorber. Finally, experimental results are presented to validate the theoretical predictions. Since the proposed method absorbs rather than suppresses vibrational energy of the primary system, it is more convenient to reduce strong vibration than conventional active vibration suppression methods based on smart material actuators with limited energy output. Furthermore, since it aims to establish an internal vibrational energy transfer channel from the primary system to the vibration absorber rather than directly respond to external excitations, it is especially applicable for attenuating nonlinear vibration excited by unpredictable excitations.

  6. {sup 68}Ge/{sup 68}Ga production revisited. Excitation curves, target preparation and chemical separation - purification

    Energy Technology Data Exchange (ETDEWEB)

    Adam-Rebeles, R.; Hermanne, A.; Winkel, P. van den; Vis, L. de; Waegeneer, R. [Vrije Univ., Brussels (Belgium). Cyclotron Lab.; Tarkanyi, F.; Takacs, S. [Hungarian Academy of Sciences (Atomki), Debrecen (Hungary). Inst. of Nuclear Research; Takacs, M.P. [Debrecen Univ. (Hungary). Inst. of Physics


    Targets withstanding high beam power for production of {sup 68}Ge by proton irradiation of GA were developed using electrodeposition of Ga/Ni alloy (70/30%) on thick Cu backings. Cross sections for reactions, induced by protons (up to 36 MeV) and deuterons (up to 50 MeV), producting {gamma}-emitting radioisotopes with half-lives longer than 2 h were measured in a stacked-foil irradiation using thin Ga/Ni targets produced with this technique. Excitation functions for {sup 68,69}Ge are discussed, relative to the monitor reactions {sup nat}Cu(p,x){sup 62}Zn or {sup nat}Al(d,x){sup 24,22}Na. The results are compared to the scarce literature values. From derived thick target yields, optimal energy domain and batch yields for {sup 68}Ge production were calculated and contamination (from {sup 69}Ge and {sup 71}Ge) is discussed. A PC-controlled, automated dissolution and separation chemistry set-up for delivery of nca {sup 69}Ge was developed (yield about 90%) and implemented in an industrial system ready to be mounted in a hot cell. (orig.)

  7. Quantum dynamics of vibrational excitations and vibrational charge ...

    Indian Academy of Sciences (India)


    Present address: The Fritz Haber Research Centre and The Department of Physical Chemisry,. Hebrew University of Jerusalem, ... state of the diatom. Good amount of state-selected experimental data obtained from the molecular beam and the H+/H energy-loss spectroscopy also exists at. Ec.m. = 23 eV for both the IVE ...

  8. The origins of vibration theory (United States)

    Dimarogonas, A. D.


    The Ionian School of natural philosophy introduced the scientific method of dealing with natural phenomena and the rigorous proofs for abstract propositions. Vibration theory was initiated by the Pythagoreans in the fifth century BC, in association with the theory of music and the theory of acoustics. They observed the natural frequency of vibrating systems and proved that it is a system property and that it does not depend on the excitation. Pythagoreans determined the fundamental natural frequencies of several simple systems, such as vibrating strings, pipes, vessels and circular plates. Aristoteles and the Peripatetic School founded mechanics and developed a fundamental understanding of statics and dynamics. In Alexandrian times there were substantial engineering developments in the field of vibration. The pendulum as a vibration, and probably time, measuring device was known in antiquity, and was further developed by the end of the first millennium AD.

  9. Ultrafast time-resolved electron diffraction on adsorbate systems on silicon surfaces. Vibrational excitation in monllayers and dynamics of phase transitions; Ultraschnelle zeitaufgeloeste Elektronenbeugung an Adsorbatsystemen auf Siliziumoberflaechen. Vibrationsanregung in Monolagen und Dynamik von Phasenuebergaengen

    Energy Technology Data Exchange (ETDEWEB)

    Moellenbeck, Simone


    In the present work ultra fast time resolved electron diffraction (TR-RHEED) at various adsorbate systems on silicon (Si) substrates was performed. Using the Debye-Waller-effect, the vibrational amplitude of the excited adsorbate atoms can be directly observed in the experiments as a function of time. For a coverage of 4/3 monolayers Lead (Pb) on Si(1 1 1) forms a ({radical}(3) x {radical}(3))-reconstruction. The transient intensity evolution of the diffraction spots is recorded in a TR-RHEED-experiment. After excitation with a fs-laser pulse the intensity decreases due to the Debye-Waller-effect. The temporal behavior of the de-excitation process can be described with two exponential functions: a short time constant of 100 ps and a long one of 2800 ps. The two time constants can be assigned to two different phonon modes of the Pb-adsorbate. The huge difference between the two time constants and thus difference in the coupling to the substrate is explained by the bonding geometry in the structural model. To confirm this possible explanation, further TR-RHEED-experiments for the ({radical}(7) x {radical}(3))-reconstruction of Pb on Si(1 1 1) were performed. The ({radical}(7) x {radical}(3))-reconstruction with a coverage of 1.2 monolayers shows comparable structural elements. The transient intensity evolution can be described with the identical two time constants. In addition, first experiments on the {beta} ({radical}(3) x {radical}(3))-phase of Pb/Si(1 1 1) are presented. This {beta} ({radical}(3) x {radical}(3))-reconstruction, with a coverage of 1/3 monolayers of Pb, shows a phase transition to a (3 x 3)-reconstruction, which was observed in the experiments. Further investigated adsorbate systems are: ({radical}(3) x {radical}(3))Ag/Si(1 1 1), ({radical}(3) x {radical}(3))In/Si(1 1 1), ({radical}(31) x {radical}(31))In/Si(1 1 1), and ({radical}(3) x {radical}(3))Bi/Si(1 1 1). In the second part of the present work the structural dynamics of strongly driven

  10. Vibrational spectra, electronic absorption, nonlinear optical properties, evaluation of bonding, chemical reactivity and thermodynamic properties of ethyl 4-(1-(2-(hydrazinecarbonothioyl)hydrazono)ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate molecule by ab initio HF and density functional methods. (United States)

    Singh, R N; Rawat, Poonam; Sahu, Sangeeta


    In this work, detailed vibrational spectral analysis of ethyl 4-(1-(2-(hydrazinecarbonothioyl)hydrazono)ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (EHCHEDPC) molecule has been carried out using FT-IR spectroscopy and potential energy distribution (PED). Theoretical calculations were performed by ab initio RHF and density functional theory (DFT) method, using 6-31G(d,p) and 6-311+G(d,p) basis sets. The other carried outwork cover: structural, thermodynamic properties, electronic transitions, bonding, multiple interaction, chemical reactivity and hyperpolarizability analysis. The results of the calculation were applied to the simulated spectra of (EHCHEDPC), which show excellent agreement with observed spectra. The vibrational analysis shows red shift in both group, the proton donor (pyrrole N-H) and proton acceptor (C=O of ester) indicating the presence of intermolecular hydrogen bonding. Time dependent density functional theory (TD-DFT) has been used to find electronic excitations and their nature. The results of natural bond orbital (NBOs) analysis show the charges transfer and delocalization in various intra- and intermolecular interactions. The binding energy of intermolecular multiple interactions is calculated to be 12.54 kcal mol(-1) using QTAIM calculation. The electronic descriptors analyses reveal the investigated molecule used as precursor for heterocyclic derivatives synthesis. First hyperpolarizability (β0) has been computed to evaluate non-linear optical (NLO) response. Copyright © 2014 Elsevier B.V. All rights reserved.

  11. Dynamic stiffness of chemically and physically ageing rubber vibration isolators in the audible frequency range. Part 1: constitutive equations (United States)

    Kari, Leif


    The constitutive equations of chemically and physically ageing rubber in the audible frequency range are modelled as a function of ageing temperature, ageing time, actual temperature, time and frequency. The constitutive equations are derived by assuming nearly incompressible material with elastic spherical response and viscoelastic deviatoric response, using Mittag-Leffler relaxation function of fractional derivative type, the main advantage being the minimum material parameters needed to successfully fit experimental data over a broad frequency range. The material is furthermore assumed essentially entropic and thermo-mechanically simple while using a modified William-Landel-Ferry shift function to take into account temperature dependence and physical ageing, with fractional free volume evolution modelled by a nonlinear, fractional differential equation with relaxation time identical to that of the stress response and related to the fractional free volume by Doolittle equation. Physical ageing is a reversible ageing process, including trapping and freeing of polymer chain ends, polymer chain reorganizations and free volume changes. In contrast, chemical ageing is an irreversible process, mainly attributed to oxygen reaction with polymer network either damaging the network by scission or reformation of new polymer links. The chemical ageing is modelled by inner variables that are determined by inner fractional evolution equations. Finally, the model parameters are fitted to measurements results of natural rubber over a broad audible frequency range, and various parameter studies are performed including comparison with results obtained by ordinary, non-fractional ageing evolution differential equations.

  12. CINE: Comet INfrared Excitation (United States)

    de Val-Borro, Miguel; Cordiner, Martin A.; Milam, Stefanie N.; Charnley, Steven B.


    CINE calculates infrared pumping efficiencies that can be applied to the most common molecules found in cometary comae such as water, hydrogen cyanide or methanol. One of the main mechanisms for molecular excitation in comets is the fluorescence by the solar radiation followed by radiative decay to the ground vibrational state. This command-line tool calculates the effective pumping rates for rotational levels in the ground vibrational state scaled by the heliocentric distance of the comet. Fluorescence coefficients are useful for modeling rotational emission lines observed in cometary spectra at sub-millimeter wavelengths. Combined with computational methods to solve the radiative transfer equations based, e.g., on the Monte Carlo algorithm, this model can retrieve production rates and rotational temperatures from the observed emission spectrum.

  13. Topological analysis (BCP) of vibrational spectroscopic studies, docking, RDG, DSSC, Fukui functions and chemical reactivity of 2-methylphenylacetic acid (United States)

    Kavimani, M.; Balachandran, V.; Narayana, B.; Vanasundari, K.; Revathi, B.


    Experimental FT-IR and FT-Raman spectra of 2-methylphenylacetic acid (MPA) were recorded and theoretical values are also analyzed. The non-linear optical (NLO) properties were evaluated by determination of first (5.5053 × 10- 30 e.s.u.) and second hyper-polarizabilities (7.6833 × 10- 36 e.s.u.) of the title compound. The Multiwfn package is used to find the weak non-covalent interaction (Van der Wall interaction) and strong repulsion (steric effect) of the molecule and examined by reduced density gradient. The molecular electrostatic potential (MEP) analysis used to find the most reactive sites for the electrophilic and nucleophilic attack. The chemical activity (electronegativity, hardness, chemical softness and chemical potential) of the title compound was predicted with the help of HOMO-LUMO energy values. The natural bond orbital (NBO) has been analyzed the stability of the molecule arising from the hyper-conjugative interaction. DSSCs were discussed in structural modifications that improve the electron injection efficiency of the title compound (MPA). The Fukui functions are calculated in order to get information associated with the local reactivity properties of the title compound. The binding sites of the two receptors were reported by molecular docking field and active site bond distance is same 1.9 Å. The inhibitor of the title compound forms a stable complex with 1QYV and 2H1K proteins at the binding energies are - 5.38 and - 5.85 (Δ G in kcal/mol).

  14. Vibrations and alternated stresses in turbomachineries; Vibrations et contraintes alternees dans les turbomachines

    Energy Technology Data Exchange (ETDEWEB)

    Naudin, M. [Conservatoire National des Arts et Metiers (CNAM), 75 - Paris (France)]|[FRAMATOME, 92 - Paris-La-Defense (France); Pugnet, J.M. [Conservatoire National des Arts et Metiers (CNAM), Grenoble-1 Univ., 38 (France)]|[FRAMATOME, 92 - Paris-La-Defense (France)


    Vibration phenomena are sources of mechanical incidents in turbomachineries. A calculation of the Eigenmodes of machine parts and a knowledge of their possible excitation during the machine operation can greatly improve the reliability and availability of the equipments. The development of computer tools and in particular the use of finite-element codes has allowed a more and more precise calculation of Eigenmodes and Eigenfrequencies. However, the analysis of excitation sources remains sometimes insufficient to explain and anticipate some complex vibrational phenomena encountered in rotative machines. The aim of this paper is to present, using two different examples, the methodology to be used in order to perform a complete vibrational analysis of mechanical components. The following aspects are reviewed successively: 1 - the damped vibrational system: study of the free motion, study of the response to an harmonic forced excitation; 2 - vibrational analysis of turbine blades: steam turbine blades, Eigenmodes of mobile blades, excitation sources, Campbell diagram, calculation of static and dynamical stresses, Haigh diagram, acceptance criteria and safety coefficient, influence of corrosion; 3 - dynamical analysis of the bending of a lineshaft: different flexion Eigenmodes, stiffness and damping of bearings, calculation of flexion Eigenmodes, excitation sources, vibrational stability of the lineshaft and vibration level; 3 - generalization: vibration of blades, shaft dynamics, alternative machines. (J.S.) 10 refs.

  15. The Shock and Vibration Digest. Volume 18, Number 9 (United States)


    Institute EDITOR: TECHNICAL EDITOR: RESEARCH EDITOR: COPY EDITOR: PRODUCTION: BOARD OF EDITORS R.L. Bort J.D.C. Crisp D.J. Johns B.N...integral formulation, steady cellular elements (tetrahedron and cube), state (earth dams and foundations), and free vibrations (shear walls). The reviewer...Excitation ............ 61 Harbors and Dams ................ 45 Shock Excitation ................ 64 Power Plants .................... 46 Vibration

  16. Wideband MEMS Resonator Using Multifrequency Excitation

    KAUST Repository

    Jaber, Nizar


    We demonstrate the excitation of combination resonances of additive and subtractive types and their exploitations to realize a large bandwidth micro-machined resonator of large amplitude even at higher harmonic modes of vibrations. The investigation is conducted on a Microelectromechanical systems (MEMS) clamped-clamped microbeam fabricated using polyimide as a structural layer coated with nickel from top and chromium and gold layers from bottom. The microbeam is excited by a two-source harmonic excitation, where the first frequency source is swept around the targeted resonance (first or third mode of vibration) while the second source frequency is kept fixed. We report for the first time a large bandwidth and large amplitude response near the higher order modes of vibration. Also, we show that by properly tuning the frequency and amplitude of the excitation force, the frequency bandwidth of the resonator is controlled.

  17. Laserlike Vibrational Instability in Rectifying Molecular Conductors

    DEFF Research Database (Denmark)

    Lu, Jing Tao; Hedegård, Per; Brandbyge, Mads


    We study the damping of molecular vibrations due to electron-hole pair excitations in donor-acceptor (D-A) type molecular rectifiers. At finite voltage additional nonequilibrium electron-hole pair excitations involving both electrodes become possible, and contribute to the stimulated emission and...

  18. Electron-excited molecule interactions

    Energy Technology Data Exchange (ETDEWEB)

    Christophorou, L.G. (Oak Ridge National Lab., TN (USA) Tennessee Univ., Knoxville, TN (USA). Dept. of Physics)


    In this paper the limited but significant knowledge to date on electron scattering from vibrationally/rotationally excited molecules and electron scattering from and electron impact ionization of electronically excited molecules is briefly summarized and discussed. The profound effects of the internal energy content of a molecule on its electron attachment properties are highlighted focusing in particular on electron attachment to vibrationally/rotationally and to electronically excited molecules. The limited knowledge to date on electron-excited molecule interactions clearly shows that the cross sections for certain electron-molecule collision processes can be very different from those involving ground state molecules. For example, optically enhanced electron attachment studies have shown that electron attachment to electronically excited molecules can occur with cross sections 10{sup 6} to 10{sup 7} times larger compared to ground state molecules. The study of electron-excited molecule interactions offers many experimental and theoretical challenges and opportunities and is both of fundamental and technological significance. 54 refs., 15 figs.

  19. Piezoelectric energy harvesting from broadband random vibrations (United States)

    Adhikari, S.; Friswell, M. I.; Inman, D. J.


    Energy harvesting for the purpose of powering low power electronic sensor systems has received explosive attention in the last few years. Most works using deterministic approaches focusing on using the piezoelectric effect to harvest ambient vibration energy have concentrated on cantilever beams at resonance using harmonic excitation. Here, using a stochastic approach, we focus on using a stack configuration and harvesting broadband vibration energy, a more practically available ambient source. It is assumed that the ambient base excitation is stationary Gaussian white noise, which has a constant power-spectral density across the frequency range considered. The mean power acquired from a piezoelectric vibration-based energy harvester subjected to random base excitation is derived using the theory of random vibrations. Two cases, namely the harvesting circuit with and without an inductor, have been considered. Exact closed-form expressions involving non-dimensional parameters of the electromechanical system have been given and illustrated using numerical examples.

  20. Monitoring vibrations

    Energy Technology Data Exchange (ETDEWEB)

    Tiryaki, B. [Hacettepe University (Turkey). Dept. of Mining Engineering


    The paper examines the prediction and optimisation of machine vibrations in longwall shearers. Underground studies were carried out at the Middle Anatolian Lignite Mine, between 1993 and 1997. Several shearer drums with different pick lacing arrangements were designed and tested on double-ended ranging longwall shearers employed at the mine. A computer program called the Vibration Analysis Program (VAP) was developed for analysing machine vibrations in longwall shearers. Shearer drums that were tested underground, as well as some provided by leading manufacturers, were analyzed using these programs. The results of the experiments and computer analyses are given in the article. 4 refs., 9 figs.

  1. Stress analysis of vibrating pipelines (United States)

    Zachwieja, Janusz


    The pipelines are subject to various constraints variable in time. Those vibrations, if not monitored for amplitude and frequency, may result in both the fatigue damage in the pipeline profile at high stress concentration and the damage to the pipeline supports. If the constraint forces are known, the system response may be determined with high accuracy using analytical or numerical methods. In most cases, it may be difficult to determine the constraint parameters, since the industrial pipeline vibrations occur due to the dynamic effects of the medium in the pipeline. In that case, a vibration analysis is a suitable alternative method to determine the stress strain state in the pipeline profile. Monitoring the pipeline vibration levels involves a comparison between the measured vibration parameters and the permissible values as depicted in the graphs for a specific pipeline type. Unfortunately, in most cases, the studies relate to the petrochemical industry and thus large diameter, long and straight pipelines. For a pipeline section supported on both ends, the response in any profile at the entire section length can be determined by measuring the vibration parameters at two different profiles between the pipeline supports. For a straight pipeline section, the bending moments, variable in time, at the ends of the analysed section are a source of the pipe excitation. If a straight pipe section supported on both ends is excited by the bending moments in the support profile, the starting point for the stress analysis are the strains, determined from the Euler-Bernoulli equation. In practice, it is easier to determine the displacement using the experimental methods, since the factors causing vibrations are unknown. The industrial system pipelines, unlike the transfer pipelines, are straight sections at some points only, which makes it more difficult to formulate the equation of motion. In those cases, numerical methods can be used to determine stresses using the

  2. Vibration response of misaligned rotors (United States)

    Patel, Tejas H.; Darpe, Ashish K.


    Misalignment is one of the common faults observed in rotors. Effect of misalignment on vibration response of coupled rotors is investigated in the present study. The coupled rotor system is modelled using Timoshenko beam elements with all six dof. An experimental approach is proposed for the first time for determination of magnitude and harmonic nature of the misalignment excitation. Misalignment effect at coupling location of rotor FE model is simulated using nodal force vector. The force vector is found using misalignment coupling stiffness matrix, derived from experimental data and applied misalignment between the two rotors. Steady-state vibration response is studied for sub-critical speeds. Effect of the types of misalignment (parallel and angular) on the vibration behaviour of the coupled rotor is examined. Along with lateral vibrations, axial and torsional vibrations are also investigated and nature of the vibration response is also examined. It has been found that the misalignment couples vibrations in bending, longitudinal and torsional modes. Some diagnostic features in the fast Fourier transform (FFT) of torsional and longitudinal response related to parallel and angular misalignment have been revealed. Full spectra and orbit plots are effectively used to reveal the unique nature of misalignment fault leading to reliable misalignment diagnostic information, not clearly brought out by earlier studies.

  3. Vibrational Diver (United States)

    Kozlov, Victor; Ivanova, Alevtina; Schipitsyn, Vitalii; Stambouli, Moncef


    The paper is concerned with dynamics of light solid in cavity with liquid subjected to rotational vibration in the external force field. New vibrational phenomenon - diving of a light cylinder to the cavity bottom is found. The experimental investigation of a horizontal annulus with a partition has shown that under vibration a light body situated in the upper part of the layer is displaced in a threshold manner some distance away from the boundary. In this case the body executes symmetric tangential oscillations. An increase of the vibration intensity leads to a tangential displacement of the body near the external boundary. This displacement is caused by the tangential component of the vibrational lift force, which appears as soon as the oscillations lose symmetry. In this case the trajectory of the body oscillatory motion has the form of a loop. The tangential lift force makes stable the position of the body on the inclined section of the layer and even in its lower part. A theoretical interpretation has been proposed, which explains stabilization of a quasi-equilibrium state of a light body near the cavity bottom in the framework of vibrational hydromechanics.

  4. Excited states

    CERN Document Server

    Lim, Edward C


    Excited States, Volume I reviews radiationless transitions, phosphorescence microwave double resonance through optical spectra in molecular solids, dipole moments in excited states, luminescence of polar molecules, and the problem of interstate interaction in aromatic carbonyl compounds. The book discusses the molecular electronic radiationless transitions; the double resonance techniques and the relaxation mechanisms involving the lowest triplet state of aromatic compounds; as well as the optical spectra and relaxation in molecular solids. The text also describes dipole moments and polarizab

  5. Analysis of motion of inverted pendulum with vibrating suspension axis at low-frequency excitation as an illustration of a new approach for solving equations without explicit small parameter

    DEFF Research Database (Denmark)

    Sorokin, Vladislav


    In the classical papers (see, e.g. P.L. Kapitsa, Pendulum with vibrating axis of suspension. Usp. Fiz. Nauk 44 1 (1954) 7-20 (in Russian)) motion of pendulum with vibrating suspension axis was considered in the case when frequency of external loading is much higher than the natural frequency...... of the pendulum in the absence of this loading. The present paper is concerned with the analysis of inverted pendulums motion at unconventional values of parameters. Case when frequency of external loading and the natural frequency of the pendulum in the absence of this loading are of the same order is studied...

  6. Excitation mechanism and thermal emission quenching of Tb ions in silicon rich silicon oxide thin films grown by plasma-enhanced chemical vapour deposition—Do we need silicon nanoclusters?

    Energy Technology Data Exchange (ETDEWEB)

    Podhorodecki, A., E-mail:; Golacki, L. W.; Zatryb, G.; Misiewicz, J. [Institute of Physics, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370 Wroclaw (Poland); Wang, J.; Jadwisienczak, W. [School of EECS, Ohio University, Stocker Center 363, Athens, Ohio 45701 (United States); Fedus, K. [Institute of Physics, Nicholas Copernicus University, Grudziadzka 5/7, 87-100 Torun (Poland); Wojcik, J.; Wilson, P. R. J.; Mascher, P. [Department of Engineering Physics and Centre for Emerging Device Technologies, McMaster University, 1280 Main St. W, Hamilton, Ontario L8S4L7 (Canada)


    In this work, we will discuss the excitation and emission properties of Tb ions in a Silicon Rich Silicon Oxide (SRSO) matrix obtained at different technological conditions. By means of electron cyclotron resonance plasma-enhanced chemical vapour deposition, undoped and doped SRSO films have been obtained with different Si content (33, 35, 39, 50 at. %) and were annealed at different temperatures (600, 900, 1100 °C). The samples were characterized optically and structurally using photoluminescence (PL), PL excitation, time resolved PL, absorption, cathodoluminescence, temperature dependent PL, Rutherford backscattering spectrometry, Fourier transform infrared spectroscopy and positron annihilation lifetime spectroscopy. Based on the obtained results, we discuss how the matrix modifications influence excitation and emission properties of Tb ions.

  7. Vibrational sum‐frequency generation as a probe for composition, chemical reactivity, and film formation dynamics of the sea surface nanolayer

    National Research Council Canada - National Science Library

    Laβ, Kristian; Kleber, Joscha; Friedrichs, Gernot


    Vibrational Sum Frequency Generation (VSFG) is a surface sensitive nonlinear laser spectroscopic technique, which has been widely used in physics and physical chemistry to investigate interface processes and heterogeneous chemistry...

  8. Stroboscopic shearography for vibration analysis (United States)

    Steinchen, Wolfgang; Kupfer, Gerhard; Maeckel, Peter; Voessing, Frank


    Digital Shearography, a laser interferometric technique in conjunction with the digital image processing, has the potential for vibration analysis due to its simple optical system and insensitivity against small rigid body motions. This paper will focus on its recent developments for vibration analysis and for nondestructive testing (NDT) by dynamic (harmonical) excitation. With the introduction of real time observation using automatically refreshing reference frame, both small and large rigid body motions are greatly suppressed. The development of a smaller and more mobile measuring device in conjunction with a user guided comfortable program Shearwin enables the digital shearography to be applied easily as an industrial online testing tool.

  9. Springing response due to bidirectional wave excitation

    DEFF Research Database (Denmark)

    Vidic-Perunovic, Jelena


    Springing is a two-node high frequency resonant vibration of the hull induced by unsteady wave pressure field on the hull. The excitation force may be rather complex - any wave activity (or their combination) in the Ocean matching the two-node natural hull vibration frequency. With some ship...... designs the hull natural frequency may get low enough that the corresponding level of excitation energy becomes large. Springing vibration negatively influences the fatigue life of the ship but, paradoxically, it still doesn't get much attention of the technical society. Usually, non-linear hydroelastic...... theories deal with the unidirectional wave excitation. This is quite standard. The problem is how to include more than one directional wave systems described by a wave spectrum with arbitrary heading. The main objective of the present work has been to account for the additional second-order springing...

  10. Vibration Transmission in a Multi-Storey Lightweight Building

    DEFF Research Database (Denmark)

    Niu, Bin; Andersen, Lars Vabbersgaard; Kiel, Nikolaj


    This paper develops a parametric modelling and analysis approach to investigate the vibration transmission in lightweight buildings. The main focus of the research is to investigate the influence of geometry and configuration of the building on the vibration transmission. A building with a single...... the modelling of different connections between panels in the building [2]. Using this parametric building model, free vibration analysis is first performed to obtain the distribution of Eigen frequencies of the building. Then the forced vibration of the building subjected to a mechanical excitation is analysed...... to investigate the transmission of vibration. The influence of different excitation frequencies on the vibration transmission is studied and discussed. The vibration response in two different receiving rooms, one near the source and one far from the source, is illustrated and discussed for the various geometric...

  11. Theoretical estimation of the vibrational temperatures of N2 molecules in the ionosphere and in the laboratory simulated plasma (United States)

    Kalpuri, K. S.; Oyama, K.-I.


    The vibrational temperature of excited nitrogen molecules (N2) are estimated theoretically for the case of ionosphere as well as for the lab simulated plasma, considering the various chemical reactions leading to the production and loss of N2 molecules. It was found that even in the case when quenching of the excited molecules by O and CO2 is considered, the vibrational temperature, T sub v, is higher than the neutral temperature, T sub n, below about 105 km but the difference decreases and about 120 km, the value of T sub v is less than T sub n. However, for no quenching case, the vibrational temperature can be as high as 1600 K at 150 km. The vibrational temperature for the lab simulated plasma on the other hand was found to be high (1500 K or more), the absolute value being dependent upon the concentration of O2 in the gas mixture taken and the intensity of UV light used for excitation of nitrogen molecules.

  12. The resonance Raman excitation profile of lutein (United States)

    Hoskins, L. C.

    The resonance Raman excitation profiles for the ν 1, ν 2 and ν 3 vibrations of lutein in acetone, toluene and carbon disulfide solvents have been measured. The results are interpreted in terms of a three-mode vibrational theory which includes both homogeneous and inhomogeneous broadening effects. Excellent agreement between calculated and observed excitation profiles and visible spectra was found in acetone and toluene, but the results in carbon disulfide indicate a possible breakdown in the three-mode model. The major broadening mechanism is homogeneous, with about a 25% contribution from inhomogeneous broadening.

  13. Competing Deactivation Channels for Excited π-Stacked Cytosines

    Directory of Open Access Journals (Sweden)

    Shuai Yuan


    Full Text Available The deactivation of π-stacked cytosine molecules following excitation by ultrashort laser pulses was studied using semiclassical dynamics simulations. Another deactivation channel was found to compete with a previously reported path that led to dimerization. For both pathways, the initial excited state was found to form a charge-separated neutral exciton state, which forms an excimer state by charge transfer. When the interbase distance becomes less than 3 Å, charge recombination occurs due to strong intermolecular interaction, ultimately leading to an avoided crossing. Results indicate that the C2–N1–C6–C5 and C2′–N1′–C6′–C5′ dihedral angles play a significant role in the vibronic coupling between the highest occupied molecular orbital (HOMO and the lowest unoccupied molecular orbital (LUMO. Vibrational energy distribution determines the fate of the excimer at the avoided crossing. Higher-amplitude vibration of C5 or C6 atoms leads to a nonadiabatic transition to the electronic ground state (a photophysical pathway; otherwise, a chemical reaction leading to the formation of cyclobutane type dimer occurs as found in earlier studies. The S1 and S0 potential energy surfaces calculated at TD-DFT level and the simulated trajectories were found to be consistent with CASPT2 results.

  14. Vibrating minds

    CERN Document Server


    Ed Witten is one of the leading scientists in the field of string theory, the theory that describes elementary particles as vibrating strings. This week he leaves CERN after having spent a few months here on sabbatical. His wish is that the LHC will unveil supersymmetry.

  15. High-resolution spectroscopy of jet-cooled 1,1'-diphenylethylene: electronically excited and ionic states of a prototypical cross-conjugated system. (United States)

    Smolarek, Szymon; Vdovin, Alexander; Rijs, Anouk; van Walree, Cornelis A; Zgierski, Marek Z; Buma, Wybren J


    The photophysics of a prototypical cross-conjugated π-system, 1,1'-diphenylethylene, have been studied using high-resolution resonance enhanced multiphoton ionization excitation spectroscopy and zero kinetic energy photoelectron spectroscopy, in combination with advanced ab initio calculations. We find that the excitation spectrum of S(1) displays extensive vibrational progressions that we identify to arise from large changes in the torsional angles of the phenyl rings upon electronic excitation. The extensive activity of the antisymmetric inter-ring torsional vibration provides conclusive evidence for a loss of symmetry upon excitation, leading to an inequivalence of the two phenyl rings. Nonresonant zero kinetic energy photoelectron spectroscopy from the ground state of the neutral molecule to the ground state of the radical cation, on the other hand, demonstrates that upon ionization symmetry is retained, and that the geometry changes are considerably smaller. Apart from elucidating how removal of an electron affects the structure of the molecule, these measurements provide an accurate value for the adiabatic ionization energy (65274 ± 1 cm(-1) (8.093 eV)). Zero kinetic energy photoelectron spectra obtained after excitation of vibronic levels in S(1) confirm these conclusions and provide us with an extensive atlas of ionic vibronic energy levels. For higher excitation energies the excitation spectrum of S(1) becomes quite congested and shows unexpected large intensities. Ab initio calculations strongly suggest that this is caused by a conical intersection between S(1) and S(2). © 2011 American Chemical Society

  16. Spin-isospin excitations in the A=58 mass region

    Energy Technology Data Exchange (ETDEWEB)

    Bes, D.R.; Civitarese, O. [Lab. Tandar, C, 4C. Bs.As. Argentina, Deparment of Physics, University of La Plata, c.c. 67 1900, La Plata (Argentina)


    The experimental information on spin-isospin excitations around the nucleus {sup 56}Ni is analyzed by using isoscalar and isovector pairing vibrations, Gamow-Teller modes, and their couplings. (Author)

  17. Vibration mode shape control by prestressing (United States)

    Holnicki-Szulc, Jan; Haftka, Raphael T.


    A procedure is described for reducing vibration at sensitive locations on a structure, by induced distortions. The emphasis is placed on the excitation in a narrow frequency band, so that only a small number of vibration modes contribute to the intensity of the forced response. The procedure is demonstrated on an antenna truss example, showing that, with repeated frequencies, it is very easy to move nodal lines of one of the modes.

  18. Actual behaviour of a ball vibration absorber

    Czech Academy of Sciences Publication Activity Database

    Pirner, Miroš


    Roč. 90, č. 8 (2002), s. 987-1005 ISSN 0167-6105 R&D Projects: GA ČR(CZ) GV103/96/K034 Institutional support: RVO:68378297 Keywords : TV towers * wind-excited vibrations * vibration absorbers * pendulum absorber Subject RIV: JM - Building Engineering Impact factor: 0.513, year: 2002

  19. Human comfort in relation to sinusoidal vibration (United States)

    Jones, B.; Rao, B. K. N.


    An investigation was made to assess the overall subjective comfort levels to sinusoidal excitations over the range 1 to 19 Hz using a two axis electrohydraulic vibration simulator. Exposure durations of 16 minutes, 25 minutes, 1 hour, and 2.5 hours have been considered. Subjects were not exposed over such durations, but were instructed to estimate the overall comfort levels preferred had they been constantly subjected to vibration over such durations.

  20. Vibrations of Damaged Functionally Graded Cantilever Beams (United States)

    Byrd, Larry W.; Birman, Victor


    The paper discusses closed-form solutions of the problems of free and forced vibrations of a functionally graded cantilever FGM beam with and without damage. The mode of damage considered in the paper is represented by cracks that are perpendicular to the axis of the beam. Notably, such mode of damage was observed in experiments on representative FGM beams. Forced vibrations considered in the paper were generated by a kinematic excitation of the clamped end of the beam.

  1. Excited Delirium

    Directory of Open Access Journals (Sweden)

    Takeuchi, Asia


    Full Text Available Excited (or agitated delirium is characterized by agitation, aggression, acute distress and sudden death, often in the pre-hospital care setting. It is typically associated with the use of drugs that alter dopamine processing, hyperthermia, and, most notably, sometimes with death of the affected person in the custody of law enforcement. Subjects typically die from cardiopulmonary arrest, although the cause is debated. Unfortunately an adequate treatment plan has yet to be established, in part due to the fact that most patients die before hospital arrival. While there is still much to be discovered about the pathophysiology and treatment, it is hoped that this extensive review will provide both police and medical personnel with the information necessary to recognize and respond appropriately to excited delirium. [West J Emerg Med. 2011;12(1:77-83.

  2. Excited state Intramolecular Proton Transfer in Anthralin

    DEFF Research Database (Denmark)

    Møller, Søren; Andersen, Kristine B.; Spanget-Larsen, Jens


    Quantum chemical calculations performed on anthralin (1,8-dihydroxy-9(10H)-anthracenone) predict the possibility of an excited-state intramolecular proton transfer process. Fluorescence excitation and emission spectra of the compound dissolved in n-hexane at ambient temperature results in an unus......Quantum chemical calculations performed on anthralin (1,8-dihydroxy-9(10H)-anthracenone) predict the possibility of an excited-state intramolecular proton transfer process. Fluorescence excitation and emission spectra of the compound dissolved in n-hexane at ambient temperature results......, associated with an excited-state intramolecular proton transfer process....

  3. FT-Raman, FT-IR, UV spectroscopic, NBO and DFT quantum chemical study on the molecular structure, vibrational and electronic transitions of clopidogrel hydrogen sulfate form 1: A comparison to form 2 (United States)

    Srivastava, Anubha; Mishra, Rashmi; Tandon, Poonam; Bansal, A. K.


    Clopidogrel hydrogen sulfate (+)-(S)-(2-chlorophenyl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-acetate sulfate (1:1), is a selective adenosine diphosphate (ADP) receptor antagonist often used in the treatment of coronary artery, peripheral vascular and cerebrovascular diseases. In the present communication, a comparative study of two polymorphic forms (forms 1 and 2) of clopidogrel hydrogen sulfate (CLP) has been reported. There is difference in conformation and intermolecular hydrogen bonding pattern of two forms. These differences are nicely reflected in the vibrational spectra. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands of CLP form 1 are interpreted with the aid of structure optimizations and normal mode analysis based on ab initio HF and DFT method employing 6-311++G(d,p) basis. Polymorphism in CLP have been studied using various characterization tools like FT-Raman, FT-IR spectroscopy and DSC in combination with the quantum chemical calculations. UV-vis spectroscopic studies along with HOMO-LUMO analysis of both polymorphs were performed. The solvent effect calculated by TD-DFT/IEF-PCM/6-31G model results complements with the experimental findings. Stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

  4. Localized Surface Plasmons in Vibrating Graphene Nanodisks

    DEFF Research Database (Denmark)

    Wang, Weihua; Li, Bo-Hong; Stassen, Erik


    in graphene disks have the additional benefit to be highly tunable via electrical stimulation. Mechanical vibrations create structural deformations in ways where the excitation of localized surface plasmons can be strongly modulated. We show that the spectral shift in such a scenario is determined...... by a complex interplay between the symmetry and shape of the modal vibrations and the plasmonic mode pattern. Tuning confined modes of light in graphene via acoustic excitations, paves new avenues in shaping the sensitivity of plasmonic detectors, and in the enhancement of the interaction with optical emitters...

  5. Vibrational Cooling in A Cold Ion Trap: Vibrationally Resolved Photoelectron Spectroscopy of Cold C60- Anions

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xue B.; Woo, Hin-koon; Wang, Lai S.


    We demonstrate vibrational cooling of anions via collisions with a background gas in an ion trap attached to a cryogenically controlled cold head (10 ? 400 K). Photoelectron spectra of vibrationally cold C60- anions, produced by electrospray ionization and cooled in the cold ion trap, have been obtained. Relative to spectra taken at room temperature, vibrational hot bands are completely eliminated, yielding well resolved vibrational structures and a more accurate electron affinity for neutral C60. The electron affinity of C60 is measured to be 2.683 ? 0.008 eV. The cold spectra reveal complicated vibrational structures for the transition to the C60 ground state due to the Jahn-Teller effect in the ground state of C60-. Vibrational excitations in the two Ag modes and eight Hg modes are observed, providing ideal data to assess the vibronic couplings in C60-.

  6. Structural dynamics in complex liquids studied with multidimensional vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Tokmakoff, Andrei [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)


    The development of new sustainable energy sources is linked to our understanding of the molecular properties of water and aqueous solutions. Energy conversion, storage, and transduction processes, particularly those that occur in biology, fuel cells, and batteries, make use of water for the purpose of moving energy in the form of charges and mediating the redox chemistry that allows this energy to be stored as and released from chemical bonds. To build our fundamental knowledge in this area, this project supports work in the Tokmakoff group to investigate the molecular dynamics of water’s hydrogen bond network, and how these dynamics influence its solutes and the mechanism of proton transport in water. To reach the goals of this grant, we developed experiments to observe molecular dynamics in water as directly as possible, using ultrafast multidimensional vibrational spectroscopy. We excite and probe broad vibrational resonances of water, molecular solutes, and protons in water. By correlating how molecules evolve from an initial excitation frequency to a final frequency, we can describe the underlying molecular dynamics. Theoretical modeling of the data with the help of computational spectroscopy coupled with molecular dynamics simulations provided the atomistic insight in these studies.

  7. High Energy Vibration for Gas Piping (United States)

    Lee, Gary Y. H.; Chan, K. B.; Lee, Aylwin Y. S.; Jia, ShengXiang


    In September 2016, a gas compressor in offshore Sarawak has its rotor changed out. Prior to this change-out, pipe vibration study was carried-out by the project team to evaluate any potential high energy pipe vibration problems at the compressor’s existing relief valve downstream pipes due to process condition changes after rotor change out. This paper covers high frequency acoustic excitation (HFAE) vibration also known as acoustic induced vibration (AIV) study and discusses detailed methodologies as a companion to the Energy Institute Guidelines for the avoidance of vibration induced fatigue failure, which is a common industry practice to assess and mitigate for AIV induced fatigue failure. Such detailed theoretical studies can help to minimize or totally avoid physical pipe modification, leading to reduce offshore plant shutdown days to plant shutdowns only being required to accommodate gas compressor upgrades, reducing cost without compromising process safety.

  8. Collective excitations in deformed alkali metal clusters

    Energy Technology Data Exchange (ETDEWEB)

    Lipparini, E.; Stringari, S. (Trento Univ. (Italy). Dipartimento di Fisica Istituto Nazionale di Fisica Nucleare, Povo (Italy). Gruppo Collegato di Trento)


    A theoretical study of collective excitations in deformed metal clusters is presented. Sum rules are used to study the splittings of the dipole surface plasma resonance originating from the cluster deformation. The vibrating potential model is developed and used to predict the occurrence of a low lying collective mode of orbital magnetic nature. (orig.).

  9. Collective excitations in deformed alkali metal clusters (United States)

    Lipparini, Enrico; Stringari, Sandro


    A theoretical study of collective excitations in deformed metal clusters is presented. Sum rules are used to study the splittings of the dipole surface plasma resonance originating from the cluster deformation. The vibrating potential model is developed and used to predict the occurrence of a low lying collective mode of orbital magnetic nature.

  10. White noise excitation of road vehicle structures

    Indian Academy of Sciences (India)

    Heave and pitch motions of road vehicle structures affect the comfort and the safety of passengers. Excitation of these vertical vibrations is due to road surface roughness. Road vehicle structures are modelled as mechanical systems characterized by their inertia, damping and stiffness, and represented as state equations.


    CERN Multimedia

    Medical Service


    It is reminded that all persons who use chemicals must inform CERN's Chemistry Service (TIS-GS-GC) and the CERN Medical Service (TIS-ME). Information concerning their toxicity or other hazards as well as the necessary individual and collective protection measures will be provided by these two services. Users must be in possession of a material safety data sheet (MSDS) for each chemical used. These can be obtained by one of several means : the manufacturer of the chemical (legally obliged to supply an MSDS for each chemical delivered) ; CERN's Chemistry Service of the General Safety Group of TIS ; for chemicals and gases available in the CERN Stores the MSDS has been made available via EDH either in pdf format or else via a link to the supplier's web site. Training courses in chemical safety are available for registration via HR-TD. CERN Medical Service : TIS-ME :73186 or Chemistry Service : TIS-GS-GC : 78546

  12. Symmetry characterization of electrons and lattice excitations

    Directory of Open Access Journals (Sweden)

    Schober H.


    Full Text Available Symmetry concerns all aspects of a physical system from the electronic orbitals to structural and magnetic excitations. In this article we will try to elaborate the fundamental connection between symmetry and excitations. As excitations are manyfold in physical systems it is impossible to treat them exhaustively. We thus concentrate on the two topics of Bloch electrons and phonons. These two examples are complementary in the sense that Bloch electrons describe single particles in an external periodic potential while phonons exemplify a decoupled system of interacting particles. The way we develop the argument gives as by-product a short account of molecular orbitals and molecular vibrations.

  13. Vibration-rotation-tunneling dynamics in small water clusters

    Energy Technology Data Exchange (ETDEWEB)

    Pugliano, Nick [Univ. of California, Berkeley, CA (United States)


    The goal of this work is to characterize the intermolecular vibrations of small water clusters. Using tunable far infrared laser absorption spectroscopy, large amplitude vibration-rotation-tunneling (VRT) dynamics in vibrationally excited states of the water dimer and the water trimer are investigated. This study begins with the measurement of 12 VRT subbands, consisting of approximately 230 transitions, which are assigned to an 82.6 cm-1 intermolecular vibration of the water dimer-d4. Each of the VRT subbands originate from Ka''=0 and terminate in either Ka'=0 or 1. These data provide a complete characterization of the tunneling dynamics in the vibrationally excited state as well as definitive symmetry labels for all VRT energy levels. Furthermore, an accurate value for the A' rotational constant is found to agree well with its corresponding ground state value. All other excited state rotational constants are fitted, and discussed in terms of the corresponding ground state constants. In this vibration, the quantum tunneling motions are determined to exhibit large dependencies with both the Ka' quantum number and the vibrational coordinate, as is evidenced by the measured tunneling splittings. The generalized internal-axis-method treatment which has been developed to model the tunneling dynamics, is considered for the qualitative description of each tunneling pathway, however, the variation of tunneling splittings with vibrational excitation indicate that the high barrier approximation does not appear to be applicable for this vibrational coordinate. The data are consistent with a motion possessing a' symmetry, and the vibration is assigned as the v12 acceptor bending coordinate. This assignment is in agreement with the vibrational symmetry, the resultsof high level ab initio calculations, and preliminary data assigned to the analogous vibration in the D2

  14. Vibration-rotation-tunneling dynamics in small water clusters

    Energy Technology Data Exchange (ETDEWEB)

    Pugliano, N.


    The goal of this work is to characterize the intermolecular vibrations of small water clusters. Using tunable far infrared laser absorption spectroscopy, large amplitude vibration-rotation-tunneling (VRT) dynamics in vibrationally excited states of the water dimer and the water trimer are investigated. This study begins with the measurement of 12 VRT subbands, consisting of approximately 230 transitions, which are assigned to an 82.6 cm[sup [minus]1] intermolecular vibration of the water dimer-d[sub 4]. Each of the VRT subbands originate from K[sub a][double prime]=0 and terminate in either K[sub a][prime]=0 or 1. These data provide a complete characterization of the tunneling dynamics in the vibrationally excited state as well as definitive symmetry labels for all VRT energy levels. Furthermore, an accurate value for the A[prime] rotational constant is found to agree well with its corresponding ground state value. All other excited state rotational constants are fitted, and discussed in terms of the corresponding ground state constants. In this vibration, the quantum tunneling motions are determined to exhibit large dependencies with both the K[sub a][prime] quantum number and the vibrational coordinate, as is evidenced by the measured tunneling splittings. The generalized internal-axis-method treatment which has been developed to model the tunneling dynamics, is considered for the qualitative description of each tunneling pathway, however, the variation of tunneling splittings with vibrational excitation indicate that the high barrier approximation does not appear to be applicable for this vibrational coordinate. The data are consistent with a motion possessing a[prime] symmetry, and the vibration is assigned as the [nu][sub 12] acceptor bending coordinate. This assignment is in agreement with the vibrational symmetry, the resultsof high level ab initio calculations, and preliminary data assigned to the analogous vibration in the D[sub 2]O-DOH isotopomer.

  15. Active hard mount vibration isolation for precision equipment

    NARCIS (Netherlands)

    Tjepkema, D.


    Floor vibrations and acoustic excitation may limit the performance of precision equipment, that is used for example to produce computer chips or to make images of very tiny structures. Therefore, it is common to mount a vibration isolator in the suspension of such equipment to isolate it from these

  16. Large amplitude forced vibration analysis of cross-beam system ...

    African Journals Online (AJOL)

    Large amplitude forced vibration behaviour of cross-beam system under harmonic excitation is studied, incorporating the effect of geometric non-linearity. The forced vibration analysis is carried out in an indirect way, in which the dynamic system is assumed to satisfy the force equilibrium condition at peak load value, thus ...

  17. Cost-effective and detailed modelling of compressor manifold vibrations

    NARCIS (Netherlands)

    Eijk, A.; Egas, G.; Smeulers, J.P.M.


    In systems with large reciprocating compressors, so-called compressor manifold vibrations can contribute to fatigue failure of the pipe system. These vibrations are excited by pulsation-induced forces and by forces generated by the compressor. This paper describes an advanced and accurate method for

  18. A rotary ultrasonic motor using bending vibration transducers. (United States)

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


    A rotary ultrasonic motor using bending vibration transducers is proposed. In each transducer, two orthogonal bending vibrations are superimposed and an elliptical trajectory is generated at the driving foot. Typical output of the prototype is a no-load speed of 58 rpm and maximum torque of 9·5 Nm under an exciting voltage of 200 V(rms).

  19. The vibrational structure of (E,E’)-1,4-diphenyl-1,3-butadiene. Linear dichroism FTIR spectroscopy and quantum chemical calculations

    DEFF Research Database (Denmark)

    Hansen, Bjarke Knud Vilster; Møller, Søren; Spanget-Larsen, Jens


    The title compound (DPB) was investigated by FTIR spectroscopy in liquid solutions and by FTIR linear dichroism (LD) measurements on samples aligned in stretched polyethylene. The LD data provided experimental assignments of molecular transition moment directions and vibrational symmetries for more...... of a nearly complete assignment of the IR active fundamentals of DPB, involving reassignment of a number of transitions. In addition, previously published Raman spectra of DPB were well predicted by the B3LYP/cc-pVTZ calculations....

  20. Urban vibrations

    DEFF Research Database (Denmark)

    Morrison, Ann; Knudsen, L.; Andersen, Hans Jørgen


      lab   studies   in   that   we   found   a   decreased   detection   rate   in   busy   environments.   Here   we   test   with   a   much   larger   sample   and   age   range,   and   contribute   with   the   first   vibration  sensitivity  testing  outside  the  lab  in  an  urban   public...

  1. Ultrafast excited state dynamics in 9,9'-bifluorenylidene. (United States)

    Conyard, Jamie; Heisler, Ismael A; Browne, Wesley R; Feringa, Ben L; Amirjalayer, Saeed; Buma, Wybren Jan; Woutersen, Sander; Meech, Stephen R


    9,9'-Bifluorenylidene has been proposed as an alternative and flexible electron acceptor in organic photovoltaic cells. Here we characterize its excited state properties and photokinetics, combining ultrafast fluorescence and transient IR measurements with quantum chemical calculations. The fluorescence decay is ultrafast (sub-100 fs) and remarkably independent of viscosity. This suggests that large scale structure change is not the primary relaxation mode. The ultrafast decay populates a dark state characterized by distinct vibrational and electronic spectra. This state decays with a 6 ps time constant to a hot ground state that ultimately populates the initial state with a 20 ps time constant; these times are also insensitive to solvent viscosity. No metastable intermediate structures are resolved in the photocycle after population of the dark state. The implications of these results for the operation of 9,9'-bifluorenylidene as an electron acceptor and as a potential molecular switch are discussed.

  2. Coriolis mass flow meter using contactless excitation and detection

    NARCIS (Netherlands)

    Mehendale, A.; Lotters, Joost Conrad; Lötters, Joost Conrad; Zwikker, Jan Marinus


    A mass flowmeter of the Coriolis type with a tube through which a medium flows during operation and with excitation means for causing the entire tube or part thereof to perform a rotational vibration about a primary axis of rotation during operation. The excitation means are electromagnetic and

  3. Vibrational relaxation pathways of AI and AII modes in N-methylacetamide clusters

    NARCIS (Netherlands)

    Piatkowski, L.; Bakker, H.J.


    We studied the pathways of vibrational energy relaxation of the amide I (~1660 cm-1) and amide II (~1560 cm-1) vibrational modes of N-methylacetamide (NMA) in CCl4 solution using two-color femtosecond vibrational spectroscopy. We measured the transient spectral dynamics upon excitation of each of

  4. Design of a nonlinear torsional vibration absorber (United States)

    Tahir, Ammaar Bin

    Tuned mass dampers (TMD) utilizing linear spring mechanisms to mitigate destructive vibrations are commonly used in practice. A TMD is usually tuned for a specific resonant frequency or an operating frequency of a system. Recently, nonlinear vibration absorbers attracted attention of researchers due to some potential advantages they possess over the TMDs. The nonlinear vibration absorber, or the nonlinear energy sink (NES), has an advantage of being effective over a broad range of excitation frequencies, which makes it more suitable for systems with several resonant frequencies, or for a system with varying excitation frequency. Vibration dissipation mechanism in an NES is passive and ensures that there is no energy backflow to the primary system. In this study, an experimental setup of a rotational system has been designed for validation of the concept of nonlinear torsional vibration absorber with geometrically induced cubic stiffness nonlinearity. Dimensions of the primary system have been optimized so as to get the first natural frequency of the system to be fairly low. This was done in order to excite the dynamic system for torsional vibration response by the available motor. Experiments have been performed to obtain the modal parameters of the system. Based on the obtained modal parameters, the design optimization of the nonlinear torsional vibration absorber was carried out using an equivalent 2-DOF modal model. The optimality criterion was chosen to be maximization of energy dissipation in the nonlinear absorber attached to the equivalent 2-DOF system. The optimized design parameters of the nonlinear absorber were tested on the original 5-DOF system numerically. A comparison was made between the performance of linear and nonlinear absorbers using the numerical models. The comparison showed the superiority of the nonlinear absorber over its linear counterpart for the given set of primary system parameters as the vibration energy dissipation in the former is

  5. Vibration Analysis Based on Hammer Impact for Fouling Detection Using Microphone and Accelerometer as Sensors

    Directory of Open Access Journals (Sweden)

    Jaidilson Silva


    Full Text Available The easy detection of fouling in duct systems is a persistent problem and remains a relevant demand for the chemical, oil, food and pharmaceutical industries. The fouling process is the slow, unwanted layer deposition of heavy organic and other dissolved solid materials out of transported fluids or suspensions onto inner wall surfaces in fluid transport systems over an extended period of time. This work presents research results of vibrational hammer excitation for easy to use external non-invasive, non-destructive fouling detection in pipelines and other large scale duct systems. The main goal is the detection of inner pipe layer formation, and thickness estimation of the adsorbed material. Data were taken from the vibration amplitude variation in presence of an inner pipe fouling layer using acoustic accelerometer and microphone detection. The experimental set-up and achievable sensitivities and of the methods are outlined.

  6. Stick-Slip Analysis of a Drill String Subjected to Deterministic Excitation and Stochastic Excitation

    Directory of Open Access Journals (Sweden)

    Hongyuan Qiu


    Full Text Available Using a finite element model, this paper investigates the torsional vibration of a drill string under combined deterministic excitation and random excitation. The random excitation is caused by the random friction coefficients between the drill bit and the bottom of the hole and assumed as white noise. Simulation shows that the responses under random excitation become random too, and the probabilistic distribution of the responses at each discretized time instant is obtained. The two points, entering and leaving the stick stage, are examined with special attention. The results indicate that the two points become random under random excitation, and the distributions are not normal even when the excitation is assumed as Gaussian white noise.

  7. Flow-induced vibrations an engineering guide

    CERN Document Server

    Naudascher, Eduard


    Despite their variety, the vibration phenomena from many different engineering fields can be classified into a relatively few basic excitation mechanisms. The classification enables engineers to identify all possible sources of excitation in a given system and to assess potential dangers. This graduate-level text presents a synthesis of research results and practical experience from disparate fields in the form of engineering guidelines. It is particularly geared toward assessing the possible sources of excitation in a flow system, in identifying the actual danger spots, and in finding appropr

  8. The vibrational spectrum of the atoms in the grain boundaries of nanocrystalline Pd

    Energy Technology Data Exchange (ETDEWEB)

    Stuhr, U. [Paul Scherrer Inst. (PSI), Villigen (Switzerland); Wipf, H.; Hahn, H. [Technische Hochschule Darmstadt (Germany); Natter, H.; Hemperlmann, R. [Universitaet des Saarlandes, Saarbruecken (Germany); Andersen, K. [Institut Max von Laue - Paul Langevin (ILL), 38 - Grenoble (France)


    The vibrational excitations of the atoms in nanocrystalline Pd was investigated by neutron-time-of-flight spectroscopy. Hydrogen was used as a probe for the vibrations in the grain boundaries. The separation between the H and Pd vibrations was done by spin analysis. The results show that in the grain boundary the density of states of low energy excitations ({<=}5 meV) is drastically increased. (author) 3 figs., 3 refs.

  9. Photothermally excited force modulation microscopy for broadband nanomechanical property measurements

    Energy Technology Data Exchange (ETDEWEB)

    Wagner, Ryan, E-mail:; Killgore, Jason P. [Material Measurement Laboratory, National Institute of Standards and Technology, Boulder, Colorado 80305 (United States)


    We demonstrate photothermally excited force modulation microscopy (PTE FMM) for mechanical property characterization across a broad frequency range with an atomic force microscope (AFM). Photothermal excitation allows for an AFM cantilever driving force that varies smoothly as a function of drive frequency, thus avoiding the problem of spurious resonant vibrations that hinder piezoelectric excitation schemes. A complication of PTE FMM is that the sub-resonance cantilever vibration shape is fundamentally different compared to piezoelectric excitation. By directly measuring the vibrational shape of the cantilever, we show that PTE FMM is an accurate nanomechanical characterization method. PTE FMM is a pathway towards the characterization of frequency sensitive specimens such as polymers and biomaterials with frequency range limited only by the resonance frequency of the cantilever and the low frequency limit of the AFM.

  10. Exciting H2 Molecules for Graphene Functionalization

    DEFF Research Database (Denmark)

    Kyhl, Line; Bisson, Regis; Balog, Richard


    Hydrogen functionalization of graphene by exposure to vibrationally excited H2 molecules is investigated by combined scanning tunneling microscopy, high resolution electron energy loss spectroscopy, x-ray photoemission spectroscopy measurements and density functional theory calculations. The meas......Hydrogen functionalization of graphene by exposure to vibrationally excited H2 molecules is investigated by combined scanning tunneling microscopy, high resolution electron energy loss spectroscopy, x-ray photoemission spectroscopy measurements and density functional theory calculations....... The measurements reveal that vibrationally excited H2 molecules dissociatively adsorb on graphene on Ir(111) resulting in nano-patterned hydrogen functionalization structures. Calculations demonstrate that the presence of the Ir surface below the graphene lowers the H2 dissociative adsorption barrier and allows...... for the adsorption reaction at energies well below the dissociation threshold of the H-H bond. The first reacting H2 molecule must contain considerable vibrational energy to overcome the dissociative adsorption barrier. However, this initial adsorption further activates the surface resulting in reduced barriers...

  11. Theory of vibration protection

    CERN Document Server

    Karnovsky, Igor A


    This text is an advancement of the theory of vibration protection of mechanical systems with lumped and distributed parameters. The book offers various concepts and methods of solving vibration protection problems, discusses the advantages and disadvantages of different methods, and the fields of their effective applications. Fundamental approaches of vibration protection, which are considered in this book, are the passive, parametric and optimal active vibration protection. The passive vibration protection is based on vibration isolation, vibration damping and dynamic absorbers. Parametric vibration protection theory is based on the Shchipanov-Luzin invariance principle. Optimal active vibration protection theory is based on the Pontryagin principle and the Krein moment method. The book also contains special topics such as suppression of vibrations at the source of their occurrence and the harmful influence of vibrations on humans. Numerous examples, which illustrate the theoretical ideas of each chapter, ar...

  12. FT-IR, FT-Raman and DFT quantum chemical study on the molecular conformation, vibrational and electronic transitions of 1-(m-(trifluoromethyl)phenyl)piperazine. (United States)

    Prabavathi, N; Nilufer, A; Krishnakumar, V


    The FTIR and FT-Raman spectra of 1-(m-(trifluoromethyl)phenyl)piperazine [TFMPP] have been recorded in the region 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The optimized geometry, frequency and intensity of the vibrational bands of the compound was obtained by the density functional theory using 6-311++G(d,p) basis set. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. A detailed interpretation of the infrared and Raman spectra were also reported based on potential energy distribution (PED). UV-Vis spectrum of the compound was recorded and the electronic properties HOMO and LUMO energies were measured by TD-DFT approach. Furthermore, molecular electrostatic potential is performed and also the calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Copyright © 2013 Elsevier B.V. All rights reserved.

  13. Macrocycle and substituent vibrational modes of nonplanar nickel (II) octaethyltetraphenylporphyrin from its resonance Raman, near-infrared-excited FT Raman, and FT-IR spectra and deuterium isotope shifts

    Energy Technology Data Exchange (ETDEWEB)

    Stichternath, A.; Schweitzer-Stenner, R.; Dreybrodt, W. (Univ. of Bremen (Germany)); Mak, R.S.W.; Li, X.Y. (Hong Kong Univ. of Science and Technology (Hong Kong)); Sparks, L.D.; Shelnutt, J.A. (Sandia National Lab., Albuquerque, NM (United States) Univ. of New Mexico, Albuquerque (United States)); Medforth, C.J.; Smith, K.M. (Univ. of California, Davis (United States))


    We have employed Raman dispersion, FT Raman, and FT-IR spectroscopy to identify a large number of resonance Raman lines of Ni(II) octaethyltetraphenylporphyrin dissolved in CS[sub 2]. The Raman depolarization dispersion technique was used to derive the symmetry of the normal modes giving rise to the observed Raman lines. By combining this information and the already available normal coordinates of Ni(II) tetraphenylporphyrin and Ni(II) octaethylporphyrin, many of the Raman-modes of the macrocycle could be assigned. Some resonance-enhanced Raman lines were found to arise from vibrations of the ethyl and phenyl substituents. They were identified by comparing resonance Raman, FT Raman, and FT infrared spectra of the Ni(II) octaethyltetraphenylporphyrin and its d[sub 20] isotopomer. All Raman lines normally referred to as core-size markers are found to be significantly shifted to lower frequencies with respect to their positions in Ni(II) octaethylporphyrin, in accordance with earlier findings (Shelnutt et al., J. Am. Chem. Soc. 113, 4077, 1991). This suggests that the molecule is in a highly nonplanar conformation. This notion is further corroborated by the strong dispersion of the depolarization ratio observed for nearly all A[sub 1g] and A[sub 2g] modes of the macrocycle. 27 refs., 13 figs., 2 tabs.

  14. Electric field generated by axial longitudinal vibration modes of microtubule. (United States)

    Cifra, M; Pokorný, J; Havelka, D; Kucera, O


    Microtubules are electrically polar structures fulfilling prerequisites for generation of oscillatory electric field in the kHz to GHz region. Energy supply for excitation of elasto-electrical vibrations in microtubules may be provided from GTP-hydrolysis; motor protein-microtubule interactions; and energy efflux from mitochondria. We calculated electric field generated by axial longitudinal vibration modes of microtubules for random, and coherent excitation. In case of coherent excitation of vibrations, the electric field intensity is highest at the end of microtubule. The dielectrophoretic force exerted by electric field on the surrounding molecules will influence the kinetics of microtubule polymerization via change in the probability of the transport of charge and mass particles. The electric field generated by vibrations of electrically polar cellular structures is expected to play an important role in biological self-organization. 2010 Elsevier Ireland Ltd. All rights reserved.

  15. Vibrational and electronic spectroscopic studies of melatonin (United States)

    Singh, Gurpreet; Abbas, J. M.; Dogra, Sukh Dev; Sachdeva, Ritika; Rai, Bimal; Tripathi, S. K.; Prakash, Satya; Sathe, Vasant; Saini, G. S. S.


    We report the infrared absorption and Raman spectra of melatonin recorded with 488 and 632.8 nm excitations in 3600-2700 and 1700-70 cm-1 regions. Further, we optimized molecular structure of the three conformers of melatonin within density functional theory calculations. Vibrational frequencies of all three conformers have also been calculated. Observed vibrational bands have been assigned to different vibrational motions of the molecules on the basis of potential energy distribution calculations and calculated vibrational frequencies. Observed band positions match well with the calculated values after scaling except Nsbnd H stretching mode frequencies. It is found that the observed and calculated frequencies mismatch of Nsbnd H stretching is due to intermolecular interactions between melatonin molecules.

  16. Fundamental aspects of plasma chemical physics transport

    CERN Document Server

    Capitelli, Mario; Laricchiuta, Annarita


    Fundamental Aspects of Plasma Chemical Physics: Tranpsort develops basic and advanced concepts of plasma transport to the modern treatment of the Chapman-Enskog method for the solution of the Boltzmann transport equation. The book invites the reader to consider actual problems of the transport of thermal plasmas with particular attention to the derivation of diffusion- and viscosity-type transport cross sections, stressing the role of resonant charge-exchange processes in affecting the diffusion-type collision calculation of viscosity-type collision integrals. A wide range of topics is then discussed including (1) the effect of non-equilibrium vibrational distributions on the transport of vibrational energy, (2) the role of electronically excited states in the transport properties of thermal plasmas, (3) the dependence of transport properties on the multitude of Saha equations for multi-temperature plasmas, and (4) the effect of the magnetic field on transport properties. Throughout the book, worked examples ...

  17. Nonlinear Dynamical Analysis for the Cable Excited with Parametric and Forced Excitation

    Directory of Open Access Journals (Sweden)

    C. Z. Qian


    Full Text Available Considering the deck vibration effect on the cable in cable-stayed bridge, using nonlinear structure dynamics theory, the nonlinear dynamical equation for the stayed cable excited with deck vibration is proposed. Research shows that the vertical vibration of the deck has a combined parametric and forced excitation effect on the cable when the angle of the cable is taken into consideration. Using multiscale method, the 1/2 principle parametric resonance is studied and the bifurcation equation is obtained. Despite the parameters analysis, the bifurcation characters of the dynamical system are studied. At last, by means of numerical method and software MATHMATIC, the effect rules of system parameters to the dynamical behavior of the system are studied, and some useful conclusions are obtained.

  18. Imaging the surface stress and vibration modes of a microcantilever by laser beam deflection microscopy. (United States)

    Tamayo, Javier; Pini, Valerio; Kosaka, Prisicila; Martinez, Nicolas F; Ahumada, Oscar; Calleja, Montserrat


    There is a need for noninvasive techniques for simultaneous imaging of the stress and vibration mode shapes of nanomechanical systems in the fields of scanning probe microscopy, nanomechanical biological and chemical sensors and the semiconductor industry. Here we show a novel technique that combines a scanning laser, the beam deflection method and digital multifrequency excitation and analysis for simultaneous imaging of the static out-of-plane displacement and the shape of five vibration modes of nanomechanical systems. The out-of-plane resolution is at least 100 pm Hz⁻¹/² and the lateral resolution, which is determined by the laser spot size, is 1-1.5 μm. The capability of the technique is demonstrated by imaging the residual surface stress of a microcantilever together with the shape of the first 22 vibration modes. The vibration behavior is compared with rigorous finite element simulations. The technique is suitable for major improvements in the imaging of liquids, such as higher bandwidth and enhanced spatial resolution.

  19. Effect of detergents on the physico-chemical properties of skin stratum corneum: A two-photon excitation fluorescence microscopy study

    DEFF Research Database (Denmark)

    Bloksgaard, Maria; Brewer, Jonathan R.; Pashkovski, Eugene


    OBJECTIVE: Understanding the structural and dynamical features of skin is critical for advancing innovation in personal care and drug discovery. Synthetic detergent mixtures used in commercially available body wash products are thought to be less aggressive towards the skin barrier when compared...... to conventional detergents. The aim of this work is to comparatively characterize the effect of a mild synthetic cleanser mixture (SCM) and sodium dodecyl sulphate (SDS) on the hydration state of the intercellular lipid matrix and on proton activity of excised skin stratum corneum (SC). METHOD: Experiments were...... performed using two-photon excitation fluorescence microscopy. Fluorescent images of fluorescence reporters sensitive to proton activity and hydration of SC were obtained in excised skin and examined in presence and absence of SCM and SDS detergents. RESULTS: Hydration of the intercellular lipid matrix...

  20. Octupole vibration in the superdeformed {sup 196}Pb nucleus; Vibration octupolaire dans le noyau superdeforme {sup 196}Pb

    Energy Technology Data Exchange (ETDEWEB)

    Bouneau, S.; Azaiez, F.; Duprat, J. [Experimental Research Division, Inst. de Physique Nucleaire, Paris-11 Univ., 91 - Orsay (France)] [and others


    The study of the superdeformed (SD) {sup 196}Pb nucleus has been revisited using the EUROGAM phase 2 spectrometer. All the three observed excited SD bands were found to decay to the Yrast SD band through, presumably, E1 transitions, allowing relative spin and excited energy assignments. Comparisons with calculation using the random phase approximation suggests that all three excited bands can be interpreted as octupole vibrational structures. (authors) 5 refs., 1 fig.

  1. Structural and acoustic response due to excitation from ship stern: overview and suggestions for future research

    Directory of Open Access Journals (Sweden)

    HUA Hongxing


    Full Text Available Several decades after the development of acoustic stealth technology for ships, there remains an urgent necessity to reduce low frequency structural and acoustic response due to excitation from the stern. This paper reviews research into the coupled vibration and acoustic problems of the sterns of vessels. Attention is especially paid to three key aspects: the characteristics of propeller forces, the vibration-acoustic signatures of coupled propeller-shaft-hull systems, and vibration/noise controls. Therefore, the mapping relationships of vibration noise from the stern excitation and propeller-shaft-hull system is obtained, and the control approaches for low frequency vibration noise is presented. Thereafter, several suggestions are made for further research work in the testing technology of the unsteady force of propellers, the structural vibration induced by the stern bearing friction and the vibration control of propeller-shaft systems in the future.

  2. Production of {sup 111}In and {sup 114m}In by proton induced reactions. An update on excitation functions, chemical separation - purification and recovery of target material

    Energy Technology Data Exchange (ETDEWEB)

    Hermanne, Alex; Adam-Rebeles, Razvan; Winkel, Pierre van den [Vrije Univ. Brussel (VUB) (Belgium). Cyclotron Lab.; Tarkanyi, Ferenc; Takacs, Sandor [Hungarian Academy of Sciences (Atomki), Debrecen (Hungary). Inst. of Nuclear Research


    In order to update the recommended cross section data of IAEA for production of {sup 111}In and {sup 114m}In through the {sup 112}Cd(p,2n) and {sup 114}Cd(p,n) reactions new measurements were performed. In stacked-foil irradiations with incident proton energy of 36.7 and 25 MeV on highly enriched {sup 112}Cd and {sup 114}Cd targets, the excitation functions for {sup 109,110g,110m,111,113m,114m}In were determined, relative to the monitor reactions {sup nat}Cu(p,x){sup 62,65}Zn. The results are compared with the available literature values (also extracted from measurements on {sup nat}Cd) and with data listed in the on-line library TENDL-2012 (calculated with the TALYS 1.4 theoretical code). The industrial, PC-controlled automated dissolution and separation chemistry apparatus for delivery of large quantities of nca {sup 111}In and the recovery of enriched {sup 112}Cd from processed irradiated targets are described.

  3. Spectroscopy of Vibrational States in Diatomic Iodine Molecules (United States)

    Mulholland, Mary; Harrill, Charles H.; Smith, R. Seth


    This project is focused on understanding the vibrational structure of iodine, which is a homonuclear diatomic molecule. A 20 mW, 532 nm cw diode laser was used to selectively excite neutral iodine molecules to a higher energy electronic state. By performing spectroscopy on the transitions from this state to a lower energy electronic state, the data only showed those vibrational bands which connect the two electronic states. Since a number of vibrational levels are populated in the higher energy electronic state, the transitions to all of the allowed vibrational levels in the lower energy electronic state provided sufficient data to determine the vibrational structures of both states. Emission spectra were collected with an Ocean Optics USB4000 Compact CCD Spectrometer. The spectrometer had a range of 500 - 770 nm with a resolution of approximately 0.5 nm and was sensitive enough to resolve the vibrational states in diatomic iodine molecules. The results were compared to a simple harmonic oscillator model.

  4. Comparative studies of perceived vibration strength for commercial mobile phones. (United States)

    Lee, Heow Pueh; Lim, Siak Piang


    A mobile phone, also known as cell phone or hand phone, is among the most popular electrical devices used by people all over the world. The present study examines the vibration perception of mobile phones by co-relating the relevant design parameters such as excitation frequency, and size and mass of mobile phones to the vibration perception survey by volunteers. Five popular commercially available mobile phone models were tested. The main findings for the perception surveys were that higher vibration frequency and amplitude of the peak acceleration would result in stronger vibration perception of the mobile phones. A larger contact surface area with the palms and figures, higher peak acceleration and the associated larger peak inertia force may be the main factors for the relatively higher vibration perception. The future design for the vibration alert of the mobile phones is likely to follow this trend. Copyright © 2013 Elsevier Ltd and The Ergonomics Society. All rights reserved.

  5. Infrared Chemical Nano-Imaging: Accessing Structure, Coupling, and Dynamics on Molecular Length Scales. (United States)

    Muller, Eric A; Pollard, Benjamin; Raschke, Markus B


    This Perspective highlights recent advances in infrared vibrational chemical nano-imaging. In its implementations of scattering scanning near-field optical microscopy (s-SNOM) and photothermal-induced resonance (PTIR), IR nanospectroscopy provides few-nanometer spatial resolution for the investigation of polymer, biomaterial, and related soft-matter surfaces and nanostructures. Broad-band IR s-SNOM with coherent laser and synchrotron sources allows for chemical recognition with small-ensemble sensitivity and the potential for sensitivity reaching the single-molecule limit. Probing selected vibrational marker resonances, it gives access to nanoscale chemical imaging of composition, domain morphologies, order/disorder, molecular orientation, or crystallographic phases. Local intra- and intermolecular coupling can be measured through frequency shifts of a vibrational marker in heterogeneous environments and associated inhomogeneities in vibrational dephasing. In combination with ultrafast spectroscopy, the vibrational coherent evolution of homogeneous sub-ensembles coupled to their environment can be observed. Outstanding challenges are discussed in terms of extensions to coherent and multidimensional spectroscopies, implementation in liquid and in situ environments, general sample limitations, and engineering s-SNOM scanning probes to better control the nano-localized optical excitation and to increase sensitivity.

  6. Photo-vibrational spectroscopy using quantum cascade laser and laser Doppler vibrometer (United States)

    Liu, Huan; Hu, Qi; Xie, Jiecheng; Fu, Yu


    Photoacoustic/photothermal spectroscopy is an established technique for detection of chemicals and explosives. However, prior sample preparation is required and the analysis is conducted in a sealed space with a high-sensitivity sensor coupled with a lock-in amplifier, limiting the technique to applications in a controllable laboratory environment. Hence, this technique may not be suitable for defense and security applications where the detection of explosives or hazardous chemicals is required in an open environment at a safe standoff distance. In this study, chemicals in various forms were excited by an intensity-modulated quantum cascade laser (QCL), while a laser Doppler vibrometer (LDV) was applied to detect the vibration signal resulting from the photocoustic/photothermal effect. The photo-vibrational spectrum obtained by scanning the QCL's wavelength in MIR range, coincides well with the corresponding spectrum obtained using typical FTIR equipment. The experiment in short and long standoff distances demonstrated that the LDV is a capable sensor for chemical detection in an open environment.

  7. Dynamical analysis of highly excited molecular spectra

    Energy Technology Data Exchange (ETDEWEB)

    Kellman, M.E. [Univ. of Oregon, Eugene (United States)


    The goal of this program is new methods for analysis of spectra and dynamics of highly excited vibrational states of molecules. In these systems, strong mode coupling and anharmonicity give rise to complicated classical dynamics, and make the simple normal modes analysis unsatisfactory. New methods of spectral analysis, pattern recognition, and assignment are sought using techniques of nonlinear dynamics including bifurcation theory, phase space classification, and quantization of phase space structures. The emphasis is chaotic systems and systems with many degrees of freedom.

  8. Love waves excited by a moving source (United States)

    Zaslavskii, Yu. M.


    The study analyzes the characteristics of surface Love waves excited by the moment of an oscillating torsional force with a point of action that moves uniformly and rectilinearly along the free flat boundary of a medium having the structure of a "layer on a half-space." The azimuthal-angular distribution of the amplitude and Doppler shift in frequency of the wave modes is studied as a function of the motion velocity of a vibrating source and the parameters of the medium.

  9. Chaotic vibrations of heated plates (United States)

    Fermen-Coker, Muge


    In recent years, the investigation of dynamical behavior of plates under thermal loads has become important due to the high temperatures reached on external skin panels of hypersonic vehicles. It has been shown by other researchers that the skin panels may encounter chaotic vibrations about their thermally buckled positions. In this research, the chaotic vibrations of simply supported plates under thermal and sinusoidal excitation is studied in order to predict the vibratory behavior of a representative class of such skin panels. A method for the development of equations of motion, that forms a foundation for further investigation of the response of elastic panels under general thermal, mechanical and aerodynamic loading and various boundary conditions, is presented and discussed. The boundaries of regular and chaotic regions of motion are defined and the sensitivity of these boundaries to changes in design parameters is explored for the purpose of developing useful design criteria. The onset of chaos is predicted through the computation of Lyapunov exponents. The sensitivity of Lyapunov exponent calculations to the choice of numerical method of integration, numerical precision and the magnitude of coefficients as functions of design variables, is discussed. The effects of thermal moment, thermal buckling, amplitude and frequency of excitation, damping, thickness and length to width ratio of panels on the onset of chaos is studied. The results of the research are presented as a contribution to the panel design of hypersonic vehicles.

  10. Excitation Induced Tunable Emission in Ce3+/Eu3+ Codoped BiPO4 Nanophosphors

    Directory of Open Access Journals (Sweden)

    Sarabjot Singh


    Full Text Available Ce3+, Eu3+ ions singly doped, and Ce3+/Eu3+ codoped bismuth phosphate (BiPO4 nanophosphors were synthesized by a simple precipitation method and their structural, morphological, and photoluminescence properties were investigated. The structural and morphological analysis confirms the pure hexagonal crystal structure of the synthesized nanophosphors. From the Fourier transform infrared (FTIR spectra various absorption bands respective to functional groups such as PO4 and phonon vibrations including the bending modes of the PO4 units are identified. The Ce3+ doped nanophosphors show spectrally broad luminescence in the blue (centred at 459 nm wavelength region under the direct optical excitation of Ce3+ at 417 nm. For Eu3+ doped nanophosphors, five emission bands have been observed with 394 nm excitation wavelength. Among them, 595 nm has shown bright yellowish-orange emission. These results demonstrate that by appropriately tuning the excitation wavelength of these codoped nanophosphors the emission color in the visible region (blue and orange can be flexibly controlled in a single sample without varying its chemical composition and size. The mechanism for this excitation energy dependent tunable emission is explained on the basis of nonenergy transfer (ET occurring among Ce3+/Eu3+ dopant ions.

  11. Broadband Vibration Attenuation Using Hybrid Periodic Rods

    Directory of Open Access Journals (Sweden)

    S. Asiri


    Full Text Available This paper presents both theoretically and experimentally a new kind of a broadband vibration isolator. It is a table-like system formed by four parallel hybrid periodic rods connected between two plates. The rods consist of an assembly of periodic cells, each cell being composed of a short rod and piezoelectric inserts. By actively controlling the piezoelectric elements, it is shown that the periodic rods can efficiently attenuate the propagation of vibration from the upper plate to the lower one within critical frequency bands and consequently minimize the effects of transmission of undesirable vibration and sound radiation. In such a system, longitudinal waves can propagate from the vibration source in the upper plate to the lower one along the rods only within specific frequency bands called the "Pass Bands" and wave propagation is efficiently attenuated within other frequency bands called the "Stop Bands". The spectral width of these bands can be tuned according to the nature of the external excitation. The theory governing the operation of this class of vibration isolator is presented and their tunable filtering characteristics are demonstrated experimentally as functions of their design parameters. This concept can be employed in many applications to control the wave propagation and the force transmission of longitudinal vibrations both in the spectral and spatial domains in an attempt to stop/attenuate the propagation of undesirable disturbances.

  12. Vibration Analysis of a Split Path Gearbox (United States)

    Krantz, Timothy L.; Rashidi, Majid


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

  13. Flow distribution and tube vibration in heat exchangers

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, H.L.


    A project was initiated to study flow distribution and tube vibration in heat exchangers. An experimental program was carried out on a full-size heat exchanger in four test phases of parametric study. The flow induced vibration data were used to quantify and develop non-intrusive vibration monitoring techniques for online problem evaluation and to study the influence of design features and conditions on the vibration. The in-tube vibration data obtained have shown that the vibroacoustic and microphone monitoring techniques to be reliable and accurate methods for the detection of tube impacting in an operating heat exchanger. Development of work on the use of a two-accelerator vibroacoustic technique for the location of impacting zones in a bundle showed promise and is currently being employed in the field. The in-tube vibration data have demonstrated the effects that changes in the design of a bundle can have on tube vibration in that bundle. These results indicate that an important factor in bundle design is the local flow distribution in areas of high vibration susceptibility. The in-tube data have demonstrated that tubes in zones other than the inlet region can be susceptible to a form of periodic resonant excitation. This observation has implications for cases where flow reduction is implemented to avoid an instability problem. Such a reduction could bring the tube bundle into a flow regime where it is susceptible to the resonant excitation. 10 refs., 55 figs., 4 tabs.

  14. Bioorthogonal Chemical Imaging for Biomedicine (United States)

    Min, Wei


    Innovations in light microscopy have tremendously revolutionized the way researchers study biological systems with subcellular resolution. Although fluorescence microscopy is currently the method of choice for cellular imaging, it faces fundamental limitations for studying the vast number of small biomolecules. This is because relatively bulky fluorescent labels could introduce considerable perturbation to or even completely alter the native functions of vital small biomolecules. Hence, despite their immense functional importance, these small biomolecules remain largely undetectable by fluorescence microscopy. To address this challenge, we have developed a bioorthogonal chemical imaging platform. By coupling stimulated Raman scattering (SRS) microscopy, an emerging nonlinear Raman microscopy technique, with tiny and Raman-active vibrational probes (e.g., alkynes, nitriles and stable isotopes including 2H and 13C), bioorthogonal chemical imaging exhibits superb sensitivity, specificity, multiplicity and biocompatibility for imaging small biomolecules in live systems including tissues and organisms. Exciting biomedical applications such as imaging fatty acid metabolism related to lipotoxicity, glucose uptake and metabolism, drug trafficking, protein synthesis, DNA replication, protein degradation, RNA synthesis and tumor metabolism will be presented. This bioorthogonal chemical imaging platform is compatible with live-cell biology, thus allowing real-time imaging of small-molecule dynamics. Moreover, further chemical and spectroscopic strategies allow for multicolor bioorthogonal chemical imaging, a valuable technique in the era of "omics". We envision that the coupling of SRS microscopy with vibrational probes would do for small biomolecules what fluorescence microscopy of fluorophores has done for larger molecular species, bringing small molecules under the illumination of modern light microscopy.

  15. Exciting Graphene Surface Plasmon Polaritons through Light and Sound Interplay

    KAUST Repository

    Farhat, Mohamed


    We propose a concept that allows for efficient excitation of surface plasmon spolaritons (SPPs) on a thin graphene sheet located on a substrate by an incident electromagnetic field. Elastic vibrations of the sheet, which are generated by a flexural wave, act as a grating that enables the electromagnetic field to couple to propagating graphene SPPs. This scheme permits fast on-off switching of the SPPs and dynamic tuning of their excitation frequency by adjusting the vibration frequency (grating period). Potential applications include single molecule detection and enhanced control of SPP trajectories via surface wave patterning of graphene metasurfaces. Analytical calculations and numerical experiments demonstrate the practical applicability of the proposed concept.

  16. Investigation on random vibration of a drillstring (United States)

    Qiu, Hongyuan; Yang, Jianming; Butt, Stephen; Zhong, Jinghan


    This paper investigates the axial-torsional coupled vibration of a drill-string under combined deterministic and random excitations. Finite element method (FEM) is used to model the system. The random excitation at the bit-rock interaction, which is considered in the bit axial direction, is treated as Gaussian white noise. Statistic linearization is first applied to find a equivalent linear dynamic system which is then solved with stochastic Newmark algorithm. The statistics of the responses, including the means and standard deviations of the bit axial displacement and rotational velocity are obtained and analyzed.

  17. Efficiency of Nearly Periodic Structures for Mitigation of Ground Vibration

    DEFF Research Database (Denmark)

    Andersen, Lars Vabbersgaard; Peplow, Andrew; Bucinskas, Paulius


    be introduced by periodic inclusions or changes to the ground surface geometry. However, for vibration mitigation in the context of real civil-engineering problems related to ground-borne noise from railways, for example, the excitation is not strictly harmonic and a steady state of the response is usually......Periodic structures are known to produce passbands and stopbands for propagation of vibration energy within the frequency domain. Sources vibrating harmonically at a frequency within a passband can lead to propagation of energy through propagating modes over long distances. However, sources...... vibrating at a frequency within a stopband excite only nearfields in the form of attenuating and evanescent modes, and the energy decays with distance. The decay phenomena are due to destructive interference of waves reflected and scattered by interfaces or obstacles placed periodically within or between...

  18. Low-lying magnetic dipole excitations in actinide nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Faessler, A.; Khoa, D.T.; Grigorescu, M.; Nojarov, R. (Institut fuer Theoretische Physik, Universitaet Tuebingen, Auf der Morgenstelle 14, D-7400 Tuebingen, Federal Republic of Germany (DE))


    The {ital M}1 excitation of {ital K}{sup {pi}}=1{sup +} states in {sup 232}Th and {sup 238}U through inelastic electron scattering is studied within a quasiparticle random-phase-approximation approach with quadrupole-quadrupole, spin-spin, and rotational-vibrational interactions. The calculated distorted-wave Born approximation ({ital e},{ital e}{prime}) form factors and the low-energy spectrum of 1{sup +} states are in good agreement with the experimental data. The strongest experimentally observed 1{sup +} states can be interpreted as isovector rotational vibrations, in which several quasiparticle pairs perform a scissors type of vibrational motion.

  19. Molecular structure of the trans and cis isomers of metal-free phthalocyanine studied by gas-phase electron diffraction and high-level quantum chemical calculations: NH tautomerization and calculated vibrational frequencies. (United States)

    Strenalyuk, Tatyana; Samdal, Svein; Volden, Hans Vidar


    The molecular structure of the trans isomer of metal-free phthalocyanine (H2Pc) is determined using the gas electron diffraction (GED) method and high-level quantum chemical calculations. B3LYP calculations employing the basis sets 6-31G**, 6-311++G**, and cc-pVTZ give two tautomeric isomers for the inner H atoms, a trans isomer having D2h symmetry and a cis isomer having C2v symmetry. The trans isomer is calculated to be 41.6 (B3LYP/6-311++G**, zero-point corrected) and 37.3 kJ/mol (B3LYP/cc-pVTZ, not zero-point corrected) more stable than the cis isomer. However, Hartree-Fock (HF) calculations using different basis sets predict that cis is preferred and that trans does not exist as a stable form of the molecule. The equilibrium composition in the gas phase at 471 degrees C (the temperature of the GED experiment) calculated at the B3LYP/6-311++G** level is 99.8% trans and 0.2% cis. This is in very good agreement with the GED data, which indicate that the mole fraction of the cis isomer is close to zero. The transition states for two mechanisms of the NH tautomerization have been characterized. A concerted mechanism where the two H atoms move simultaneously yields a transition state of D2h symmetry and an energy barrier of 95.8 kJ/mol. A two-step mechanism where a trans isomer is converted to a cis isomer, which is converted into another trans isomer, proceeds via two transition states of C(s) symmetry and an energy barrier of 64.2 kJ/mol according to the B3LYP/6-311++G** calculation. The molecular geometry determined from GED is in very good agreement with the geometry obtained from the quantum chemical calculations. Vibrational frequencies, IR, and Raman intensities have been calculated using B3LYP/6-311++G**. These calculations indicate that the molecule is rather flexible with six vibrational frequencies in the range of 20-84 cm(-1) for the trans isomer. The cis isomer might be detected by infrared matrix spectroscopy since the N-H stretching frequencies are

  20. Tunable Passive Vibration Suppressor (United States)

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


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

  1. Vibrations and Eigenvalues

    Indian Academy of Sciences (India)

    We make music by causing strings, membranes, or air columns to vibrate. Engineers design safe structures by control- ling vibrations. I will describe to you a very simple vibrating system and the mathematics needed to analyse it. The ideas were born in the work of Joseph-Louis Lagrange (1736–1813), and I begin by quot-.

  2. Active isolation of vibrations with adaptive structures (United States)

    Guigou, C.; Fuller, C. R.; Wagstaff, P. R.


    Vibration transmission in structures is controlled by means of a technique which employs distributed arrays of piezoelectric transducers bonded to the supporting structure. Distributed PVDF piezoelectric strips are employed as error sensors, and a two-channel feedforward adaptive LMS algorithm is used for minimizing error signals and thereby controlling the structure. A harmonic force input excites a thick plate, and a receiving plate is configured with three pairs of piezoelectric actuators. Modal analyses are performed to determine the resonant frequencies of the system, and a scanning laser vibrometer is used to study the shape of the response of the receiving plate during excitation with and without the control algorithm. Efficient active isolation of the vibrations is achieved with modal suppression, and good control is noted in the on-resonance cases in which increased numbers of PVDF sensors and piezoelectric actuators are employed.

  3. Mistuned Vibration of Radial Inflow Turbine Impeller (United States)

    Hattori, Hiroaki; Unno, Masaru; Hayashi, Masazumi

    This paper is concerned with the numerical prediction of impeller blade vibration due to excitation by the wake of nozzle guide vanes in turbochargers. This problem is particularly important as turbochargers are used in a broad range of operation conditions, leading to some unavoidable resonant frequencies. In the paper, first the unsteady pressure distributions on the rotor blades are analyzed and structural response analysis is performed for the excitation component with largest contribution to pressure fluctuation. In a parametric survey, pressure expansion ratio and inlet flow temperature are varied in order to investigate the impact on vibration response. Unsteady CFD+FEM prediction well explains the qualitative trends that appeared in experimental survey. The result also points out that a fluctuation in natural frequency among the blades of only a few percent may cause large magnification factors. Finally, adjustment of disk thickness is suggested as a measure to reduce the magnification factor and its effectiveness demonstrated numerically as well as experimentally.

  4. Steady streaming created by a bunch of acoustically excited bubbles in microfluidics (United States)

    Combriat, Thomas; Thibault, Pierre; Marmottant, Philippe

    Thanks to the non-linearity of Navier-Stokes equation, objects vibrating with high-amplitude in a fluid can produce a steady flow called streaming. For sufficiently high amplitudes and/or frequencies of vibration, this phenomenon holds in microfluidic systems despite usually low Reynolds number flows. We present here the steady streaming produced by acoustically excited bubbles in such conditions: thanks to a coupling mechanism, a cluster of bubbles can produce long-range and fast steady flows. This is due to the apparition of a translational mode in addition to a pulsating mode. The present experimental study evidence of a rich variety of flows produced by this system in agreement with the theory developed by F. Mekki-Berrada et al published in the Journal of Fluid Mechanics in 2016. In particular, we observed interesting patterns, with closed recirculations around bubbles in which a portion of the fluid remains trapped. Since this exclusion zones may persist even under incoming flow and as long as the acoustical excitation is present, they may prove useful for the contactless trapping of chemical compounds, allowing to switch solvent or bring new reactants. More generally, this study shows the ability of acoustically driven bubbles to create high velocity flows at microscale. The research leading to these results has received funding from the European Research Council under the European Community's Seventh Framework Programme (FP7/2007-2013) ERC Grant Agreement Bubbleboost no. 614655.

  5. Plants respond to leaf vibrations caused by insect herbivore chewing. (United States)

    Appel, H M; Cocroft, R B


    Plant germination and growth can be influenced by sound, but the ecological significance of these responses is unclear. We asked whether acoustic energy generated by the feeding of insect herbivores was detected by plants. We report that the vibrations caused by insect feeding can elicit chemical defenses. Arabidopsis thaliana (L.) rosettes pre-treated with the vibrations caused by caterpillar feeding had higher levels of glucosinolate and anthocyanin defenses when subsequently fed upon by Pieris rapae (L.) caterpillars than did untreated plants. The plants also discriminated between the vibrations caused by chewing and those caused by wind or insect song. Plants thus respond to herbivore-generated vibrations in a selective and ecologically meaningful way. A vibration signaling pathway would complement the known signaling pathways that rely on volatile, electrical, or phloem-borne signals. We suggest that vibration may represent a new long distance signaling mechanism in plant-insect interactions that contributes to systemic induction of chemical defenses.

  6. Dynamics of Energy Transfer in a Conjugated Dendrimer Driven by Ultrafast Localization of Excitations. (United States)

    Galindo, Johan F; Atas, Evrim; Altan, Aysun; Kuroda, Daniel G; Fernandez-Alberti, Sebastian; Tretiak, Sergei; Roitberg, Adrian E; Kleiman, Valeria D


    Solar energy conversion starts with the harvest of light, and its efficacy depends on the spatial transfer of the light energy to where it can be transduced into other forms of energy. Harnessing solar power as a clean energy source requires the continuous development of new synthetic materials that can harvest photon energy and transport it without significant losses. With chemically-controlled branched architectures, dendrimers are ideally suited for these initial steps, since they consist of arrays of chromophores with relative positioning and orientations to create energy gradients and to spatially focus excitation energies. The spatial localization of the energy delimits its efficacy and has been a point of intense research for synthetic light harvesters. We present the results of a combined theoretical experimental study elucidating ultrafast, unidirectional, electronic energy transfer on a complex molecule designed to spatially focus the initial excitation onto an energy sink. The study explores the complex interplay between atomic motions, excited-state populations, and localization/delocalization of excitations. Our findings show that the electronic energy-transfer mechanism involves the ultrafast collapse of the photoexcited wave function due to nonadiabatic electronic transitions. The localization of the wave function is driven by the efficient coupling to high-frequency vibrational modes leading to ultrafast excited-state dynamics and unidirectional efficient energy funneling. This work provides a long-awaited consistent experiment-theoretical description of excited-state dynamics in organic conjugated dendrimers with atomistic resolution, a phenomenon expected to universally appear in a variety of synthetic conjugated materials.

  7. Floor Vibrations - as Induced and Reduced by Humans

    DEFF Research Database (Denmark)

    Pedersen, Lars

    . As for dynamic loads focus is placed on heel impact excitation and actions of jumping people causing floor vibrations. As for interaction between stationary humans and the vibrating floor focus is on modelling humans as oscillating spring-mass-damper systems attached to the floor rather than as simple added mass...... on the effectiveness of tuned mass dampers fitted to floors carrying humans is further examined....

  8. Tuneable vibration absorber design to suppress vibrations: An application in boring manufacturing process (United States)

    Moradi, H.; Bakhtiari-Nejad, F.; Movahhedy, M. R.


    Dynamic vibration absorbers are used to reduce the undesirable vibrations in many applications such as electrical transmission lines, helicopters, gas turbines, engines, bridges, etc. Tuneable vibration absorbers (TVA) are also used as semi-active controllers. In this paper, the application of a TVA for suppression of chatter vibrations in the boring manufacturing process is presented. The boring bar is modeled as a cantilever Euler-Bernoulli beam and the TVA is composed of mass, spring and dashpot elements. In addition, the effect of spring mass is considered in this analysis. After formulation of the problem, the optimum specifications of the absorber such as spring stiffness, absorber mass and its position are determined using an algorithm based on the mode summation method. The analog-simulated block diagram of the system is developed and the effects of various excitations such as step, ramp, etc. on the absorbed system are simulated. In addition, chatter stability is analyzed in dominant modes of boring bar. Results show that at higher modes, larger critical widths of cut and consequently more material removal rate (MRR) can be achieved. In the case of self-excited vibration, which is associated with a delay differential equation, the optimum absorber suppresses the chatter and increases the limit of stability.

  9. Electronic and vibrational spectroscopy and vibrationally mediated photodissociation of V+(OCO). (United States)

    Citir, Murat; Altinay, Gokhan; Metz, Ricardo B


    Electronic spectra of gas-phase V+(OCO) are measured in the near-infrared from 6050 to 7420 cm(-1) and in the visible from 15,500 to 16,560 cm(-1), using photofragment spectroscopy. The near-IR band is complex, with a 107 cm(-1) progression in the metal-ligand stretch. The visible band shows clearly resolved vibrational progressions in the metal-ligand stretch and rock, and in the OCO bend, as observed by Brucat and co-workers. A vibrational hot band gives the metal-ligand stretch frequency in the ground electronic state nu3'' = 210 cm(-1). The OCO antisymmetric stretch frequency in the ground electronic state (nu1'') is measured by using vibrationally mediated photodissociation. An IR laser vibrationally excites ions to nu1'' = 1. Vibrationally excited ions selectively dissociate following absorption of a second, visible photon at the nu1' = 1 CO2, due to interaction with the metal. Larger blue shifts observed for complexes with fewer ligands agree with trends seen for larger V+(OCO)n clusters.

  10. Vibration analysis of cryocoolers (United States)

    Tomaru, Takayuki; Suzuki, Toshikazu; Haruyama, Tomiyoshi; Shintomi, Takakazu; Yamamoto, Akira; Koyama, Tomohiro; Li, Rui


    The vibrations of Gifford-McMahon (GM) and pulse-tube (PT) cryocoolers were measured and analyzed. The vibrations of the cold-stage and cold-head were measured separately to investigate their vibration mechanisms. The measurements were performed while maintaining the thermal conditions of the cryocoolers at a steady state. We found that the vibration of the cold-head for the 4 K PT cryocooler was two orders of magnitude smaller than that of the 4 K GM cryocooler. On the other hand, the vibration of the cold-stages for both cryocoolers was of the same order of magnitude. From a spectral analysis of the vibrations and a simulation, we concluded that the vibration of the cold-stage is caused by an elastic deformation of the pulse tubes (or cylinders) due to the pressure oscillation of the working gas.

  11. Vibration analysis of cryocoolers

    Energy Technology Data Exchange (ETDEWEB)

    Tomaru, Takayuki; Suzuki, Toshikazu; Haruyama, Tomiyoshi; Shintomi, Takakazu; Yamamoto, Akira [High Energy Accelerator Research Organization (KEK), Tsukuba, Ibaraki (Japan); Koyama, Tomohiro; Rui Li [Sumitomo Heavy Industries Ltd., Tokyo (Japan)


    The vibrations of Gifford-McMahon (GM) and pulse-tube (PT) cryocoolers were measured and analyzed. The vibrations of the cold-stage and cold-head were measured separately to investigate their vibration mechanisms. The measurements were performed while maintaining the thermal conditions of the cryocoolers at a steady state. We found that the vibration of the cold-head for the 4 K PT cryocooler was two orders of magnitude smaller than that of the 4 K GM cryocooler. On the other hand, the vibration of the cold-stages for both cryocoolers was of the same order of magnitude. From a spectral analysis of the vibrations and a simulation, we concluded that the vibration of the cold-stage is caused by an elastic deformation of the pulse tubes (or cylinders) due to the pressure oscillation of the working gas. (Author)

  12. Vibrational and Rotational Energy Relaxation in Liquids

    DEFF Research Database (Denmark)

    Petersen, Jakob

    Vibrational and rotational energy relaxation in liquids are studied by means of computer simulations. As a precursor for studying vibrational energy relaxation of a solute molecule subsequent to the formation of a chemical bond, the validity of the classical Bersohn-Zewail model for describing......, the vibrational energy relaxation of I2 subsequent to photodissociation and recombination in CCl4 is studied using classical Molecular Dynamics simulations. The vibrational relaxation times and the time-dependent I-I pair distribution function are compared to new experimental results, and a qualitative agreement...... the intramolecular dynamics during photodissociation is investigated. The apparent agreement with quantum mechanical calculations is shown to be in contrast to the applicability of the individual approximations used in deriving the model from a quantum mechanical treatment. In the spirit of the Bersohn-Zewail model...

  13. Sound and vibration sensitivity of VIIIth nerve fibers in the grassfrog, Rana temporaria

    DEFF Research Database (Denmark)

    Christensen-Dalsgaard, J; Jørgensen, M B


    We have studied the sound and vibration sensitivity of 164 amphibian papilla fibers in the VIIIth nerve of the grassfrog, Rana temporaria. The VIIIth nerve was exposed using a dorsal approach. The frogs were placed in a natural sitting posture and stimulated by free-field sound. Furthermore...... at the threshold for sound. However, these results are only valid for the present physical configuration of the setup and the high vibration-sensitivities of the fibers warrant caution whenever the auditory fibers are stimulated with free-field sound. Thus, the experiments suggest that the low-frequency sound......, the animals were stimulated with dorso-ventral vibrations, and the sound-induced vertical vibrations in the setup could be canceled by emitting vibrations in antiphase from the vibration exciter. All low-frequency fibers responded to both sound and vibration with sound thresholds from 23 dB SPL and vibration...

  14. Airflow induced vibration of the Si-IT prototype

    CERN Document Server

    Dijkstra, H; De Aguiar, V; Rigo, V


    In this note we present the results of air-flow induced vibration tests performed on mechanical prototypes of the Si option of the Inner Tracker upgrade. We made a modal analyze where we observed the eigenfrequency of the Si-ladder structure at ∼30 Hz as previously measured at CERN. Flowing dry-air to cool the prototypes we do not observe a lock-in state of the vortex induced vibration (VIV). The maximum observed vibration amplitude is calculated. We conclude that the VIV excites the eigenfrequency almost independently from the air-flow speed, and with an amplitude which does not damage the structure.

  15. Dark excited states of carotenoid in light harvesting complex probing with femtosecond stimulated Raman spectroscopy

    Directory of Open Access Journals (Sweden)

    Sakai S.


    Full Text Available Vibrational dynamics of dark excited states in carotenoids have been investigated using tunable Raman pump pulses. The S1 state has same vibrational dynamics in light-harvesting complex (LH1 and solution. The S* state in LH1 has similar vibrational modes with the triplet state of carotenoid. However, the so-called S* state in solution does not have the modes and is concluded to be different from the S* state in LH1.

  16. Signature analysis of roller bearing vibrations - Lubrication effects (United States)

    Su, Y.-T.; Sheen, Y.-T.; Lin, M.-H.

    This study investigates the vibration signature of roller bearings, induced by the surface irregularities of components, under various lubricating conditions. The bearing vibration is modeled as the output of the bearing assembly which is subjected to the excitations of surface irregularities through the oil-film. The oil-film acts as a spring between the roller and race. The stiffness of oil-film under different lubricating conditions is studied from the empirical equation of minimum oil-film thickness. It is shown that the vibration spectra of a normal roller bearing may have a pattern of equal frequency spacing distribution (EFSD) whose frequency information is similar to that of a damaged bearing. Under large loading and low running speed, the vibration energy is low if the lubricant viscosity is high. On the other hand, at high running speed, the vibration energy is high with high lubricant viscosity.

  17. Research on Vibration Isolation Systems Used in Laser and Nanotechnologies

    Directory of Open Access Journals (Sweden)

    Justinas Kuncė


    Full Text Available The paper discusses the efficiency of a vibration isolation system made of the optical table and two negative-stiffness tables and considers excitation referring to harmonic and nonharmonic methods in the frequency range of 0,2–110 Hz. The article reviews the types and sources of vibrations and types of vibration isolation systems, including those of negative-stiffness. The paper also presents the methodology of experimental tests and proposes research on vibration transmissibility. A composite system consisting of two vibration isolation table having negative stiffness and an air table has been tested. The results and conclusions of experimental analysis are suggested at the end of the article.Article in Lithuanian

  18. Diabatic models with transferrable parameters for generalized chemical reactions (United States)

    Reimers, Jeffrey R.; McKemmish, Laura K.; McKenzie, Ross H.; Hush, Noel S.


    Diabatic models applied to adiabatic electron-transfer theory yield many equations involving just a few parameters that connect ground-state geometries and vibration frequencies to excited-state transition energies and vibration frequencies to the rate constants for electron-transfer reactions, utilizing properties of the conical-intersection seam linking the ground and excited states through the Pseudo Jahn-Teller effect. We review how such simplicity in basic understanding can also be obtained for general chemical reactions. The key feature that must be recognized is that electron-transfer (or hole transfer) processes typically involve one electron (hole) moving between two orbitals, whereas general reactions typically involve two electrons or even four electrons for processes in aromatic molecules. Each additional moving electron leads to new high-energy but interrelated conical-intersection seams that distort the shape of the critical lowest-energy seam. Recognizing this feature shows how conical-intersection descriptors can be transferred between systems, and how general chemical reactions can be compared using the same set of simple parameters. Mathematical relationships are presented depicting how different conical-intersection seams relate to each other, showing that complex problems can be reduced into an effective interaction between the ground-state and a critical excited state to provide the first semi-quantitative implementation of Shaik’s “twin state” concept. Applications are made (i) demonstrating why the chemistry of the first-row elements is qualitatively so different to that of the second and later rows, (ii) deducing the bond-length alternation in hypothetical cyclohexatriene from the observed UV spectroscopy of benzene, (iii) demonstrating that commonly used procedures for modelling surface hopping based on inclusion of only the first-derivative correction to the Born-Oppenheimer approximation are valid in no region of the chemical

  19. Small strain vibration of a continuous, linearized viscoelastic rod of expanded polymer cushion material (United States)

    Batt, Gregory S.; Gibert, James M.; Daqaq, Mohammed


    In this paper, the free and forced vibration response of a linearized, distributed-parameter model of a viscoelastic rod with an applied tip-mass is investigated. A nonlinear model is developed from constitutive relations and is linearized about a static equilibrium position for analysis. A classical Maxwell-Weichert model, represented via a Prony series, is used to model the viscoelastic system. The exact solution to both the free and forced vibration problem is derived and used to study the behavior of an idealized packaging system containing Nova Chemicals' Arcel® foam. It is observed that, although three Prony series terms are deemed sufficient to fit the static test data, convergence of the dynamic response and study of the storage and loss modulii necessitate the use of additional Prony series terms. It is also shown that the model is able to predict the modal frequencies and the primary resonance response at low acceleration excitation, both with reasonable accuracy given the non-homogeneity and density variation observed in the specimens. Higher acceleration inputs result in softening nonlinear responses highlighting the need for a nonlinear elastic model that extends beyond the scope of this work. Solution analysis and experimental data indicate little material vibration energy dissipation close to the first modal frequency of the mass/rod system.

  20. Effects of Hand Vibration on Motor Output in Chronic Hemiparesis

    Directory of Open Access Journals (Sweden)

    Sibele de Andrade Melo


    Full Text Available Background. Muscle vibration has been shown to increase the corticospinal excitability assessed by transcranial magnetic stimulation (TMS and to change voluntary force production in healthy subjects. Objectives. To evaluate the effect of vibration on corticospinal excitability using TMS and on maximal motor output using maximal voluntary contraction (MVC in individuals with chronic hemiparesis. Methodology. Nineteen hemiparetic and 17 healthy control subjects participated in this study. Motor evoked potentials (MEPs and MVC during lateral pinch grip were recorded at first dorsal interosseous muscle in a single session before, during, and after one-minute trials of 80 Hz vibration of the thenar eminence. Results. In hemiparetic subjects, vibration increased MEP amplitudes to a level comparable to that of control subjects and triggered a MEP response in 4 of 7 patients who did not have a MEP at rest. Also, vibration increased the maximal rate of force production (dF/dtmax⁡ in both control and hemiparetic subjects but it did not increase MVC. Conclusion. Motor response generated with a descending cortical drive in chronic hemiparetic subjects can be increased during vibration. Vibration could be used when additional input is needed to reveal motor responses and to increase rate of force generation.

  1. Nanoantenna-Enhanced Infrared Spectroscopic Chemical Imaging. (United States)

    Kühner, Lucca; Hentschel, Mario; Zschieschang, Ute; Klauk, Hagen; Vogt, Jochen; Huck, Christian; Giessen, Harald; Neubrech, Frank


    Spectroscopic infrared chemical imaging is ideally suited for label-free and spatially resolved characterization of molecular species, but often suffers from low infrared absorption cross sections. Here, we overcome this limitation by utilizing confined electromagnetic near-fields of resonantly excited plasmonic nanoantennas, which enhance the molecular absorption by orders of magnitude. In the experiments, we evaporate microstructured chemical patterns of C60 and pentacene with nanometer thickness on top of homogeneous arrays of tailored nanoantennas. Broadband mid-infrared spectra containing plasmonic and vibrational information were acquired with diffraction-limited resolution using a two-dimensional focal plane array detector. Evaluating the enhanced infrared absorption at the respective frequencies, spatially resolved chemical images were obtained. In these chemical images, the microstructured chemical patterns are only visible if nanoantennas are used. This confirms the superior performance of our approach over conventional spectroscopic infrared imaging. In addition to the improved sensitivity, our technique provides chemical selectivity, which would not be available with plasmonic imaging that is based on refractive index sensing. To extend the accessible spectral bandwidth of nanoantenna-enhanced spectroscopic imaging, we employed nanostructures with dual-band resonances, providing broadband plasmonic enhancement and sensitivity. Our results demonstrate the potential of nanoantenna-enhanced spectroscopic infrared chemical imaging for spatially resolved characterization of organic layers with thicknesses of several nanometers. This is of potential interest for medical applications which are currently hampered by state-of-art infrared techniques, e.g., for distinguishing cancerous from healthy tissues.

  2. Nanoscale piezoelectric vibration energy harvester design (United States)

    Foruzande, Hamid Reza; Hajnayeb, Ali; Yaghootian, Amin


    Development of new nanoscale devices has increased the demand for new types of small-scale energy resources such as ambient vibrations energy harvesters. Among the vibration energy harvesters, piezoelectric energy harvesters (PEHs) can be easily miniaturized and fabricated in micro and nano scales. This change in the dimensions of a PEH leads to a change in its governing equations of motion, and consequently, the predicted harvested energy comparing to a macroscale PEH. In this research, effects of small scale dimensions on the nonlinear vibration and harvested voltage of a nanoscale PEH is studied. The PEH is modeled as a cantilever piezoelectric bimorph nanobeam with a tip mass, using the Euler-Bernoulli beam theory in conjunction with Hamilton's principle. A harmonic base excitation is applied as a model of the ambient vibrations. The nonlocal elasticity theory is used to consider the size effects in the developed model. The derived equations of motion are discretized using the assumed-modes method and solved using the method of multiple scales. Sensitivity analysis for the effect of different parameters of the system in addition to size effects is conducted. The results show the significance of nonlocal elasticity theory in the prediction of system dynamic nonlinear behavior. It is also observed that neglecting the size effects results in lower estimates of the PEH vibration amplitudes. The results pave the way for designing new nanoscale sensors in addition to PEHs.

  3. Vibrational dephasing in matter-wave interferometers (United States)

    Rembold, A.; Schütz, G.; Röpke, R.; Chang, W. T.; Hwang, I. S.; Günther, A.; Stibor, A.


    Matter-wave interferometry is a highly sensitive tool to measure small perturbations in a quantum system. This property allows the creation of precision sensors for dephasing mechanisms such as mechanical vibrations. They are a challenge for phase measurements under perturbing conditions that cannot be perfectly decoupled from the interferometer, e.g. for mobile interferometric devices or vibrations with a broad frequency range. Here, we demonstrate a method based on second-order correlation theory in combination with Fourier analysis, to use an electron interferometer as a sensor that precisely characterizes the mechanical vibration spectrum of the interferometer. Using the high spatial and temporal single-particle resolution of a delay line detector, the data allows to reveal the original contrast and spatial periodicity of the interference pattern from ‘washed-out’ matter-wave interferograms that have been vibrationally disturbed in the frequency region between 100 and 1000 Hz. Other than with electromagnetic dephasing, due to excitations of higher harmonics and additional frequencies induced from the environment, the parts in the setup oscillate with frequencies that can be different to the applied ones. The developed numerical search algorithm is capable to determine those unknown oscillations and corresponding amplitudes. The technique can identify vibrational dephasing and decrease damping and shielding requirements in electron, ion, neutron, atom and molecule interferometers that generate a spatial fringe pattern on the detector plane.

  4. Nanoscale piezoelectric vibration energy harvester design

    Directory of Open Access Journals (Sweden)

    Hamid Reza Foruzande


    Full Text Available Development of new nanoscale devices has increased the demand for new types of small-scale energy resources such as ambient vibrations energy harvesters. Among the vibration energy harvesters, piezoelectric energy harvesters (PEHs can be easily miniaturized and fabricated in micro and nano scales. This change in the dimensions of a PEH leads to a change in its governing equations of motion, and consequently, the predicted harvested energy comparing to a macroscale PEH. In this research, effects of small scale dimensions on the nonlinear vibration and harvested voltage of a nanoscale PEH is studied. The PEH is modeled as a cantilever piezoelectric bimorph nanobeam with a tip mass, using the Euler-Bernoulli beam theory in conjunction with Hamilton’s principle. A harmonic base excitation is applied as a model of the ambient vibrations. The nonlocal elasticity theory is used to consider the size effects in the developed model. The derived equations of motion are discretized using the assumed-modes method and solved using the method of multiple scales. Sensitivity analysis for the effect of different parameters of the system in addition to size effects is conducted. The results show the significance of nonlocal elasticity theory in the prediction of system dynamic nonlinear behavior. It is also observed that neglecting the size effects results in lower estimates of the PEH vibration amplitudes. The results pave the way for designing new nanoscale sensors in addition to PEHs.

  5. Classical electricity analysis of the coupling mechanisms between admolecule vibrations and localized surface plasmons in STM for vibration detectability (United States)

    Inaoka, Takeshi; Uehara, Yoich


    The presence of a dynamic dipole moment in the gap between the tip of a scanning tunneling microscope (STM) and a substrate, both of which are made of metal, produces a large dynamic dipole moment via the creation of localized surface plasmons (LSPLs). With regard to the vibration-induced structures that have been experimentally observed in STM light emission spectra, we have incorporated the effect of the phonon vibrations of an admolecule below the STM tip into the local response theory, and we have evaluated the enhancement of the dynamic dipole involving phonon vibrations. Our analysis shows how effectively this vibration becomes coupled with the LSPLs. This was shown using three mechanisms that considered the vibrations of a dipole-active molecule and the vibrations of a charged molecule emitting and receiving tunneling electrons. In each of the mechanisms, phonon vibrations with angular frequency ωp shifted each LSPL resonance by ℏωp or by a multiple of ℏωp . The phonon effect was negligibly small when the position of the dipole-active molecule vibrated with ωp, but it was largest and most detectable when the point charge corresponding to the admolecule at the surface of the tip vibrated with ωp. It was found that a series of LSPL resonances with or without phonon-energy shifts can be characterized by a few dominant orders of multipole excitations, and these orders become higher as the resonance energy increases.

  6. Isovector monopole excitation energies

    Energy Technology Data Exchange (ETDEWEB)

    Bowman, J.D.; Lipparini, E.; Stringary, S.


    Using a hydrodynamical model whose parameters have been adjusted to fit the polarizability and excitation energy of the giant dipole nuclear resonance we predict excitation energies of the isovector monopole resonance. The predicted values are in good agreement with experimental data. The mass dependence of the excitation energy is strongly influenced by nuclear geometry.

  7. Analysis of a Lorentz force based vibration exciter using permanent ...

    Indian Academy of Sciences (India)

    ¯B (¯r) = μo MR. 4π. ∫ zo. ∫ 2π. 0. ˆεθo × ˆr r 2 dθodzo. (5). From symmetry conditions it is evident that magnetic field perpendicular to a radial plane is zero. Moreover, the magnetic field distribution is identical for any radial plane. Therefore, without any. Figure 3. Field due to an infinitesimal strip of permanent magnet.

  8. Electron-Impact Vibrational Excitation of Polyatomic Gases: Exploratory Caculations

    Czech Academy of Sciences Publication Activity Database

    Cascella, M.; Čurík, Roman; Gianturco, F. A.; Sanna, N.


    Roč. 114, č. 5 (2001), s. 1989-2000 ISSN 0021-9606 Institutional research plan: CEZ:AV0Z4040901 Keywords : molecule-scattering * separable approximation * collisions Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.147, year: 2001

  9. Influence of collision energy and vibrational excitation on the ...

    Indian Academy of Sciences (India)

    YANHUA WANGa, MIN PENGb, JIANYING TONGa and YULIANG WANGc,∗. aCollege of Biology and Environmental Engineering, Zhejiang Shuren University, Hangzhou 310000, China ..... mine the population in final states to improve the QCT results in this work. A full width at half maximum of the Gaussian functions was ...

  10. On the nature of highly vibrationally excited states of thiophosgene

    Indian Academy of Sciences (India)

    to understand, and hence assign, the eigenstates. Since the approximate quantum numbers arise out of the local dynamics due to specific resonances, relevant at the energies of interest, the assignment is inherently dynamical in nature. In a nutshell, several decades of work have shown that dynamical assignments can be.

  11. The Shock and Vibration Digest, Volume 17, Number 10 (United States)


    integration schemes for COSMIC/NASTRAN, MSC/NAS- TRAN, EASE2, STARDYNE, ANSYS, ABAQUS , ADINA, and MARC. is finite elements in biomechanics. re- *.1 view of 36...Shock Excitation ............. 62 Roads and Tracks ............ 42 Vibration Excitation ......... 63 - VEHICLE SYSTEMS ................ 42 MECHANICAL...tangular structural slab -joints for the diffuse Ground-Shock Applications incidence of sound. Some parts of the L. Whitman structure-borne sound energy are


    Directory of Open Access Journals (Sweden)



    Full Text Available The efect of parametric excitation in self-excited has been investigated in two-degrees of freedom problems. The possibility of suppressing self-excited vibrationsby using parametric excitation and the dynamic behavior of those kind systems were discussed. In the this paper, we consider a system in three-degrees of freedom problem which by using a linear transformation the system becomes an Autoparametric. The system consists of a central mass and two external masses where those masses are conectedby springs with the same constant stiffness. The flow-generated self-excited force is actingon the external masses, it is represented by Rayleigh force. The variable stiffness isperiodically varying in time, represents a parametric excitation. It turns out that forcertain parameter ranges full vibration cancellation is possible. The analysis of linearcase of system shows that there are two conditions in order to obtain an interval ofthe parametric excitation. Using the averaging method the fully non-linear system is investigated producing as non-trivial solutions unstable periodic solutions. The behaviorof this unstable solution is studied in the full system.

  13. An investigation on wind turbine resonant vibrations

    DEFF Research Database (Denmark)

    Tibaldi, Carlo; Kim, Taeseong; Larsen, Torben J.


    Wind turbine resonant vibrations are investigated based on aeroelastic simulations both in frequency and time domain. The investigation focuses on three different aspects: the need of a precise modeling when a wind turbine is operating close to resonant conditions; the importance of estimating wind...... turbine loads also at low turbulence intensity wind conditions to identify the presence of resonances; and the wind turbine response because of external excitations. In the first analysis, three different wind turbine models are analysed with respect to the frequency and damping of the aeroelastic modes....... Fatigue loads on the same models are then investigated with two different turbulence intensities to analyse the wind turbine response. In the second analysis, a wind turbine model is excited with an external force. This analysis helps in identifying the modes that might be excited, and therefore...

  14. Vibrational Suspension of Light Sphere in a Tilted Rotating Cylinder with Liquid


    Victor G. Kozlov; Subbotin, Stanislav V.


    The dynamics of a light sphere in a quickly rotating inclined cylinder filled with liquid under transversal vibrations is experimentally investigated. Due to inertial oscillations of the sphere relative to the cavity, its rotation velocity differs from the cavity one. The intensification of the lagging motion of a sphere and the excitation of the outstripping differential rotation are possible under vibrations. It occurs in the resonant areas where the frequency of vibrations coincides with t...

  15. Experimental Design and Validation of an Accelerated Random Vibration Fatigue Testing Methodology


    Yu Jiang(Center for Statistical and Theoretical Condensed Matter Physics, Zhejiang Normal University, Jinhua City, Zhejiang Province 321004, China); Gun Jin Yun; Li Zhao; Junyong Tao


    Novel accelerated random vibration fatigue test methodology and strategy are proposed, which can generate a design of the experimental test plan significantly reducing the test time and the sample size. Based on theoretical analysis and fatigue damage model, several groups of random vibration fatigue tests were designed and conducted with the aim of investigating effects of both Gaussian and non-Gaussian random excitation on the vibration fatigue. First, stress responses at a weak point of a ...

  16. Local orientational order in liquids revealed by resonant vibrational energy transfer

    NARCIS (Netherlands)

    Panman, M.R.; Shaw, D.J.; Ensing, B.; Woutersen, S.


    We demonstrate that local orientational ordering in a liquid can be observed in the decay of the vibrational anisotropy caused by resonant transfer of vibrational excitations between its constituent molecules. We show that the functional form of this decay is determined by the (distribution of)

  17. Femtochemistry in the electronic ground state: Dynamic Stark control of vibrational dynamics

    DEFF Research Database (Denmark)

    Shu, Chuan-Cun; Thomas, Esben Folger; Henriksen, Niels Engholm


    We study the interplay of vibrational and rotational excitation in a diatomic molecule due to the non-resonant dynamic Stark effect. With a fixed peak intensity, optimal Gaussian pulse durations for maximizing vibrational or rotational transitions are obtained analytically and confirmed numerically...

  18. Double resonant absorption measurement of acetylene symmetric vibrational states probed with cavity ring down spectroscopy

    NARCIS (Netherlands)

    Karhu, J.; Nauta, J.; Vainio, M.; Metsala, M.; Hoekstra, S.; Halonen, L.


    A novel mid-infrared/near-infrared double resonant absorption setup for studying infrared-inactive vibrational states is presented. A strong vibrational transition in the mid-infrared region is excited using an idler beam from a singly resonant continuous-wave optical parametric oscillator, to


    Directory of Open Access Journals (Sweden)

    Gaidaichuk V.V.


    Full Text Available On the basis of the non-holonomic mechanics methods, the problem of the whirling vibrations of a bit of a drillstring, which is prestressed by longitudinal force and rotates under the applied forces is stated. The analysis of the mechanism of the vibration self-excitation is performed. It is shown that they can be both stable and unstable.

  20. Report of workshop on vibration related to fluid in atomic energy field. 7

    Energy Technology Data Exchange (ETDEWEB)



    Because of the nonlinearity of the equation that governs flow, sometimes vibration occurs in an unexpected system, and it causes trouble. This 7th workshop on vibration related to fluid in atomic energy field was held at Nuclear Engineering Research Laboratory of University of Tokyo on August 25 and 26, 1997. Two themes were ``Vibration of liquid surface by flow`` and ``Numerical analysis of coupled vibration of fluid-structures``. The former is related to the problem in the development of a demonstration FBR, and the latter is related to the numerical analysis technology such as the handling of boundary conditions and the method of taking position, moving velocity and acceleration into account. This workshop aims at thoroughly discussing a small number of themes, and deepening the understanding. In this report, the summaries of 17 papers are collected, of which the titles are as follows. Liquid surface self-exciting vibration by flow, vibration of upper plenum liquid surface of fast reactor, stability analysis of multiple liquid surfaces, flow instability phenomena of multi-loop system, sloshing in a vessel in which fluid flows, the mechanism of occurrence of self-exciting sloshing in a vessel elucidated by numerical analysis, numerical analysis of manometer vibration excited by flow, numerical analysis of flutter phenomena of aircraft, numerical analysis of aerodynamic elastic problem, mechanism of in-line excitation, numerical analysis of hydrodynamic elastic vibration of tube nest and so on. (K.I.)

  1. Cine: Line excitation by infrared fluorescence in cometary atmospheres (United States)

    de Val-Borro, Miguel; Cordiner, Martin A.; Milam, Stefanie N.; Charnley, Steven B.


    CINE is a Python module for calculating infrared pumping efficiencies that can be applied to the most common molecules found in cometary comae such as water, hydrogen cyanide or methanol. Excitation by solar radiation of vibrational bands followed by radiative decay to the ground vibrational state is one of the main mechanisms for molecular excitation in comets. This code calculates the effective pumping rates for rotational levels in the ground vibrational state scaled by the heliocentric distance of the comet. Line transitions are queried from the latest version of the HITRAN spectroscopic repository using the astroquery affiliated package of astropy. Molecular data are obtained from the LAMDA database. These coefficients are useful for modeling rotational emission lines observed in cometary spectra at sub-millimeter wavelengths. Combined with computational methods to solve the radiative transfer equations based, e.g., on the Monte Carlo algorithm, this model can retrieve production rates and rotational temperatures from the observed emission spectrum.

  2. Multi-frequency excitation

    KAUST Repository

    Younis, Mohammad I.


    Embodiments of multi-frequency excitation are described. In various embodiments, a natural frequency of a device may be determined. In turn, a first voltage amplitude and first fixed frequency of a first source of excitation can be selected for the device based on the natural frequency. Additionally, a second voltage amplitude of a second source of excitation can be selected for the device, and the first and second sources of excitation can be applied to the device. After applying the first and second sources of excitation, a frequency of the second source of excitation can be swept. Using the methods of multi- frequency excitation described herein, new operating frequencies, operating frequency ranges, resonance frequencies, resonance frequency ranges, and/or resonance responses can be achieved for devices and systems.

  3. Rearrangements in ground and excited states

    CERN Document Server

    de Mayo, Paul


    Rearrangements in Ground and Excited States, Volume 3 presents essays on the chemical generation of excited states; the cis-trans isomerization of olefins; and the photochemical rearrangements in trienes. The book also includes essays on the zimmerman rearrangements; the photochemical rearrangements of enones; the photochemical rearrangements of conjugated cyclic dienones; and the rearrangements of the benzene ring. Essays on the photo rearrangements via biradicals of simple carbonyl compounds; the photochemical rearrangements involving three-membered rings or five-membered ring heterocycles;

  4. Geometry optimization and vibrational frequencies of tetracene ...

    African Journals Online (AJOL)

    Tetracene is an organic semiconductor with chemical formula C18H12 used in organic field effecttransistor (OFET) and organic light emitting diode (OLED). In this work, the molecular geometry (optimized bond lengths and bond angles), vibrational frequencies and intensities, HOMO-LUMO Energy gap and Atomic charge ...

  5. Spatial distribution of far-infrared rotationally excited CH+ and OH emission lines in the Orion Bar photodissociation region (United States)

    Parikka, A.; Habart, E.; Bernard-Salas, J.; Goicoechea, J. R.; Abergel, A.; Pilleri, P.; Dartois, E.; Joblin, C.; Gerin, M.; Godard, B.


    Context. The methylidyne cation (CH+) and hydroxyl (OH) are key molecules in the warm interstellar chemistry, but their formation and excitation mechanisms are not well understood. Their abundance and excitation are predicted to be enhanced by the presence of vibrationally excited H2 or hot gas ( 500-1000 K) in photodissociation regions (PDRs) with high incident far-ultraviolet (FUV) radiation field. The excitation may also originate in dense gas (>105 cm-3) followed by nonreactive collisions with H2, H, and electrons. Previous observations of the Orion Bar suggest that the rotationally excited CH+ and OH correlate with the excited CO, which is a tracer of dense and warm gas, and that formation pumping contributes to CH+ excitation. Aims: Our goal is to examine the spatial distribution of the rotationally excited CH+ and OH emission lines in the Orion Bar to establish their physical origin and main formation and excitation mechanisms. Methods: We present spatially sampled maps of the CH+J = 3-2 transition at 119.8 μm and the OH Λ doublet at 84 μm in the Orion Bar over an area of 110″× 110″ with Herschel/PACS. We compare the spatial distribution of these molecules with those of their chemical precursors, C+, O and H2, and tracers of warm and dense gas (high-J CO). We assess the spatial variation of the CH+J = 2-1 velocity-resolved line profile at 1669 GHz with Herschel/HIFI spectrometer observations. Results: The OH and especially CH+ lines correlate well with the high-J CO emission and delineate the warm and dense molecular region at the edge of the Bar. While notably similar, the differences in the CH+ and OH morphologies indicate that CH+ formation and excitation are strongly related to the observed vibrationally excited H2. This, together with the observed broad CH+ line widths, indicates that formation pumping contributes to the excitation of this reactive molecular ion. Interestingly, the peak of the rotationally excited OH 84 μm emission coincides

  6. Vibrational Spectroscopy of Chromatographic Interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Jeanne E. Pemberton


    Chromatographic separations play a central role in DOE-supported fundamental research related to energy, biological systems, the environment, and nuclear science. The overall portfolio of research activities in the Separations and Analysis Program within the DOE Office of Basic Energy Sciences includes support for activities designed to develop a molecular-level understanding of the chemical processes that underlie separations for both large-scale and analytical-scale purposes. The research effort funded by this grant award was a continuation of DOE-supported research to develop vibrational spectroscopic methods to characterize the interfacial details of separations processes at a molecular level.

  7. Vibrational spectroscopy in the electron microscope. (United States)

    Krivanek, Ondrej L; Lovejoy, Tracy C; Dellby, Niklas; Aoki, Toshihiro; Carpenter, R W; Rez, Peter; Soignard, Emmanuel; Zhu, Jiangtao; Batson, Philip E; Lagos, Maureen J; Egerton, Ray F; Crozier, Peter A


    Vibrational spectroscopies using infrared radiation, Raman scattering, neutrons, low-energy electrons and inelastic electron tunnelling are powerful techniques that can analyse bonding arrangements, identify chemical compounds and probe many other important properties of materials. The spatial resolution of these spectroscopies is typically one micrometre or more, although it can reach a few tens of nanometres or even a few ångströms when enhanced by the presence of a sharp metallic tip. If vibrational spectroscopy could be combined with the spatial resolution and flexibility of the transmission electron microscope, it would open up the study of vibrational modes in many different types of nanostructures. Unfortunately, the energy resolution of electron energy loss spectroscopy performed in the electron microscope has until now been too poor to allow such a combination. Recent developments that have improved the attainable energy resolution of electron energy loss spectroscopy in a scanning transmission electron microscope to around ten millielectronvolts now allow vibrational spectroscopy to be carried out in the electron microscope. Here we describe the innovations responsible for the progress, and present examples of applications in inorganic and organic materials, including the detection of hydrogen. We also demonstrate that the vibrational signal has both high- and low-spatial-resolution components, that the first component can be used to map vibrational features at nanometre-level resolution, and that the second component can be used for analysis carried out with the beam positioned just outside the sample--that is, for 'aloof' spectroscopy that largely avoids radiation damage.

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

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, Michael C.; Weber, J. Mathias, E-mail: [JILA, University of Colorado at Boulder, 440 UCB, Boulder, Colorado 80309-0440 (United States); Department of Chemistry and Biochemistry, University of Colorado at Boulder, 215UCB, Boulder, Colorado 80309-0215 (United States); Baraban, Joshua H. [Department of Chemistry and Biochemistry, University of Colorado at Boulder, 215UCB, Boulder, Colorado 80309-0215 (United States); Matthews, Devin A. [Institute for Computational Engineering and Science, University of Texas at Austin, 201 E. 24th St., Austin, Texas 78712 (United States); Stanton, John F. [Department of Chemistry and Biochemistry, University of Texas at Austin, 1 University Station A5300, Austin, Texas 78712-0165 (United States)


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

  9. Effective properties of mechanical systems under high-frequency excitation at multiple frequencies

    DEFF Research Database (Denmark)

    Thomsen, Jon Juel


    Effects of strong high-frequency excitation at multiple frequencies (multi-HFE) are analyzed for a class of generally nonlinear systems. The effects are illustrated for a simple pendulum system with a vibrating support, and for a parametrically excited flexible beam. For the latter, theoretical...

  10. Vibration Penalty Estimates for Indoor Annoyance Caused by Sonic Boom (United States)

    Rathsam, Jonathan; Klos, Jacob


    Commercial supersonic flight is currently forbidden over land because sonic booms have historically caused unacceptable annoyance levels in overflown communities. NASA is providing data and expertise to noise regulators as they consider relaxing the ban for future quiet supersonic aircraft. One key objective is a predictive model for indoor annoyance based on factors such as noise and indoor vibration levels. The current study quantified the increment in indoor sonic boom annoyance when sonic booms can be felt directly through structural vibrations in addition to being heard. A shaker mounted below each chair in the sonic boom simulator emulated vibrations transmitting through the structure to that chair. The vibration amplitudes were determined from numeric models of a large range of residential structures excited by the same sonic boom waveforms used in the experiment. The analysis yielded vibration penalties, which are the increments in sound level needed to increase annoyance as much as the vibration does. For sonic booms at acoustic levels from 75 to 84 dB Perceived Level, vibration signals with lower amplitudes (+1 sigma) yielded penalties from 0 to 5 dB, and vibration signals with higher amplitudes (+3 sigma) yielded penalties from 6 to 10 dB.

  11. The diffraction signatures of individual vibrational modes in polyatomic molecules (United States)

    Ryu, Seol; Weber, Peter M.; Stratt, Richard M.


    Though one normally thinks of single-molecule diffraction studies as tools for eliciting molecular geometry, molecular diffraction patterns are really the Fourier transforms of complete molecular wave functions. There is thus at least the possibility of imaging the vibrational wave functions of polyatomic molecules by means of a pump-probe diffraction experiment: the pump laser could prepare a specific vibrational state and an electron or x-ray could then be diffracted off the molecule some short time later. The present paper develops the general theory of diffraction signatures for individual vibrational wave functions in polyatomic molecules and investigates the feasibility of seeing such signatures experimentally using the example of a linear triatomic molecule modeled after CS2. Although aligned molecules in specific vibrational quantum states turn out to exhibit very characteristic diffraction signatures, the signatures of the vibrational wave functions are partially washed out for the complete isotropy expected from gas phase molecules. Nonetheless, it is possible to design a diffraction experiment using a pump-dump sequence with a polarized laser beam which will select a nonisotropic sample of vibrationally excited molecules. We show that the resulting level of anisotropy should enhance the diffraction signature, helping to distinguish different vibrational components. These model calculations therefore suggest the possibility of observing the dynamics of vibrational wave packets using experimentally realizable diffraction techniques.

  12. Adaptive control of an active seat for occupant vibration reduction (United States)

    Gan, Zengkang; Hillis, Andrew J.; Darling, Jocelyn


    The harmful effects on human performance and health caused by unwanted vibration from vehicle seats are of increasing concern. This paper presents an active seat system to reduce the vibration level transmitted to the seat pan and the occupants' body under low frequency periodic excitation. Firstly, the detail of the mechanical structure is given and the active seat dynamics without external load are characterized by vibration transmissibility and frequency responses under different excitation forces. Owing the nonlinear and time-varying behaviour of the proposed system, a Filtered-x least-mean-square (FXLMS) adaptive control algorithm with on-line Fast-block LMS (FBLMS) identification process is employed to manage the system operation for high vibration cancellation performance. The effectiveness of the active seat system is assessed through real-time experimental tests using different excitation profiles. The system identification results show that an accurate estimation of the secondary path is achieved by using the FBLMS on-line technique. Substantial reduction is found for cancelling periodic vibration containing single and multiple frequencies. Additionally, the robustness and stability of the control system are validated through transient switching frequency tests.

  13. Sound Radiation of Aerodynamically Excited Flat Plates into Cavities

    Directory of Open Access Journals (Sweden)

    Johannes Osterziel


    Full Text Available Flow-induced vibrations and the sound radiation of flexible plate structures of different thickness mounted in a rigid plate are experimentally investigated. Therefore, flow properties and turbulent boundary layer parameters are determined through measurements with a hot-wire anemometer in an aeroacoustic wind tunnel. Furthermore, the excitation of the vibrating plate is examined by laser scanning vibrometry. To describe the sound radiation and the sound transmission of the flexible aluminium plates into cavities, a cuboid-shaped room with adjustable volume and 34 flush-mounted microphones is installed at the non flow-excited side of the aluminium plates. Results showed that the sound field inside the cavity is on the one hand dependent on the flow parameters and the plate thickness and on the other hand on the cavity volume which indirectly influences the level and the distribution of the sound pressure behind the flexible plate through different excited modes.

  14. Research on a Novel Exciting Method for a Sandwich Transducer Operating in Longitudinal-Bending Hybrid Modes. (United States)

    Liu, Yingxiang; Shen, Qiangqiang; Shi, Shengjun; Deng, Jie; Chen, Weishan; Wang, Liang


    A novel exciting method for a sandwich type piezoelectric transducer operating in longitudinal-bending hybrid vibration modes is proposed and discussed, in which the piezoelectric elements for the excitations of the longitudinal and bending vibrations share the same axial location, but correspond to different partitions. Whole-piece type piezoelectric plates with three separated partitions are used, in which the center partitions generate the first longitudinal vibration, while the upper and lower partitions produce the second bending vibration. Detailed comparisons between the proposed exciting method and the traditional one were accomplished by finite element method (FEM) calculations, which were further verified by experiments. Compared with the traditional exciting method using independent longitudinal ceramics and bending ceramics, the proposed method achieves higher electromechanical coupling factors and larger vibration amplitudes, especially for the bending vibration mode. This novel exciting method for longitudinal-bending hybrid vibrations has not changed the structural dimensions of the sandwich transducer, but markedly improves the mechanical output ability, which makes it very helpful and meaningful in designing new piezoelectric actuators operated in longitudinal-bending hybrid vibration modes.

  15. The Shock and Vibration Digest. Volume 18, Number 10 (United States)


    plained. 86-1865 Random Vibration of Rotating Machine« under Earthquake Excitations B, Samali, K.B. Kim, J.N. Yang George Washington Univ...AD-A164 207/3/GAR KEY WORDS: Soils, Constitutive equations Topics in these appendices to An-A164 206 include: stress analysis; Cayley -Hamilton

  16. On Modal Parameter Estimates from Ambient Vibration Tests

    DEFF Research Database (Denmark)

    Agneni, A.; Brincker, Rune; Coppotelli, B.


    Modal parameter estimates from ambient vibration testing are turning into the preferred technique when one is interested in systems under actual loadings and operational conditions. Moreover, with this approach, expensive devices to excite the structure are not needed, since it can be adequately...

  17. Model Indepedent Vibration Control


    Yuan, Jing


    A NMIFC system is proposed for broadband vibration control. It has two important features. Feature F1 is that the NMIFC is stable without introducing any invasive effects, such as probing signals or controller perturbations, into the vibration system; feature F2 is

  18. Vibration Theory, Vol. 3

    DEFF Research Database (Denmark)

    Nielsen, Søren R. K.

    The present textbook has been written based on previous lecture notes for a course on stochastic vibration theory that is being given on the 9th semester at Aalborg University for M. Sc. students in structural engineering. The present 4th edition of this textbook on linear stochastic vibration...

  19. Vibration Theory, Vol. 3

    DEFF Research Database (Denmark)

    Nielsen, Søren R. K.

    The present textbook has been written based on previous lecture notes for a course on stochastic vibration theory that is being given on the 9th semester at Aalborg University for M. Sc. students in structural engineering. The present 2nd edition of this textbook on linear stochastic vibration...

  20. Hydroelastic Vibrations of Ships

    DEFF Research Database (Denmark)

    Jensen, Jørgen Juncher; Folsø, Rasmus


    A formula for the necessary hull girder bending stiffness required to avoid serious springing vibrations is derived. The expression takes into account the zero crossing period of the waves, the ship speed and main dimensions. For whipping vibrations the probability of exceedance for the combined...

  1. Gearbox vibration diagnostic analyzer (United States)


    This report describes the Gearbox Vibration Diagnostic Analyzer installed in the NASA Lewis Research Center's 500 HP Helicopter Transmission Test Stand to monitor gearbox testing. The vibration of the gearbox is analyzed using diagnostic algorithms to calculate a parameter indicating damaged components.

  2. Mechanical vibration and shock analysis, sinusoidal vibration

    CERN Document Server

    Lalanne, Christian


    Everything engineers need to know about mechanical vibration and one authoritative reference work! This fully updated and revised 3rd edition addresses the entire field of mechanical vibration and shock as one of the most important types of load and stress applied to structures, machines and components in the real world. Examples include everything from the regular and predictable loads applied to turbines, motors or helicopters by the spinning of their constituent parts to the ability of buildings to withstand damage from wind loads or explosions, and the need for cars to m

  3. Minimization of the Vibration Energy of Thin-Plate Structures and the Application to the Reduction of Gearbox Vibration (United States)

    Inoue, Katsumi; Krantz, Timothy L.


    While the vibration analysis of gear systems has been developed, a systematic approach to the reduction of gearbox vibration has been lacking. The technique of reducing vibration by shifting natural frequencies is proposed here for gearboxes and other thin-plate structures using the theories of finite elements, modal analysis, and optimization. A triangular shell element with 18 degrees of freedom is developed for structural and dynamic analysis. To optimize, the overall vibration energy is adopted as the objective function to be minimized at the excitation frequency by varying the design variable (element thickness) under the constraint of overall constant weight. Modal analysis is used to determine the sensitivity of the vibration energy as a function of the eigenvalues and eigenvectors. The optimum design is found by the gradient projection method and a unidimensional search procedure. By applying the computer code to design problems for beams and plates, it was verified that the proposed method is effective in reducing vibration energy. The computer code is also applied to redesign the NASA Lewis gear noise rig test gearbox housing. As one example, only the shape of the top plate is varied, and the vibration energy levels of all the surfaces are reduced, yielding an overall reduction of 1/5 compared to the initial design. As a second example, the shapes of the top and two side plates are varied to yield an overall reduction in vibration energy of 1/30.

  4. Vibrational spectroscopic characterization of fluoroquinolones (United States)

    Neugebauer, U.; Szeghalmi, A.; Schmitt, M.; Kiefer, W.; Popp, J.; Holzgrabe, U.


    Quinolones are important gyrase inhibitors. Even though they are used as active agents in many antibiotics, the detailed mechanism of action on a molecular level is so far not known. It is of greatest interest to shed light on this drug-target interaction to provide useful information in the fight against growing resistances and obtain new insights for the development of new powerful drugs. To reach this goal, on a first step it is essential to understand the structural characteristics of the drugs and the effects that are caused by the environment in detail. In this work we report on Raman spectroscopical investigations of a variety of gyrase inhibitors (nalidixic acid, oxolinic acid, cinoxacin, flumequine, norfloxacin, ciprofloxacin, lomefloxacin, ofloxacin, enoxacin, sarafloxacin and moxifloxacin) by means of micro-Raman spectroscopy excited with various excitation wavelengths, both in the off-resonance region (532, 633, 830 and 1064 nm) and in the resonance region (resonance Raman spectroscopy at 244, 257 and 275 nm). Furthermore DFT calculations were performed to assign the vibrational modes, as well as for an identification of intramolecular hydrogen bonding motifs. The effect of small changes in the drug environment was studied by adding successively small amounts of water until physiological low concentrations of the drugs in aqueous solution were obtained. At these low concentrations resonance Raman spectroscopy proved to be a useful and sensitive technique. Supplementary information was obtained from IR and UV/vis spectroscopy.

  5. Influence of 2'-deoxy sugar moiety on excited-state protonation equilibrium of adenine and adenosine with acridine inside SDS micelles: a time-resolved study with quantum chemical calculations. (United States)

    Sarangi, Manas Kumar; Bhattacharyya, Dhananjay; Basu, Samita


    The protonation dynamics of the DNA base adenine (Ade) and its nucleoside 2'-deoxyadenosine (d-Ade) are investigated by monitoring the deprotonation kinetics of an N-heterocyclic DNA intercalator, acridine (Acr), in the confined environment of sodium dodecyl sulfate (SDS) micelles. Protonation of acridine (AcrH(+)) occurs at the hydrophilic interface and this species remains in dynamic equilibrium with its deprotonated counterpart (Acr) inside the hydrophobic core of SDS micelles. Quenching of the fluorescence of AcrH(+)* at 478 nm is observed after addition of Ade and d-Ade with Stern-Volmer constant (K(SV)) 298 and 75 M(-1), respectively, with a concomitant increment in Acr* at 425 nm. Time-resolved fluorescence studies reveal quenching in the lifetime of AcrH(+)*. The relative amplitude of AcrH(+)* decreases from 0.97 to 0.51 and 0.97 to 0.89 with equimolar addition of Ade and d-Ade, respectively. These observations are explained by excited-state proton transfer (ESPT) from AcrH(+)* to the bases. The reduced K(SV) value and negligible change in the relative amplitudes of AcrH(+)* with d-Ade infer that ESPT is hindered substantially by the presence of a 2'-deoxy sugar unit. Transient time-resolved absorption spectra of Acr reflect that Ade reduces the absorbance of (3)AcrH(+)*; however, d-Ade keeps it unaltered for more than a time delay of 2 μs. The optimized geometries calculated by quantum chemical methods reflect deprotonation of AcrH(+)* with protonation at the N1 position of Ade, while it remains protonated with d-Ade. The hindered ESPT between AcrH(+)* and d-Ade singles out the significance of the 2'-deoxy sugar moiety in controlling the deprotonation kinetics. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Vibrational Scattering Anisotropy Generated by Multichannel Quantum Interference (United States)

    Miron, Catalin; Kimberg, Victor; Morin, Paul; Nicolas, Christophe; Kosugi, Nobuhiro; Gavrilyuk, Sergey; Gel'Mukhanov, Faris


    Based on angularly and vibrationally resolved electron spectroscopy measurements in acetylene, we report the first observation of anomalously strong vibrational anisotropy of resonant Auger scattering through the C 1s→π* excited state. We provide a theoretical model explaining the new phenomenon by three coexisting interference effects: (i) interference between resonant and direct photoionization channels, (ii) interference of the scattering channels through the core-excited bending states with orthogonal orientation of the molecular orbitals, (iii) scattering through two wells of the double-well bending mode potential. The interplay of nuclear and electronic motions offers in this case a new type of nuclear wave packet interferometry sensitive to the anisotropy of nuclear dynamics: whether which-path information is available or not depends on the final vibrational state serving for path selection.

  7. Effect of horizontal wave barriers on ground vibration propagation. (United States)

    Grau, L; Laulagnet, B


    The aim of this article is to introduce a method to mitigate ground surface vibration through a flexural plate coupled to the ground and acting as a horizontal wave barrier. Using the thin plate hypothesis, two flexural plates are coupled to the ground, the first plate being the excited plate and the second plate the horizontal wave barrier. For instance, the first plate may represent a slab track and be excited by the tramway wheels. A solution to the problem can be found using a spatial two-dimensional Fourier transform of the elastodynamics equation for the ground and a modal decomposition for the flexural plate vibration. The authors show that vibration is substantially mitigated by the horizontal wave barrier and depends on its thickness and width. When the top surface wavelength becomes smaller than twice the plate width, the horizontal wave barrier acts as a wave barrier in the frequency range of interest, i.e., from 20 Hz.

  8. Vibration Properties of a Steel-PMMA Composite Beam

    Directory of Open Access Journals (Sweden)

    Yuyang He


    Full Text Available A steel-polymethyl methacrylate (steel-PMMA beam was fabricated to investigate the vibration properties of a one-dimensional phononic crystal structure. The experimental system included an excitation system, a signal acquisition system, and a data analysis and processing system. When an excitation signal was exerted on one end of the beam, the signals of six response points were collected with acceleration sensors. Subsequent signal analysis showed that the beam was attenuated in certain frequency ranges. The lumped mass method was then used to calculate the bandgap of the phononic crystal beam to analyze the vibration properties of a beam made of two different materials. The finite element method was also employed to simulate the vibration of the phononic crystal beam, and the simulation results were consistent with theoretical calculations. The existence of the bandgap was confirmed experimentally and theoretically, which allows for the potential applications of phononic crystals, including wave guiding and filtering, in integrated structures.

  9. A Novel Vibration Mode Testing Method for Cylindrical Resonators Based on Microphones

    Directory of Open Access Journals (Sweden)

    Yongmeng Zhang


    Full Text Available Non-contact testing is an important method for the study of the vibrating characteristic of cylindrical resonators. For the vibratory cylinder gyroscope excited by piezo-electric electrodes, mode testing of the cylindrical resonator is difficult. In this paper, a novel vibration testing method for cylindrical resonators is proposed. This method uses a MEMS microphone, which has the characteristics of small size and accurate directivity, to measure the vibration of the cylindrical resonator. A testing system was established, then the system was used to measure the vibration mode of the resonator. The experimental results show that the orientation resolution of the node of the vibration mode is better than 0.1°. This method also has the advantages of low cost and easy operation. It can be used in vibration testing and provide accurate results, which is important for the study of the vibration mode and thermal stability of vibratory cylindrical gyroscopes.

  10. Vibrations of rotating machinery

    CERN Document Server

    Matsushita, Osami; Kanki, Hiroshi; Kobayashi, Masao; Keogh, Patrick


    This book opens with an explanation of the vibrations of a single degree-of-freedom (dof) system for all beginners. Subsequently, vibration analysis of multi-dof systems is explained by modal analysis. Mode synthesis modeling is then introduced for system reduction, which aids understanding in a simplified manner of how complicated rotors behave. Rotor balancing techniques are offered for rigid and flexible rotors through several examples. Consideration of gyroscopic influences on the rotordynamics is then provided and vibration evaluation of a rotor-bearing system is emphasized in terms of forward and backward whirl rotor motions through eigenvalue (natural frequency and damping ratio) analysis. In addition to these rotordynamics concerning rotating shaft vibration measured in a stationary reference frame, blade vibrations are analyzed with Coriolis forces expressed in a rotating reference frame. Other phenomena that may be assessed in stationary and rotating reference frames include stability characteristic...

  11. Nondestructive inspection and vibration analysis of disbonds in carbon fibre structures using laser diode shearography (United States)

    Steinchen, Wolfgang; Gan, Ymin; Kupfer, Gerhard; Maeckel, Peter


    University of Kassel and isi-sys have extended the application of shearography to quantitative vibration analysis and developed a portable automatic controlled shearography system. The Vibrograph is already used for vibration measurements in industry for example of electronic boards typically in combination with laboratory shakers in harmonic excitation modes. Now a small portable piezo shaker permits local excitation of the defects such as delaminations and disbonds. Vibrating in their natural mode shapes the Vibrograph detects the location of the defects within the fiber structure.

  12. Measurement of Translational and Angular Vibration Using a Scanning Laser Doppler Vibrometer

    Directory of Open Access Journals (Sweden)

    A.B. Stanbridge


    Full Text Available An experimental procedure for obtaining angular and translational vibration in one measurement, using a continuously scanning laser Doppler vibrometer, is described. Sinusoidal scanning, in a straight line, enables one angular vibration component to be measured, but by circular scanning, two principal angular vibrations and their directions can be derived directly from the frequency response sidebands. Examples of measurements on a rigid cube are given. Processes of narrow-band random excitation and modal analysis are illustrated with reference to measurements on a freely suspended beam. Sideband frequency response references are obtained by using multiplied excitation force and mirror-drive signals.

  13. Excited states 2

    CERN Document Server

    Lim, Edward C


    Excited States, Volume 2 is a collection of papers that deals with molecules in the excited states. The book describes the geometries of molecules in the excited electronic states. One paper describes the geometries of a diatomic molecule and of polyatomic molecules; it also discusses the determination of the many excited state geometries of molecules with two, three, or four atoms by techniques similar to diatomic spectroscopy. Another paper introduces an ordered theory related to excitons in pure and mixed molecular crystals. This paper also presents some experimental data such as those invo

  14. Vibrationally Driven Hydrogen Abstraction Reaction by Bromine Radical in Solution (United States)

    Shin, Jae Yoon; Shalowski, Michael A.; Crim, F. Fleming


    Previously, we have shown that preparing reactants in specific vibrational states can affect the product state distribution and branching ratios in gas phase reactions. In the solution phase, however, no vibrational mediation study has been reported to date. In this work, we present our first attempt of vibrationally mediated bimolecular reaction in solution. Hydrogen abstraction from a solvent by a bromine radical can be a good candidate to test the effect of vibrational excitation on reaction dynamics because this reaction is highly endothermic and thus we can suppress any thermally initiated reaction in our experiment. Br radical quickly forms CT (charge transfer) complex with solvent molecule once it is generated from photolysis of a bromine source. The CT complex strongly absorbs visible light, which allows us to use electronic transient absorption for tracking Br radical population. For this experiment, we photolyze bromoform solution in dimethyl sulfoxide (DMSO) solvent with 267 nm to generate Br radical and excite the C-H stretch overtone of DMSO with 1700 nm a few hundred femtoseconds after the photolysis. Then, we monitor the population of Br-DMSO complex with 400 nm as a function of delay time between two pump beams and probe beam. As a preliminary result, we observed the enhancement of loss of Br-DMSO complex population due to the vibrational excitation. We think that increased loss of Br-DMSO complex is attributed to more loss of Br radical that abstracts hydrogen from DMSO and it is the vibrational excitation that promotes the reaction. To make a clear conclusion, we will next utilize infrared probing to directly detect HBr product formation.

  15. Time-resolved vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Tokmakoff, Andrei [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Champion, Paul [Northeastern Univ., Boston, MA (United States); Heilweil, Edwin J. [National Inst. of Standards and Technology (NIST), Boulder, CO (United States); Nelson, Keith A. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Ziegler, Larry [Boston Univ., MA (United States)


    This document contains the Proceedings from the 14th International Conference on Time-Resolved Vibrational Spectroscopy, which was held in Meredith, NH from May 9-14, 2009. The study of molecular dynamics in chemical reaction and biological processes using time-resolved spectroscopy plays an important role in our understanding of energy conversion, storage, and utilization problems. Fundamental studies of chemical reactivity, molecular rearrangements, and charge transport are broadly supported by the DOE's Office of Science because of their role in the development of alternative energy sources, the understanding of biological energy conversion processes, the efficient utilization of existing energy resources, and the mitigation of reactive intermediates in radiation chemistry. In addition, time-resolved spectroscopy is central to all fiveof DOE's grand challenges for fundamental energy science. The Time-Resolved Vibrational Spectroscopy conference is organized biennially to bring the leaders in this field from around the globe together with young scientists to discuss the most recent scientific and technological advances. The latest technology in ultrafast infrared, Raman, and terahertz spectroscopy and the scientific advances that these methods enable were covered. Particular emphasis was placed on new experimental methods used to probe molecular dynamics in liquids, solids, interfaces, nanostructured materials, and biomolecules.

  16. Research on a Composite Power-Superimposed Ultrasonic Vibrator for Wire Drawing

    Directory of Open Access Journals (Sweden)

    Shen Liu


    Full Text Available Vibration power and amplitude are essential factors in ultrasonic drawing processes, especially for difficult-to-draw materials like titanium and its alloys. This paper presents a new composite power-superimposed ultrasonic vibrator for wire drawing which was driven by three separate ultrasonic transducers. The transducers were uniformly distributed around the circular cross section of the vibrator, with their axes along the radial direction and pointing to the center. The vibrator can concentrate the vibrational energy of multiple transducers and transform the radial vibration into a longitudinal vibrator because of the Poisson effect and therefore output larger vibration power and amplitude. In the paper, the four-terminal network method was used to establish the vibration equations of the vibrator. The FE model was established in ANSYS to investigate its characteristics under various excitation conditions. A prototype was manufactured and measurements were performed to verify the validation of FEA results. The results matched well with the theoretical results. It was found that the composite vibrator achieved an amplitude of about 40 μm when driven by square wave signals with 120° in phase difference, which implies a potential way of applying ultrasonic vibration to the processing of difficult-to-draw materials.

  17. Smart paint sensor for monitoring structural vibrations (United States)

    Al-Saffar, Y.; Aldraihem, O.; Baz, A.


    A class of smart paint sensors is proposed for monitoring the structural vibration of beams. The sensor is manufactured from an epoxy resin which is mixed with carbon black nano-particles to make it electrically conducting and sensitive to mechanical vibrations. A comprehensive theoretical and experimental investigation is presented to understand the underlying phenomena governing the operation of this class of paint sensors and evaluate its performance characteristics. A theoretical model is presented to model the electromechanical behavior of the sensor system using molecular theory. The model is integrated with an amplifier circuit in order to predict the current and voltage developed by the paint sensor when subjected to loading. Furthermore, the sensor/amplifier circuit models are coupled with a finite element model of a base beam to which the sensor is bonded. The resulting multi-field model is utilized to predict the behavior of both the sensor and the beam when subjected to a wide variety of vibration excitations. The predictions of the multi-field finite element model are validated experimentally and the behavior of the sensor is evaluated both in the time and the frequency domains. The performance of the sensor is compared with the performance of conventional strain gages to emphasize its potential and merits. The presented techniques are currently being extended to sensors that can monitor the vibration and structural power flow of two-dimensional structures.

  18. High-resolution excitation and absorption spectroscopy of gas-phase p-coumaric acid: unveiling an elusive chromophore. (United States)

    Smolarek, Szymon; Vdovin, Alexander; Perrier, Dayinta L; Smit, Jorrit P; Drabbels, Marcel; Buma, Wybren J


    We report on the first successful high-resolution spectroscopic studies on isolated para-coumaric acid, the chromophore of the photoactive yellow protein which has become a model system for studying biological light-induced signal transduction. Employing various double-resonance multiphoton ionization techniques in combination with mass-resolved ion detection and the results of quantum chemical calculations, we identify three conformations the molecule can adopt under our experimental conditions. The vibrational activity in the excitation spectra allows us to conclude that in the Franck-Condon region accessed from the ground state S(1) is the V'(pipi*) state. Interestingly, we find considerable out-of-plane vibrational activity, indicating that the molecule adopts a nonplanar geometry in S(1). The ionization requirements show that after excitation rapid internal conversion takes place to a lower-lying npi* state. Such a state has been postulated by ab initio calculations on para-coumaric acid and derivatives, but until the present study no direct evidence had been found for its presence.

  19. Characterization of trans-dioxotechnetium(V) and technetium(II)phosphine excited states and spectroelectrochemical detection of pertechnetate

    Energy Technology Data Exchange (ETDEWEB)

    Bryan, Samuel A.; Del Negro, Andy S.; Wang, Zheming; Hubler, Timothy L.; Heineman, William R.; Seliskar, Carl J.; Sullivan, Brian P.


    We report the first examples of excited-state luminescence from technetium complexes. We have examined a series of trans-dioxo complexes of Tc(V) and a Tc(I/II) phosphine complex and compare their respective photophysical properties with the corresponding rhenium analogues. When excited with a 415 nm laser, the Tc(V) complexes luminesce in the 700-800 nm range and have excited state lifetimes in the range of several microseconds at room temperature. The low-temperature luminescence spectra of the technetium complexes have also been investigated. Distinct vibrational band progressions are resolved in the low-temperature luminescence spectra. Excited state lifetimes at 5 K vary between tens of microseconds to several milliseconds for the dioxo-technetium complexes. In addition, a previously known Tc(I) complex, [Tc(DMPE) 3]+ which has been used as a radiography imaging agent has been demonstrated in our labs to fluoresce in the visible wavelength region upon a one-electron reversible oxidation to form the Tc(II), [Tc(DMPE)3]2+ complex in aqueous solution. The luminescence of [Tc(DMPE)3]2+ was observed by illuminating the solution complex with a 404 nm excitation while performing the reversible electrochemical experiment. In a recent application, we have focused on making thin chemically-selective films for sensing radioactive technetium compounds and in this effort have developed a fluorescence-based spectroelectrochemical sensor. Characterization of the new dioxo-technetium(V) and technetium(II)phosphine excited states as well as application of the respective chromophores for use in a spectroelectrochemical sensor for pertechnetate will be discussed.

  20. Forced Vibration Analysis for a FGPM Cylindrical Shell

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    Hong-Liang Dai


    Full Text Available This article presents an analytical study for forced vibration of a cylindrical shell which is composed of a functionally graded piezoelectric material (FGPM. The cylindrical shell is assumed to have two-constituent material distributions through the thickness of the structure, and material properties of the cylindrical shell are assumed to vary according to a power-law distribution in terms of the volume fractions for constituent materials, the exact solution for the forced vibration problem is presented. Numerical results are presented to show the effect of electric excitation, thermal load, mechanical load and volume exponent on the static and force vibration of the FGPM cylindrical shell. The goal of this investigation is to optimize the FGPM cylindrical shell in engineering, also the present solution can be used in the forced vibration analysis of cylindrical smart elements.