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Sample records for anharmonic vibrational dynamics

  1. Perturbative treatment of anharmonic vibrational effects on bond distances: an extended Langevin dynamics method.

    Science.gov (United States)

    Shen, Tonghao; Su, Neil Qiang; Wu, Anan; Xu, Xin

    2014-03-05

    In this work, we first review the perturbative treatment of an oscillator with cubic anharmonicity. It is shown that there is a quantum-classical correspondence in terms of mean displacement, mean-squared displacement, and the corresponding variance in the first-order perturbation theory, provided that the amplitude of the classical oscillator is fixed at the zeroth-order energy of quantum mechanics EQM (0). This correspondence condition is realized by proposing the extended Langevin dynamics (XLD), where the key is to construct a proper driving force. It is assumed that the driving force adopts a simple harmonic form with its amplitude chosen according to EQM (0), while the driving frequency chosen as the harmonic frequency. The latter can be improved by using the natural frequency of the system in response to the potential if its anharmonicity is strong. By comparing to the accurate numeric results from discrete variable representation calculations for a set of diatomic species, it is shown that the present method is able to capture the large part of anharmonicity, being competitive with the wave function-based vibrational second-order perturbation theory, for the whole frequency range from ∼4400 cm(-1) (H2 ) to ∼160 cm(-1) (Na2 ). XLD shows a substantial improvement over the classical molecular dynamics which ceases to work for hard mode when zero-point energy effects are significant. Copyright © 2013 Wiley Periodicals, Inc.

  2. Nuclear catalysis mediated by localized anharmonic vibrations

    OpenAIRE

    Dubinko, Vladimir

    2015-01-01

    In many-body nonlinear systems with sufficient anharmonicity, a special kind of lattice vibrations, namely, Localized Anharmonic Vibrations (LAVs) can be excited either thermally or by external triggering, in which the amplitude of atomic oscillations greatly exceeds that of harmonic oscillations (phonons) that determine the system temperature. Coherency and persistence of LAVs may have drastic effect on quantum tunneling due to correlation effects discovered by Schrodinger and Robertson in 1...

  3. Anharmonic Vibrational Spectroscopy on Metal Transition Complexes

    Science.gov (United States)

    Latouche, Camille; Bloino, Julien; Barone, Vincenzo

    2014-06-01

    Advances in hardware performance and the availability of efficient and reliable computational models have made possible the application of computational spectroscopy to ever larger molecular systems. The systematic interpretation of experimental data and the full characterization of complex molecules can then be facilitated. Focusing on vibrational spectroscopy, several approaches have been proposed to simulate spectra beyond the double harmonic approximation, so that more details become available. However, a routine use of such tools requires the preliminary definition of a valid protocol with the most appropriate combination of electronic structure and nuclear calculation models. Several benchmark of anharmonic calculations frequency have been realized on organic molecules. Nevertheless, benchmarks of organometallics or inorganic metal complexes at this level are strongly lacking despite the interest of these systems due to their strong emission and vibrational properties. Herein we report the benchmark study realized with anharmonic calculations on simple metal complexes, along with some pilot applications on systems of direct technological or biological interest.

  4. Anharmonic vibrational spectroscopic investigation of malonaldehyde

    International Nuclear Information System (INIS)

    Alparone, A.; Millefiori, S.

    2003-01-01

    Anharmonic IR spectra of H-bonded and non-H-bonded conformers of malonaldehyde (MA) and its isotopomers MA-D 6 D 8 and MA-D 7 D 9 have been computed by the Vibrational-Self-Consistent-Field (VSCF) and the correlation-corrected-VSCF (CC-VSCF) techniques using ab initio MP2/6-31G*(+p) potential energies. The agreement between the experimental and calculated frequencies is significantly improved to within 2-3%. Anharmonic contributions are substantial especially for νOH of the H-bonded form, by reducing the harmonic value by more than 500 cm -1 . The effect is less important in the non-H-bonded form. The νOH stretching mode is strongly coupled with the ν 3 mode (essentially νCH 7 ) and with the in-plane and out-of-plane OH bending deformations. H-bond formation and deuteration batochromically shift νOH by an amount which is influenced by the anharmonic terms, the major contribution arising from coupling between modes. The comparison with the νOH mode of some other H-bonded systems suggests that anharmonic correction follows H-bonding strength

  5. Internal molecular dynamics of LaI3. I. Potential energy function of vibrational modes in harmonic and anharmonic approximations

    International Nuclear Information System (INIS)

    Giricheva, N.I.; Girichev, G.V.; Smorodin, S.V.

    2007-01-01

    Scanning of potential energy surface in the LaI 3 molecule along normal coordinates are realized using the B3LYP/SDD,SDD method. The most anharmonicity is shown to have a potential function of non-planar oscillation ν 2 (A 2 ''). Effect of anharmonicity on the value of mean-square oscillation amplitudes and oscillation spectrum of the molecule is established. It is noted that the account of anharmonicity of potential functions leads to decreasing mean-square oscillation amplitudes [ru

  6. Stochastic many-body perturbation theory for anharmonic molecular vibrations

    Energy Technology Data Exchange (ETDEWEB)

    Hermes, Matthew R. [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801 (United States); Hirata, So, E-mail: sohirata@illinois.edu [Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, Illinois 61801 (United States); CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan)

    2014-08-28

    A new quantum Monte Carlo (QMC) method for anharmonic vibrational zero-point energies and transition frequencies is developed, which combines the diagrammatic vibrational many-body perturbation theory based on the Dyson equation with Monte Carlo integration. The infinite sums of the diagrammatic and thus size-consistent first- and second-order anharmonic corrections to the energy and self-energy are expressed as sums of a few m- or 2m-dimensional integrals of wave functions and a potential energy surface (PES) (m is the vibrational degrees of freedom). Each of these integrals is computed as the integrand (including the value of the PES) divided by the value of a judiciously chosen weight function evaluated on demand at geometries distributed randomly but according to the weight function via the Metropolis algorithm. In this way, the method completely avoids cumbersome evaluation and storage of high-order force constants necessary in the original formulation of the vibrational perturbation theory; it furthermore allows even higher-order force constants essentially up to an infinite order to be taken into account in a scalable, memory-efficient algorithm. The diagrammatic contributions to the frequency-dependent self-energies that are stochastically evaluated at discrete frequencies can be reliably interpolated, allowing the self-consistent solutions to the Dyson equation to be obtained. This method, therefore, can compute directly and stochastically the transition frequencies of fundamentals and overtones as well as their relative intensities as pole strengths, without fixed-node errors that plague some QMC. It is shown that, for an identical PES, the new method reproduces the correct deterministic values of the energies and frequencies within a few cm{sup −1} and pole strengths within a few thousandths. With the values of a PES evaluated on the fly at random geometries, the new method captures a noticeably greater proportion of anharmonic effects.

  7. Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress

    OpenAIRE

    Monserrat, Bartomeu; Drummond, N. D.; Needs, R. J.

    2013-01-01

    A unified approach is used to study vibrational properties of periodic systems with first-principles methods and including anharmonic effects. Our approach provides a theoretical basis for the determination of phonon-dependent quantities at finite temperatures. The low-energy portion of the Born-Oppenheimer energy surface is mapped and used to calculate the total vibrational energy including anharmonic effects, electron-phonon coupling, and the vibrational contribution to the stress tensor. W...

  8. Ab initio calculations of anharmonic vibrational circular dichroism intensities of trans-2,3-dideuteriooxirane

    DEFF Research Database (Denmark)

    Bak, KL; Bludsky, O.; Jorgensen, P

    1995-01-01

    A priori theory is derived for anharmonic calculations of vibrational circular dichroism (VCD). The anharmonic VCD expression is gauge origin independent and reduce to the magnetic field perturbation theory expression in the double-harmonic approximation. The theory has been implemented using...... for the atomic axial tensors and using second-order Moller-Plesset theory for the atomic polar tensors and the force fields, The changes of the vibrational rotatory strengths from anharmonicities are small, and do not explain the previously observed large discrepancies between the double-harmonic results...

  9. Dynamic of cold-atom tips in anharmonic potentials

    Science.gov (United States)

    Menold, Tobias; Federsel, Peter; Rogulj, Carola; Hölscher, Hendrik; Fortágh, József

    2016-01-01

    Background: Understanding the dynamics of ultracold quantum gases in an anharmonic potential is essential for applications in the new field of cold-atom scanning probe microscopy. Therein, cold atomic ensembles are used as sensitive probe tips to investigate nanostructured surfaces and surface-near potentials, which typically cause anharmonic tip motion. Results: Besides a theoretical description of this anharmonic tip motion, we introduce a novel method for detecting the cold-atom tip dynamics in situ and real time. In agreement with theory, the first measurements show that particle interactions and anharmonic motion have a significant impact on the tip dynamics. Conclusion: Our findings will be crucial for the realization of high-sensitivity force spectroscopy with cold-atom tips and could possibly allow for the development of advanced spectroscopic techniques such as Q-control. PMID:28144505

  10. First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals

    Science.gov (United States)

    Tadano, Terumasa; Tsuneyuki, Shinji

    2018-04-01

    We review our recent development of a first-principles lattice dynamics method that can treat anharmonic effects nonperturbatively. The method is based on the self-consistent phonon theory, and temperature-dependent phonon frequencies can be calculated efficiently by incorporating recent numerical techniques to estimate anharmonic force constants. The validity of our approach is demonstrated through applications to cubic strontium titanate, where overall good agreement with experimental data is obtained for phonon frequencies and lattice thermal conductivity. We also show the feasibility of highly accurate calculations based on a hybrid exchange-correlation functional within the present framework. Our method provides a new way of studying lattice dynamics in severely anharmonic materials where the standard harmonic approximation and the perturbative approach break down.

  11. Anharmonicities of coupled β and γ vibrations discussed in a simple model

    International Nuclear Information System (INIS)

    Piepenbring, R.; Silvestre-Brac, B.; Szymanski, Z.

    1984-01-01

    The multiphonon method based on β and γ phonons is tested in a simple model allowing an exact solution for a many body fermion system where pairing and quadrupole forces are acting. The properties exhibiting the anharmonicities of the lowest-lying vibrational states of positive parity are nicely reproduced by this method. (orig.)

  12. Anharmonicities of coupled β and γ vibrations discussed in a simple model

    International Nuclear Information System (INIS)

    Piepenbring, R.; Silvestre-Brac, B.; Szymanski, Z.

    1983-11-01

    The multiphonon method based on β and γ phonons is tested in a simple model allowing an exact solution for a many body fermion system where pairing and quadrupole forces are acting. The properties exhibiting the anharmonicities of the lowest-lying vibrational states of positive parity are nicely reproduced by this method

  13. Anharmonic thermal vibrations of be metal found in the MEM nuclear density map

    International Nuclear Information System (INIS)

    Takata, Masaki; Sakata, Makoto; Larsen, F.K.; Kumazawa, Shintaro; Iversen, B.B.

    1993-01-01

    A direct observation of the thermal vibrations of Be metal was performed by the Maximum Entropy Method (MEM) using neutron single crystal data. In the previous study, the existence of the small but significant cubic anharmonicity of Be has been found by the conventional least squares refinement of the observed structure factors [Larsen, Lehmann and Merisalo (1980) Acta Cryst. A36, 159-163]. In the present study, the same data were used for the MEM analysis which are comprised of 48 reflections up to sinθ/λ = 1.41A -1 in order to obtain the high resolution nuclear density of Be without using any thermal vibrational model. It was directly visible in the MEM map that not only the cubic terms but also quartic anharmonicities exist in the thermal vibrations of Be nuclei. In order to evaluate thermal parameters of Be including anharmonic terms quantitatively, the least squares refinement of the effective one-particle potential (OPP) parameters up to quartic term was carried out by using the MEM nuclear densities around atomic sites as the data set to be fitted. It was found that the present treatment has a great advantage to decide the most appropriate model of OPP by visually comparing the model with MEM density map. As a result of the least squares refinement, the anharmonic thermal parameters are obtained as α 33 = -0.340(5)[eV/A 3 ], α 40 = 0, β 20 = 9.89(1)[eV/A 4 ] and γ 00 = 0. No other anharmonic term was significant. (author)

  14. Vibrational spectroscopy of the G...C base pair: Experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings

    Czech Academy of Sciences Publication Activity Database

    Brauer, B.; Gerber, R. B.; Kabeláč, Martin; Hobza, Pavel; Bakker, J. M.; Abo-Riziq, A.; Vries de, M. S.

    2005-01-01

    Roč. 109, - (2005), s. 6974-6984 ISSN 1089-5639 Grant - others:NSF(US) CHE-0244341 Institutional research plan: CEZ:AV0Z40550506 Keywords : nucleic acids bases * vibrational spectrum * frequencies anharmonicity Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.898, year: 2005

  15. Anharmonic Vibrations of an "Ideal" Hooke's Law Oscillator

    Science.gov (United States)

    Thomchick, John; McKelvey, J. P.

    1978-01-01

    Presents a model describing the vibrations of a mass connected to fixed supports by "ideal" Hooke's law springs which may serve as a starting point in the study of the properties of irons in a crystal undergoing soft mode activated transition. (SL)

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

    Energy Technology Data Exchange (ETDEWEB)

    Meier, Patrick; Oschetzki, Dominik; Rauhut, Guntram, E-mail: rauhut@theochem.uni-stuttgart.de [Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart (Germany); Berger, Robert [Clemens-Schöpf Institut für Organische Chemie and Biochemie, Technische Universität Darmstadt, Petersenstrasse 22, 64287 Darmstadt (Germany)

    2014-05-14

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

  17. Numerical solutions of anharmonic vibration of BaO and SrO molecules

    Energy Technology Data Exchange (ETDEWEB)

    Pramudito, Sidikrubadi; Sanjaya, Nugraha Wanda [Theoretical Physics Division, Department of Physics, Bogor Agricultural University, Jalan Meranti Kampus IPB Dramaga Bogor 16680 (Indonesia); Sumaryada, Tony, E-mail: tsumaryada@ipb.ac.id [Theoretical Physics Division, Department of Physics, Bogor Agricultural University, Jalan Meranti Kampus IPB Dramaga Bogor 16680 (Indonesia); Computational Biophysics and Molecular Modeling Research Group (CBMoRG), Department of Physics, Bogor Agricultural University, Jalan Meranti Kampus IPB Dramaga Bogor 16680 (Indonesia)

    2016-03-11

    The Morse potential is a potential model that is used to describe the anharmonic behavior of molecular vibration between atoms. The BaO and SrO molecules, which are two almost similar diatomic molecules, were investigated in this research. Some of their properties like the value of the dissociation energy, the energy eigenvalues of each energy level, and the profile of the wavefunctions in their correspondence vibrational states were presented in this paper. Calculation of the energy eigenvalues and plotting the wave function’s profiles were performed using Numerov method combined with the shooting method. In general we concluded that the Morse potential solved with numerical methods could accurately produce the vibrational properties and the wavefunction behavior of BaO and SrO molecules from the ground state to the higher states close to the dissociation level.

  18. Vibrational spectra and thermal rectification in three-dimensional anharmonic lattices

    International Nuclear Information System (INIS)

    Lan Jinghua; Li Baowen

    2007-01-01

    We study thermal rectification in a three-dimensional model consisting of two segments of anharmonic lattices. One segment consists of layers of harmonic oscillator arrays coupled to a substrate potential, which is a three-dimensional Frenkel-Kontorova model, and the other segment is a three-dimensional Fermi-Pasta-Ulam model. We study the vibrational bands of the two lattices analytically and numerically, and find that, by choosing the system parameters properly, the rectification can be as high as a few thousands, which is high enough to be observed in experiment. Possible experiments in nanostructures are discussed

  19. Investigation of the vibration spectrum of SbSI crystals in harmonic and in anharmonic approximations

    International Nuclear Information System (INIS)

    Audzijonis, A.; Zigas, L.; Vinokurova, I.V.; Farberovic, O.V.; Zaltauskas, R.; Cijauskas, E.; Pauliukas, A.; Kvedaravicius, A.

    2006-01-01

    The force constants of SbSI crystal have been calculated by the pseudo-potential method. The frequencies and normal coordinates of SbSI vibration modes along the c (z) direction have been determined in harmonic approximation. The potential energies of SbSI normal modes dependence on normal coordinates along the c (z) direction V(z) have been determined in anharmonic approximation, taking into account the interaction between the phonons. It has been found, that in the range of 30-120 cm -1 , the vibrational spectrum is determined by a V(z) double-well normal mode, but in the range of 120-350 cm -1 , it is determined by a V(z) single-well normal mode

  20. Polyad quantum numbers and multiple resonances in anharmonic vibrational studies of polyatomic molecules.

    Science.gov (United States)

    Krasnoshchekov, Sergey V; Stepanov, Nikolay F

    2013-11-14

    In the theory of anharmonic vibrations of a polyatomic molecule, mixing the zero-order vibrational states due to cubic, quartic and higher-order terms in the potential energy expansion leads to the appearance of more-or-less isolated blocks of states (also called polyads), connected through multiple resonances. Such polyads of states can be characterized by a common secondary integer quantum number. This polyad quantum number is defined as a linear combination of the zero-order vibrational quantum numbers, attributed to normal modes, multiplied by non-negative integer polyad coefficients, which are subject to definition for any particular molecule. According to Kellman's method [J. Chem. Phys. 93, 6630 (1990)], the corresponding formalism can be conveniently described using vector algebra. In the present work, a systematic consideration of polyad quantum numbers is given in the framework of the canonical Van Vleck perturbation theory (CVPT) and its numerical-analytic operator implementation for reducing the Hamiltonian to the quasi-diagonal form, earlier developed by the authors. It is shown that CVPT provides a convenient method for the systematic identification of essential resonances and the definition of a polyad quantum number. The method presented is generally suitable for molecules of significant size and complexity, as illustrated by several examples of molecules up to six atoms. The polyad quantum number technique is very useful for assembling comprehensive basis sets for the matrix representation of the Hamiltonian after removal of all non-resonance terms by CVPT. In addition, the classification of anharmonic energy levels according to their polyad quantum numbers provides an additional means for the interpretation of observed vibrational spectra.

  1. A study of anharmonic al and nonlinear behaviours of vibrations of atomic nuclei

    International Nuclear Information System (INIS)

    Volpe, M.C.

    1997-01-01

    Double Giant Resonances, vibrational states in which a Giant Resonance is excited on top of another Giant Resonance, have been in the last years the object of many theories and studies. Whereas the measured energies and widths of these states agree with a theoretical predictions, the measured excitation cross sections on the other hand are almost always larger than the calculated ones. The standard theoretical approaches are based both on a harmonic approximation for the collective motion on the nucleus and on its linear response to an external field. In this work the influence of anharmonicities and non-linearities in the external field on the excitation of Double Giant Resonances are studied. First, an oscillator model and an extension of the Lipkin-Meshkow-Glick model are used to study the effects of anharmonicities and non-linearities on the excitation probabilities. The results show that these terms can influence the excitation probability of the second excited state in a significant way. Secondly, these exactly soluble schematic models are used to study some of the approximations made in microscopic calculations based on boson expansion methods and also some aspects on the time-dependent mean field approach. Finally, a microscopic calculation of the Coulomb excitation cross sections of Double Giant Resonances is presented for several nuclei. It is found that, for 208 Pb, the inclusion of anharmonicities and non-linearities and the consideration of many states that play a role in the excitation process give a satisfactory agreement between calculated and observed cross sections. (author)

  2. Anharmonic vibrational modes of chemisorbed H on the Rh(001) surface

    International Nuclear Information System (INIS)

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

    1988-01-01

    The potential for H atoms in the vicinity of the fourfold hollow chemisorption site on the Rh(001) surface at monolayer coverage is calculated using local-density-functional theory, and the linear-augmented-plane-wave method. The potential is found to contain important anharmonic components, one that couples parallel and perpendicular motion, and another producing azimuthal anisotropy. Variational solutions are found for the ground and low-lying excited states of H and D in this potential. The fundamental asymmetric- and symmetric-stretch H vibrational excitations are found to have energies of 67 and 92 meV. The latter agrees with recent experimental results, and higher-lying experimental modes are interpreted as mixed excitations. Comparisons are made with spring-constant models, calculated potentials for H on Ni and Pd(001), and theories of Bloch states for H on Ni

  3. Anharmonicity of lattice vibrations induced by charged nickel additions in A sup 2 B sup 6 semiconductors

    CERN Document Server

    Sokolov, V I; Shirokov, E A; Kislov, A N

    2002-01-01

    Paper presents the results of investigations into lattice vibrations induced by nickel impurities charged negatively as to the lattice in ZnSe:Ni, ZnO:Ni, ZnS:Ni, CdS:Ni semiconductors. To investigate into vibrations one applies a sensitive technique of field exciton-oscillation spectroscopy. One observes experimentally oscillating reiterations of the impurity exciton head line including the intensive peaks of combined repetitions up to the 8-th order. The experimental results are discussed on the basis of the model estimations of oscillations of a lattice with a charged impurity centre, as well as, on the ground of calculations for oscillations of monoatomic chain with high anharmonicity. Charged impurity centres are shown to induce new oscillations of lattice - impurity anharmonic modes

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

    Energy Technology Data Exchange (ETDEWEB)

    Slenkamp, Karla M.; Lynch, Michael S.; Van Kuiken, Benjamin E.; Brookes, Jennifer F.; Bannan, Caitlin C.; Daifuku, Stephanie L.; Khalil, Munira, E-mail: mkhalil@chem.washington.edu [Department of Chemistry, University of Washington, Box 351700, Seattle, Washington 98195 (United States)

    2014-02-28

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

  5. The influence of anharmonic vibrations of the core to M2-transition between low-lying states in 115Sn

    International Nuclear Information System (INIS)

    Sy Savane, Y.

    1995-12-01

    The influence of the anharmonicity of the core vibration, on the magnetic transition 11/2 - 1 → 7/2 + 1 in 115 Sn have been investigated in the frame of the quasiparticle-phonon nuclear model. The model wave function includes a ''quasiparticle + two phonons'' component. The performed numerical calculations show that those effects cannot explain the strong reduction of the M2-transition observed in the experiment. A full agreement with the experimental value is obtained with g eff s = 0.42g free s . (author). 10 refs, 2 figs, 1 tab

  6. The influence of anharmonic and solvent effects on the theoretical vibrational spectra of the guanine-cytosine base pairs in Watson-Crick and Hoogsteen configurations.

    Science.gov (United States)

    Bende, Attila; Muntean, Cristina M

    2014-03-01

    The theoretical IR and Raman spectra of the guanine-cytosine DNA base pairs in Watson-Crick and Hoogsteen configurations were computed using DFT method with M06-2X meta-hybrid GGA exchange-correlation functional, including the anharmonic corrections and solvent effects. The results for harmonic frequencies and their anharmonic corrections were compared with our previously calculated values obtained with the B3PW91 hybrid GGA functional. Significant differences were obtained for the anharmonic corrections calculated with the two different DFT functionals, especially for the stretching modes, while the corresponding harmonic frequencies did not differ considerable. For the Hoogtseen case the H⁺ vibration between the G-C base pair can be characterized as an asymmetric Duffing oscillator and therefore unrealistic anharmonic corrections for normal modes where this proton vibration is involved have been obtained. The spectral modification due to the anharmonic corrections, solvent effects and the influence of sugar-phosphate group for the Watson-Crick and Hoogsteen base pair configurations, respectively, were also discussed. For the Watson-Crick case also the influence of the stacking interaction on the theoretical IR and Raman spectra was analyzed. Including the anharmonic correction in our normal mode analysis is essential if one wants to obtain correct assignments of the theoretical frequency values as compared with the experimental spectra.

  7. The influence of anharmonic core vibrations in the X-ray bond charge analysis of A/sup N/B/sup 8-N/ compounds

    International Nuclear Information System (INIS)

    Pietsch, U.

    1982-01-01

    X-ray structure amplitudes of elemental and A 3 B 5 semiconductors can be described by means of spherical atomic form factors and an additional scattered particle at the position of the centre of the covalent bond between next neighbours named bond charge. For this analysis anharmonic core vibrations were neglegted. In this note the influence is estimated of anharmonic core vibrations on the total structure amplitudes of some zinc-blende compounds (GaAs, ZnSe, CuBr, InSb, and CuCl)

  8. Two-step approach to the dynamics of coupled anharmonic oscillators

    International Nuclear Information System (INIS)

    Chung, N. N.; Chew, L. Y.

    2009-01-01

    We have further extended the two-step approach developed by Chung and Chew [N. N. Chung and L. Y. Chew, Phys. Rev. A 76, 032113 (2007)] to the solution of the quantum dynamics of general systems of N-coupled anharmonic oscillators. The idea is to employ an optimized basis set to represent the dynamical quantum states of these oscillator systems. The set is generated via the action of the optimized Bogoliubov transformed bosonic operators on the optimal squeezed vacuum product state. The procedure requires (i) applying the two-step approach to the eigendecomposition of the time evolution operator and (ii) transforming the representation of the initial state from the original to the optimal bases. We have applied the formalism to examine the dynamics of squeezing and entanglement of several anharmonic oscillator systems.

  9. Heterogeneous Dynamics of Coupled Vibrations

    NARCIS (Netherlands)

    Cringus, Dan; Jansen, Thomas I. C.; Pshenichnikov, Maxim S.; Schoenlein, RW; Corkum, P; DeSilvestri, S; Nelson, KA; Riedle, E

    2009-01-01

    Frequency-dependent dynamics of coupled stretch vibrations of a water molecule are revealed by 2D IR correlation spectroscopy. These are caused by non-Gaussian fluctuations of the environment around the individual OH stretch vibrations.

  10. Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101 \\xAF 0) interface from a high-dimensional neural network potential

    Science.gov (United States)

    Quaranta, Vanessa; Hellström, Matti; Behler, Jörg; Kullgren, Jolla; Mitev, Pavlin D.; Hermansson, Kersti

    2018-06-01

    Unraveling the atomistic details of solid/liquid interfaces, e.g., by means of vibrational spectroscopy, is of vital importance in numerous applications, from electrochemistry to heterogeneous catalysis. Water-oxide interfaces represent a formidable challenge because a large variety of molecular and dissociated water species are present at the surface. Here, we present a comprehensive theoretical analysis of the anharmonic OH stretching vibrations at the water/ZnO(101 ¯ 0) interface as a prototypical case. Molecular dynamics simulations employing a reactive high-dimensional neural network potential based on density functional theory calculations have been used to sample the interfacial structures. In the second step, one-dimensional potential energy curves have been generated for a large number of configurations to solve the nuclear Schrödinger equation. We find that (i) the ZnO surface gives rise to OH frequency shifts up to a distance of about 4 Å from the surface; (ii) the spectrum contains a number of overlapping signals arising from different chemical species, with the frequencies decreasing in the order ν(adsorbed hydroxide) > ν(non-adsorbed water) > ν(surface hydroxide) > ν(adsorbed water); (iii) stretching frequencies are strongly influenced by the hydrogen bond pattern of these interfacial species. Finally, we have been able to identify substantial correlations between the stretching frequencies and hydrogen bond lengths for all species.

  11. A study of anharmonic al and nonlinear behaviours of vibrations of atomic nuclei; Etude des comportements anharmonioques et non lineaires des vibrations des noyaux atomiques

    Energy Technology Data Exchange (ETDEWEB)

    Volpe, M.C. [Caen Univ., 14 (France)

    1997-12-31

    Double Giant Resonances, vibrational states in which a Giant Resonance is excited on top of another Giant Resonance, have been in the last years the object of many theories and studies. Whereas the measured energies and widths of these states agree with a theoretical predictions, the measured excitation cross sections on the other hand are almost always larger than the calculated ones. The standard theoretical approaches are based both on a harmonic approximation for the collective motion on the nucleus and on its linear response to an external field. In this work the influence of anharmonicities and non-linearities in the external field on the excitation of Double Giant Resonances are studied. First, an oscillator model and an extension of the Lipkin-Meshkow-Glick model are used to study the effects of anharmonicities and non-linearities on the excitation probabilities. The results show that these terms can influence the excitation probability of the second excited state in a significant way. Secondly, these exactly soluble schematic models are used to study some of the approximations made in microscopic calculations based on boson expansion methods and also some aspects on the time-dependent mean field approach. Finally, a microscopic calculation of the Coulomb excitation cross sections of Double Giant Resonances is presented for several nuclei. It is found that, for {sup 208} Pb, the inclusion of anharmonicities and non-linearities and the consideration of many states that play a role in the excitation process give a satisfactory agreement between calculated and observed cross sections. (author). 113 refs.

  12. Systematic studies of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher derivative methods: Applications to asymmetric and symmetric top and linear polyatomic molecules

    Energy Technology Data Exchange (ETDEWEB)

    Clabo, D.A. Jr.

    1987-04-01

    Inclusion of the anharmonicity normal mode vibrations (i.e., the third and fourth (and higher) derivatives of a molecular Born-Oppenheimer potential energy surface) is necessary in order to theoretically reproduce experimental fundamental vibrational frequencies of a molecule. Although ab initio determinations of harmonic vibrational frequencies may give errors of only a few percent by the inclusion of electron correlation within a large basis set for small molecules, in general, molecular fundamental vibrational frequencies are more often available from high resolution vibration-rotation spectra. Recently developed analytic third derivatives methods for self-consistent-field (SCF) wavefunctions have made it possible to examine with previously unavailable accuracy and computational efficiency the anharmonic force fields of small molecules.

  13. Systematic studies of molecular vibrational anharmonicity and vibration-rotation interaction by self-consistent-field higher derivative methods: Applications to asymmetric and symmetric top and linear polyatomic molecules

    International Nuclear Information System (INIS)

    Clabo, D.A. Jr.

    1987-04-01

    Inclusion of the anharmonicity normal mode vibrations [i.e., the third and fourth (and higher) derivatives of a molecular Born-Oppenheimer potential energy surface] is necessary in order to theoretically reproduce experimental fundamental vibrational frequencies of a molecule. Although ab initio determinations of harmonic vibrational frequencies may give errors of only a few percent by the inclusion of electron correlation within a large basis set for small molecules, in general, molecular fundamental vibrational frequencies are more often available from high resolution vibration-rotation spectra. Recently developed analytic third derivatives methods for self-consistent-field (SCF) wavefunctions have made it possible to examine with previously unavailable accuracy and computational efficiency the anharmonic force fields of small molecules

  14. Inelastic neutron scattering, Raman, vibrational analysis with anharmonic corrections, and scaled quantum mechanical force field for polycrystalline L-alanine

    Energy Technology Data Exchange (ETDEWEB)

    Williams, Robert W. [Department of Biomedical Informatics, Uniformed Services University, 4301 Jones Bridge Road, Bethesda, MD 20815 (United States)], E-mail: bob@bob.usuhs.mil; Schluecker, Sebastian [Institute of Physical Chemistry, University of Wuerzburg, Wuerzburg (Germany); Hudson, Bruce S. [Department of Chemistry, Syracuse University, Syracuse, NY (United States)

    2008-01-22

    A scaled quantum mechanical harmonic force field (SQMFF) corrected for anharmonicity is obtained for the 23 K L-alanine crystal structure using van der Waals corrected periodic boundary condition density functional theory (DFT) calculations with the PBE functional. Scale factors are obtained with comparisons to inelastic neutron scattering (INS), Raman, and FT-IR spectra of polycrystalline L-alanine at 15-23 K. Calculated frequencies for all 153 normal modes differ from observed frequencies with a standard deviation of 6 wavenumbers. Non-bonded external k = 0 lattice modes are included, but assignments to these modes are presently ambiguous. The extension of SQMFF methodology to lattice modes is new, as are the procedures used here for providing corrections for anharmonicity and van der Waals interactions in DFT calculations on crystals. First principles Born-Oppenheimer molecular dynamics (BOMD) calculations are performed on the L-alanine crystal structure at a series of classical temperatures ranging from 23 K to 600 K. Corrections for zero-point energy (ZPE) are estimated by finding the classical temperature that reproduces the mean square displacements (MSDs) measured from the diffraction data at 23 K. External k = 0 lattice motions are weakly coupled to bonded internal modes.

  15. Inelastic neutron scattering, Raman, vibrational analysis with anharmonic corrections, and scaled quantum mechanical force field for polycrystalline L-alanine

    International Nuclear Information System (INIS)

    Williams, Robert W.; Schluecker, Sebastian; Hudson, Bruce S.

    2008-01-01

    A scaled quantum mechanical harmonic force field (SQMFF) corrected for anharmonicity is obtained for the 23 K L-alanine crystal structure using van der Waals corrected periodic boundary condition density functional theory (DFT) calculations with the PBE functional. Scale factors are obtained with comparisons to inelastic neutron scattering (INS), Raman, and FT-IR spectra of polycrystalline L-alanine at 15-23 K. Calculated frequencies for all 153 normal modes differ from observed frequencies with a standard deviation of 6 wavenumbers. Non-bonded external k = 0 lattice modes are included, but assignments to these modes are presently ambiguous. The extension of SQMFF methodology to lattice modes is new, as are the procedures used here for providing corrections for anharmonicity and van der Waals interactions in DFT calculations on crystals. First principles Born-Oppenheimer molecular dynamics (BOMD) calculations are performed on the L-alanine crystal structure at a series of classical temperatures ranging from 23 K to 600 K. Corrections for zero-point energy (ZPE) are estimated by finding the classical temperature that reproduces the mean square displacements (MSDs) measured from the diffraction data at 23 K. External k = 0 lattice motions are weakly coupled to bonded internal modes

  16. High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: Structural and vibrational properties including quantum and anharmonic effects

    Science.gov (United States)

    Bianco, Raffaello; Errea, Ion; Calandra, Matteo; Mauri, Francesco

    2018-06-01

    We study the structural and vibrational properties of the high-temperature superconducting sulfur trihydride and trideuteride in the high-pressure I m 3 ¯m and R 3 m phases by first-principles density-functional-theory calculations. On lowering pressure, the rhombohedral transition I m 3 ¯m →R 3 m is expected, with hydrogen-bond desymmetrization and occurrence of trigonal lattice distortion. With both Perdew-Burke-Ernzerhof (PBE) and Becke-Lee-Yang-Parr (BLYP) exchange-correlation functional, in hydrostatic conditions we find that, contrary to what is suggested in some recent experiments, if the rhombohedral distortion exists it affects mainly the hydrogen bonds, whereas the resulting cell distortion is minimal. We estimate that the occurrence of a stress anisotropy of approximately 10 % could explain this discrepancy. Assuming hydrostatic conditions, we calculate the critical pressure at which the rhombohedral transition occurs. Quantum and anharmonic effects, which are relevant in this system, are included at nonperturbative level with the stochastic self-consistent harmonic approximation. Within this approach, we determine the transition pressure by calculating the free-energy Hessian, a method that allows to estimate the critical pressure with much higher precision (and much lower computational cost) compared with the free-energy "finite-difference" approach previously used. Using PBE and BLYP, we find that quantum anharmonic effects are responsible for a strong reduction of the critical pressure with respect to the one obtained with the classical harmonic approach. Interestingly, for the two functionals, even if the transition pressures at classical harmonic level differ by 83 GPa, the transition pressures including quantum anharmonic effects differ only by 23 GPa. Moreover, we observe a prominent isotope effect, as we estimate higher transition pressure for D3S than for H3S . Finally, within the stochastic self-consistent harmonic approximation, with PBE

  17. Non-Gaussian wave packet dynamics in anharmonic potential: Cumulant expansion treatment

    International Nuclear Information System (INIS)

    Toutounji, Mohamad

    2015-01-01

    This manuscript utilizes cumulant expansion as an alternative algebraic approach to evaluating integrals and solving a system of nonlinear differential equations for probing anharmonic dynamics in condensed phase systems using Morse oscillator. These integrals and differential equations become harder to solve as the anharmonicity of the system goes beyond that of Morse oscillator description. This algebraic approach becomes critically important in case of Morse oscillator as it tends to exhibit divergent dynamics and numerical uncertainties at low temperatures. The autocorrelation function is calculated algebraically and compared to the exact one for they match perfectly. It is also compared to the approximate autocorrelation function using the differential equations technique reported in Toutounji (2014) for weak and strong electron–phonon coupling cases. It is found that the present cumulant method is more efficient, and easier to use, than the exact expression. Deviation between the approximate autocorrelation function and the exact autocorrelation function starts to arise as the electron–phonon coupling strength increases. The autocorrelation function obtained using cumulants identically matches the exact autocorrelation function, thereby surpassing the approach presented in Toutounji (2014). The advantage of the present methodology is its applicability to various types of electron–phonon coupling cases. Additionally, the herein approach only uses algebraic techniques, thereby avoiding both the divergence integral and solving a set of linear first- and second-order partial differential equations as was done in previous work. Model calculations are presented to demonstrate the accuracy of the herein work

  18. Transport processes and sound velocity in vibrationally non-equilibrium gas of anharmonic oscillators

    Science.gov (United States)

    Rydalevskaya, Maria A.; Voroshilova, Yulia N.

    2018-05-01

    Vibrationally non-equilibrium flows of chemically homogeneous diatomic gases are considered under the conditions that the distribution of the molecules over vibrational levels differs significantly from the Boltzmann distribution. In such flows, molecular collisions can be divided into two groups: the first group corresponds to "rapid" microscopic processes whereas the second one corresponds to "slow" microscopic processes (their rate is comparable to or larger than that of gasdynamic parameters variation). The collisions of the first group form quasi-stationary vibrationally non-equilibrium distribution functions. The model kinetic equations are used to study the transport processes under these conditions. In these equations, the BGK-type approximation is used to model only the collision operators of the first group. It allows us to simplify derivation of the transport fluxes and calculation of the kinetic coefficients. Special attention is given to the connection between the formulae for the bulk viscosity coefficient and the sound velocity square.

  19. Implementation of ternary Shor’s algorithm based on vibrational states of an ion in anharmonic potential

    Science.gov (United States)

    Liu, Wei; Chen, Shu-Ming; Zhang, Jian; Wu, Chun-Wang; Wu, Wei; Chen, Ping-Xing

    2015-03-01

    It is widely believed that Shor’s factoring algorithm provides a driving force to boost the quantum computing research. However, a serious obstacle to its binary implementation is the large number of quantum gates. Non-binary quantum computing is an efficient way to reduce the required number of elemental gates. Here, we propose optimization schemes for Shor’s algorithm implementation and take a ternary version for factorizing 21 as an example. The optimized factorization is achieved by a two-qutrit quantum circuit, which consists of only two single qutrit gates and one ternary controlled-NOT gate. This two-qutrit quantum circuit is then encoded into the nine lower vibrational states of an ion trapped in a weakly anharmonic potential. Optimal control theory (OCT) is employed to derive the manipulation electric field for transferring the encoded states. The ternary Shor’s algorithm can be implemented in one single step. Numerical simulation results show that the accuracy of the state transformations is about 0.9919. Project supported by the National Natural Science Foundation of China (Grant No. 61205108) and the High Performance Computing (HPC) Foundation of National University of Defense Technology, China.

  20. Fluctuations and Anharmonicity in Lead Iodide Perovskites from Molecular Dynamics Supercell Simulationss

    KAUST Repository

    Carignano, Marcelo Andrés

    2017-09-05

    We present a systematic study based on first principles molecular dynamics simulations of lead iodide perovskites with three different cations, including methylammonium (MA), formamidinium (FA) and cesium. Using the high temperature perovskite structure as a reference, we investigate the instabilities that develop as the material is cooled down to 370 K. All three perovskites display anharmonicity in the motion of the iodine atoms, with the stronger effect observed for the MAPbI$_3$ and CsPbI$_3$. At high temperature, this behavior can be traced back to the reduced effective size of the Cs$^+$ and MA$^+$ cations. MAPbI$_3$ undergoes a spontaneous phase transition within our simulation model driven by the dipolar interaction between neighboring MA cations as the temperature is decreased from 450 K. The reverse transformation from tetragonal to cubic is also monitored through the large distribution of the octahedral tilting angles accompanied by an increase in the anharmonicity of the iodine atoms motion. Both MA and FA hybrid perovskites show a strong coupling between the molecular orientations and the local lattice deformations, suggesting mixed order-disorder/displacive characters of the high temperature phase transitions.

  1. Coherent vibrational dynamics

    CERN Document Server

    Lanzani, Guglielmo; De Silvestri, Sandro

    2007-01-01

    Vibrational spectroscopy is a powerful investigation tool for a wide class of materials covering diverse areas in physics, chemistry and biology. The continuous development in the laser field regarding ultrashort pulse generation has led to the possibility of producing light pulses that can follow vibrational motion coupled to the electronic transitions in molecules and solids in real time. Aimed at researchers and graduate students using vibrational spectroscopy, this book provides both introductory chapters as well as more advanced contents reporting on recent progress. It also provides a good starting point for scientists seeking a sound introduction to ultrafast optics and spectroscopic techniques.

  2. Cylindrical Penning traps with dynamic orthogonalized anharmonicity compensation for precision experiments

    International Nuclear Information System (INIS)

    Fei Xiang; Snow, W.M.

    1999-01-01

    Harmonic potentials can be produced in cylindrical ion traps by means of dynamic orthogonalized anharmonicity compensation with use of two (or multiple) sets of compensation electrodes. One special example is for traps with multiple identical electrodes which are not only easy to construct and allow access to the center region of the trap for particle loading and releasing, laser beams, and microwaves, but also flexible in forming harmonic potential wells in many locations. The nested trap configuration and the side-by-side trap configuration are readily available in this special scheme. Analytical solutions for cylindrical traps with multiple sets of compensation potentials are presented. This work will be useful for studies involving Penning trap diagnostics, atomic and molecular interactions (including the production of antihydrogen atoms), accurate mass measurements of exotic particles, and precision measurements of the spin precession frequencies of trapped particles

  3. Cylindrical Penning traps with dynamic orthogonalized anharmonicity compensation for precision experiments

    CERN Document Server

    Fei Xiang

    1999-01-01

    Harmonic potentials can be produced in cylindrical ion traps by means of dynamic orthogonalized anharmonicity compensation with use of two (or multiple) sets of compensation electrodes. One special example is for traps with multiple identical electrodes which are not only easy to construct and allow access to the center region of the trap for particle loading and releasing, laser beams, and microwaves, but also flexible in forming harmonic potential wells in many locations. The nested trap configuration and the side-by-side trap configuration are readily available in this special scheme. Analytical solutions for cylindrical traps with multiple sets of compensation potentials are presented. This work will be useful for studies involving Penning trap diagnostics, atomic and molecular interactions (including the production of antihydrogen atoms), accurate mass measurements of exotic particles, and precision measurements of the spin precession frequencies of trapped particles.

  4. Vibrational spectra of methyllithium and its aggregates: a new interpretation from ab initio anharmonic calculations

    International Nuclear Information System (INIS)

    Gohaud, Neil; Begue, Didier; Pouchan, Claude

    2005-01-01

    The complete quartic force field of methyllithium (CH 3 Li) is computed at the B3LYP/cc-pVTZ level of theory. The vibrational energy levels calculated from a perturbational and a variational procedure are in agreement with the observed spectra except for the C-Li stretching and the symmetric methyl deformation modes for which a disagreement with the experimental assignment given by Andrews is apparent. This discrepancy between experiment and theory is so large that questions are raised either about a correct characterization of, or correct calculations for the monomeric species CH 3 Li. Our theoretical study of methyllithium aggregates (CH 3 Li) n , with n = 2, 3, 4 and 6, gives a new interpretation of the experimental data

  5. Fluctuations and Anharmonicity in Lead Iodide Perovskites from Molecular Dynamics Supercell Simulationss

    KAUST Repository

    Carignano, Marcelo André s; Aravindh, S. Assa; Roqan, Iman S.; Even, Jacky; Katan, Claudine

    2017-01-01

    cations as the temperature is decreased from 450 K. The reverse transformation from tetragonal to cubic is also monitored through the large distribution of the octahedral tilting angles accompanied by an increase in the anharmonicity of the iodine atoms

  6. Bending localization of nitrous oxide under anharmonicity and Fermi coupling: the dynamical potential approach

    International Nuclear Information System (INIS)

    Zhang Chi; Wu Guo-Zhen; Fang Chao

    2010-01-01

    This paper studies the vibrational nonlinear dynamics of nitrous oxide with Fermi coupling between the symmetric stretching and bending coordinates by classical dynamical potential approach. This is a global approach in the sense that the overall dynamics is evidenced by the classical nonlinear variables such as the fixed points and the focus are on a set of levels instead of individual ones. The dynamics of nitrous oxide is demonstrated to be not so much dependent on the excitation energy. Moreover, the localized bending mode is shown to be ubiquitous in all the energy range studied

  7. Microscopic approach to nuclear anharmonicities

    International Nuclear Information System (INIS)

    Matsuo, Masayuki; Shimizu, Yoshifumi; Matsuyanagi, Kenichi

    1985-01-01

    Present status of microscopic study of nuclear anharmonicity phenomena is reviewed from the viewpoint of the time-dependent Hartree-Bogoliubov approach. Both classical- and quantum-mechanical aspects of this approach are discussed. The Bohr-Mottelson-type collective Hamiltonian for anharmonic gamma vibrations is microscopically derived by means of the self-consistent-collective-coordinate method, and applied to the problem of two-phonon states of 168 Er. (orig.)

  8. Dynamical response of vibrating ferromagnets

    CERN Document Server

    Gaganidze, E; Ziese, M

    2000-01-01

    The resonance frequency of vibrating ferromagnetic reeds in a homogeneous magnetic field can be substantially modified by intrinsic and extrinsic field-related contributions. Searching for the physical reasons of the field-induced resonance frequency change and to study the influence of the spin glass state on it, we have measured the low-temperature magnetoelastic behavior and the dynamical response of vibrating amorphous and polycrystalline ferromagnetic ribbons. We show that the magnetoelastic properties depend strongly on the direction of the applied magnetic field. The influence of the re-entrant spin glass transition on these properties is discussed. We present clear experimental evidence that for applied fields perpendicular to the main area of the samples the behavior of ferromagnetic reeds is rather independent of the material composition and magnetic state, exhibiting a large decrease of the resonance frequency. This effect can be very well explained with a model based on the dynamical response of t...

  9. Resolving the Origins of Crystalline Anharmonicity Using Terahertz Time-Domain Spectroscopy and ab Initio Simulations.

    Science.gov (United States)

    Ruggiero, Michael T; Zeitler, J Axel

    2016-11-17

    Anharmonicity has been shown to be an important piece of the fundamental framework that dictates numerous observable phenomena. In particular, anharmonicity is the driving force of vibrational relaxation processes, mechanisms that are integral to the proper function of numerous chemical processes. However, elucidating its origins has proven difficult due to experimental and theoretical challenges, specifically related to separating the anharmonic contributions from other unrelated effects. While no one technique is particularly suited for providing a complete picture of anharmonicity, by combining multiple complementary methods such a characterization can be made. In this study the role of individual atomic interactions on the anharmonic properties of crystalline purine, the building block of many DNA and RNA nucleobases, is studied by experimental terahertz time-domain spectroscopy and first-principles density functional theory (DFT) and ab initio molecular dynamics simulations (AIMD). In particular, the detailed vibrational information provided by the DFT calculations is used to interpret the atomic origins of anharmonic-related effects as determined by the AIMD calculations, which are in good agreement with the experimental data. The results highlight that anharmonicity is especially pronounced in the intermolecular interactions, particularly along the amine hydrogen bond coordinate, and yields valuable insight into what is similarly observed complex biosystems and crystalline solids.

  10. Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided?

    Science.gov (United States)

    Kesharwani, Manoj K; Brauer, Brina; Martin, Jan M L

    2015-03-05

    We have obtained uniform frequency scaling factors λ(harm) (for harmonic frequencies), λ(fund) (for fundamentals), and λ(ZPVE) (for zero-point vibrational energies (ZPVEs)) for the Weigend-Ahlrichs and other selected basis sets for MP2, SCS-MP2, and a variety of DFT functionals including double hybrids. For selected levels of theory, we have also obtained scaling factors for true anharmonic fundamentals and ZPVEs obtained from quartic force fields. For harmonic frequencies, the double hybrids B2PLYP, B2GP-PLYP, and DSD-PBEP86 clearly yield the best performance at RMSD = 10-12 cm(-1) for def2-TZVP and larger basis sets, compared to 5 cm(-1) at the CCSD(T) basis set limit. For ZPVEs, again, the double hybrids are the best performers, reaching root-mean-square deviations (RMSDs) as low as 0.05 kcal/mol, but even mainstream functionals like B3LYP can get down to 0.10 kcal/mol. Explicitly anharmonic ZPVEs only are marginally more accurate. For fundamentals, however, simple uniform scaling is clearly inadequate.

  11. Ab initio anharmonic vibrational frequency predictions for linear proton-bound complexes OC-H(+)-CO and N(2)-H(+)-N(2).

    Science.gov (United States)

    Terrill, Kasia; Nesbitt, David J

    2010-08-01

    Ab initio anharmonic transition frequencies are calculated for strongly coupled (i) asymmetric and (ii) symmetric proton stretching modes in the X-H(+)-X linear ionic hydrogen bonded complexes for OCHCO(+) and N(2)HN(2)(+). The optimized potential surface is calculated in these two coordinates for each molecular ion at CCSD(T)/aug-cc-pVnZ (n = 2-4) levels and extrapolated to the complete-basis-set limit (CBS). Slices through both 2D surfaces reveal a relatively soft potential in the asymmetric proton stretching coordinate at near equilibrium geometries, which rapidly becomes a double minimum potential with increasing symmetric proton acceptor center of mass separation. Eigenvalues are obtained by solution of the 2D Schrödinger equation with potential/kinetic energy coupling explicity taken into account, converged in a distributed Gaussian basis set as a function of grid density. The asymmetric proton stretch fundamental frequency for N(2)HN(2)(+) is predicted at 848 cm(-1), with strong negative anharmonicity in the progression characteristic of a shallow "particle in a box" potential. The corresponding proton stretch fundamental for OCHCO(+) is anomalously low at 386 cm(-1), but with a strong alternation in the vibrational spacing due to the presence of a shallow D(infinityh) transition state barrier (Delta = 398 cm(-1)) between the two equivalent minimum geometries. Calculation of a 2D dipole moment surface and transition matrix elements reveals surprisingly strong combination and difference bands with appreciable intensity throughout the 300-1500 cm(-1) region. Corrected for zero point (DeltaZPE) and thermal vibrational excitation (DeltaE(vib)) at 300 K, the single and double dissociation energies in these complexes are in excellent agreement with thermochemical gas phase ion data.

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

    Science.gov (United States)

    Kellman, Michael E; Tyng, Vivian

    2007-04-01

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

  13. Nonlinear generalization of the quasiparticle random phase approximation for description of anharmonic effects in vibrational spectra: Application to the even Ni isotopes

    International Nuclear Information System (INIS)

    Li, C.T.; Klein, A.

    1979-01-01

    The theory of anharmonic nuclear vibrational motion (nonlinear equations-of-motion method) developed in the preceding paper is applied to atsup 60,62,64atNi, which exhibit one and two phonon quadrupole collective states. A model Hamiltonian consisting of a modified pairing plus quadrupole interaction is studied first by comparing the results of the nonlinear equations-of-motion method with those of an exact diagonalization. Contrary to popular opinion, the model chosen fails to produce a vibrational spectrum, except in the case of 60 Ni, and as a consequence, the nonlinear equations-of-motion method, designed specifically to describe vibrational spectra, accords well with the exact calculations only for this case. A simple method is then described, within the framework of the nonlinear equations-of-motion method, for refining the model Hamiltonian so as to bring it into accord with experiment. In practice, it is found that a simple additional parameter in the Hamiltonian suffices to yield descriptions of the quadrupole states in Ni isotopes comparable in precision to the most up-to-date versions (modified, adjusted, etc.) of the surface delta interaction model

  14. Dynamical instability, strong anharmonicity and electron-phonon coupling in KOs2O6: First-principles calculations

    Science.gov (United States)

    Wang, Wei; Sun, Jiafa; Li, Bin; He, Junqi

    2017-09-01

    First-principles pseudopotential calculations on phonon and electronic properties of β -pyrochlore superconductor KOs2O6 are performed. The imaginary soft-phonon modes with a special double-well potential for the lowest Eu(1) mode and the second lowest T1u(1) mode are reported, which indicates the dynamical instability in KOs2O6. However, the double wells are too small to induce a structural phase transformation in KOs2O6. The strong anharmonicity especially for K T2g(1) phonon mode is got, which is approved to be from the strong electron-phonon coupling that supports the superconductivity in KOs2O6.

  15. Kinematic anharmonicity of internal rotation of molecules

    International Nuclear Information System (INIS)

    Bataev, V.A.; Pupyshev, V.I.; Godunov, I.A.

    2017-01-01

    The methods of analysis the strongly coupled vibrations are proposed for a number of molecules of aromatic and heterocyclic carbonyl (and some others) compounds. The qualitative principles are formulated for molecular systems with a significant kinematic anharmonicity.

  16. Nonadiabatic anharmonic electron transfer

    Energy Technology Data Exchange (ETDEWEB)

    Schmidt, P. P. [Molecular Physics Research, 6547 Kristina Ursula Court, Falls Church, Virginia 22044 (United States)

    2013-03-28

    The effect of an inner sphere, local mode vibration on an electron transfer is modeled using the nonadiabatic transition probability (rate) expression together with both the anharmonic Morse and the harmonic oscillator potential. For an anharmonic inner sphere mode, a variational analysis uses harmonic oscillator basis functions to overcome the difficulties evaluating Morse-model Franck-Condon overlap factors. Individual matrix elements are computed with the use of new, fast, robust, and flexible recurrence relations. The analysis therefore readily addresses changes in frequency and/or displacement of oscillator minimums in the different electron transfer states. Direct summation of the individual Boltzmann weighted Franck-Condon contributions avoids the limitations inherent in the use of the familiar high-temperature, Gaussian form of the rate constant. The effect of harmonic versus anharmonic inner sphere modes on the electron transfer is readily seen, especially in the exoergic, inverted region. The behavior of the transition probability can also be displayed as a surface for all temperatures and values of the driving force/exoergicity {Delta}=-{Delta}G. The temperature insensitivity of the transfer rate is clearly seen when the exoergicity equals the collective reorganization energy ({Delta}={Lambda}{sub s}) along a maximum ln (w) vs. {Delta} ridge of the surface. The surface also reveals additional regions for {Delta} where ln (w) appears to be insensitive to temperature, or effectively activationless, for some kinds of inner sphere contributions.

  17. Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.

    Science.gov (United States)

    Sumner, Isaiah; Iyengar, Srinivasan S

    2007-10-18

    We have introduced a computational methodology to study vibrational spectroscopy in clusters inclusive of critical nuclear quantum effects. This approach is based on the recently developed quantum wavepacket ab initio molecular dynamics method that combines quantum wavepacket dynamics with ab initio molecular dynamics. The computational efficiency of the dynamical procedure is drastically improved (by several orders of magnitude) through the utilization of wavelet-based techniques combined with the previously introduced time-dependent deterministic sampling procedure measure to achieve stable, picosecond length, quantum-classical dynamics of electrons and nuclei in clusters. The dynamical information is employed to construct a novel cumulative flux/velocity correlation function, where the wavepacket flux from the quantized particle is combined with classical nuclear velocities to obtain the vibrational density of states. The approach is demonstrated by computing the vibrational density of states of [Cl-H-Cl]-, inclusive of critical quantum nuclear effects, and our results are in good agreement with experiment. A general hierarchical procedure is also provided, based on electronic structure harmonic frequencies, classical ab initio molecular dynamics, computation of nuclear quantum-mechanical eigenstates, and employing quantum wavepacket ab initio dynamics to understand vibrational spectroscopy in hydrogen-bonded clusters that display large degrees of anharmonicities.

  18. The effects of static quartic anharmonicity on the quantum dynamics of a linear oscillator with time-dependent harmonic frequency: Perturbative analysis and numerical calculations

    International Nuclear Information System (INIS)

    Sarkar, P.; Bhattacharyya, S.P.

    1995-01-01

    The effects of quartic anharmonicity on the quantum dynamics of a linear oscillator with time-dependent force constant (K) or harmonic frequency (ω) are studied both perturbatively and numerically by the time-dependent Fourier grid Hamiltonian method. In the absence of anharmonicity, the ground-state population decreases and the population of an accessible excited state (k = 2.4, 6 ... ) increases with time. However, when anharmonicity is introduced, both the ground- and excited-state populations show typical oscillations. For weak coupling, the population of an accessible excited state at a certain instant of time (short) turns out to be a parabolic function of the anharmonic coupling constant (λ), when all other parameters of the system are kept fixed. This parabolic nature of the excited-state population vs. the λ profile is independent of the specific form of the time dependence of the force constant, K t . However, it depends upon the rate at which K t relaxes. For small anharmonic coupling strength and short time scales, the numerical results corroborate expectations based on the first-order time-dependent perturbative analysis, using a suitably repartitioned Hamiltonian that makes H 0 time-independent. Some of the possible experimental implications of our observations are analyzed, especially in relation to intensity oscillations observed in some charge-transfer spectra in systems in which the dephasing rates are comparable with the time scale of the electron transfer. 21 refs., 7 figs., 1 tab

  19. Dissimilar Dynamics of Coupled Water Vibrations

    NARCIS (Netherlands)

    Jansen, Thomas L. C.; Cringus, Dan; Pshenichnikov, Maxim S.

    2009-01-01

    Dissimilar dynamics of coupled stretch vibrations of a water molecule are revealed by two-dimensional, IR correlation spectroscopy. These are caused by essentially non-Gaussian fluctuations of the electric field exerted by the environment on the individual OH stretch vibrations. Non-Gaussian

  20. Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization

    Science.gov (United States)

    Seko, Atsuto; Togo, Atsushi; Hayashi, Hiroyuki; Tsuda, Koji; Chaput, Laurent; Tanaka, Isao

    2015-11-01

    Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease LTC. However, such trials have yielded successes only within a limited exploration space. Here, we report the virtual screening of a library containing 54 779 compounds. Our strategy is to search the library through Bayesian optimization using for the initial data the LTC obtained from first-principles anharmonic lattice-dynamics calculations for a set of 101 compounds. We discovered 221 materials with very low LTC. Two of them even have an electronic band gap <1 eV , which makes them exceptional candidates for thermoelectric applications. In addition to those newly discovered thermoelectric materials, the present strategy is believed to be powerful for many other applications in which the chemistry of materials is required to be optimized.

  1. Adaptive vibrational configuration interaction (A-VCI): A posteriori error estimation to efficiently compute anharmonic IR spectra

    Science.gov (United States)

    Garnier, Romain; Odunlami, Marc; Le Bris, Vincent; Bégué, Didier; Baraille, Isabelle; Coulaud, Olivier

    2016-05-01

    A new variational algorithm called adaptive vibrational configuration interaction (A-VCI) intended for the resolution of the vibrational Schrödinger equation was developed. The main advantage of this approach is to efficiently reduce the dimension of the active space generated into the configuration interaction (CI) process. Here, we assume that the Hamiltonian writes as a sum of products of operators. This adaptive algorithm was developed with the use of three correlated conditions, i.e., a suitable starting space, a criterion for convergence, and a procedure to expand the approximate space. The velocity of the algorithm was increased with the use of a posteriori error estimator (residue) to select the most relevant direction to increase the space. Two examples have been selected for benchmark. In the case of H2CO, we mainly study the performance of A-VCI algorithm: comparison with the variation-perturbation method, choice of the initial space, and residual contributions. For CH3CN, we compare the A-VCI results with a computed reference spectrum using the same potential energy surface and for an active space reduced by about 90%.

  2. Vibrational dynamics of ice in reverse micelles

    NARCIS (Netherlands)

    Dokter, A.M.; Petersen, C.; Woutersen, S.; Bakker, H.J.

    2008-01-01

    he ultrafast vibrational dynamics of HDO:D2O ice at 180 K in anionic reverse micelles is studied by midinfrared femtosecond pump-probe spectroscopy. Solutions containing reverse micelles are cooled to low temperatures by a fast-freezing procedure. The heating dynamics of the micellar solutions is

  3. ANCA: Anharmonic Conformational Analysis of Biomolecular Simulations.

    Science.gov (United States)

    Parvatikar, Akash; Vacaliuc, Gabriel S; Ramanathan, Arvind; Chennubhotla, S Chakra

    2018-05-08

    Anharmonicity in time-dependent conformational fluctuations is noted to be a key feature of functional dynamics of biomolecules. Although anharmonic events are rare, long-timescale (μs-ms and beyond) simulations facilitate probing of such events. We have previously developed quasi-anharmonic analysis to resolve higher-order spatial correlations and characterize anharmonicity in biomolecular simulations. In this article, we have extended this toolbox to resolve higher-order temporal correlations and built a scalable Python package called anharmonic conformational analysis (ANCA). ANCA has modules to: 1) measure anharmonicity in the form of higher-order statistics and its variation as a function of time, 2) output a storyboard representation of the simulations to identify key anharmonic conformational events, and 3) identify putative anharmonic conformational substates and visualization of transitions between these substates. Copyright © 2018 Biophysical Society. Published by Elsevier Inc. All rights reserved.

  4. Dynamics and vibrations progress in nonlinear analysis

    CERN Document Server

    Kachapi, Seyed Habibollah Hashemi

    2014-01-01

    Dynamical and vibratory systems are basically an application of mathematics and applied sciences to the solution of real world problems. Before being able to solve real world problems, it is necessary to carefully study dynamical and vibratory systems and solve all available problems in case of linear and nonlinear equations using analytical and numerical methods. It is of great importance to study nonlinearity in dynamics and vibration; because almost all applied processes act nonlinearly, and on the other hand, nonlinear analysis of complex systems is one of the most important and complicated tasks, especially in engineering and applied sciences problems. There are probably a handful of books on nonlinear dynamics and vibrations analysis. Some of these books are written at a fundamental level that may not meet ambitious engineering program requirements. Others are specialized in certain fields of oscillatory systems, including modeling and simulations. In this book, we attempt to strike a balance between th...

  5. Vibration dynamics of single atomic nanocontacts

    International Nuclear Information System (INIS)

    Khater, A; Bourahla, B; Tigrine, R

    2007-01-01

    The motivation for this work is to introduce a model for an atomic nanocontact, whereby its mechanical properties can be analysed via the local spectra. The model system consists of two sets of triple parallel semi-infinite atomic chains joined by a single atom in between. We calculate the vibration spectra and the local densities of vibration states, in the harmonic approximation, for the irreducible set of sites that constitute the nanocontact domain. The nanocontact observables are numerically calculated for different cases of elastic hardening and softening, to investigate how the local dynamics can respond to changes in the microscopic environment on the domain. We have also calculated the phonon scattering and coherent conductance at the nanocontact, derived in a Landauer-Buettiker matrix approach. The analysis of the spectra, of the densities of vibration states, and of the phonon conductance, identifies characteristic features and demonstrates the central role of a core subset of sites in the nanocontact domain

  6. Anharmonic longitudinal motion of bases and dynamics of nonlinear excitation in DNA.

    Science.gov (United States)

    Di Garbo, Angelo

    2016-01-01

    The dynamics of the transcription bubble in DNA is studied by using a nonlinear model in which torsional and longitudinal conformations of the biomolecule are coupled. In the absence of forcing and dissipation the torsional dynamics is described by a perturbed kink of the Sine-Gordon DNA model, while the longitudinal conformational energy propagate as phonons. It was found that for random initial conditions of the longitudinal conformational field the presence of the kink promotes the creation of phonons propagating along the chain axis. Moreover, the presence of forcing, describing the active role of RNA polymerase, determines in agreement to the experimental data a modulation of the velocity of the transcription bubble. Lastly, it was shown that the presence of dissipation impacts the dynamic of the phonon by reducing the amplitude of the corresponding conformational field. On the contrary, dissipation and forcing modulate the velocity of the transcription bubble alone.

  7. Nonlinear (Anharmonic Casimir Oscillator

    Directory of Open Access Journals (Sweden)

    Habibollah Razmi

    2011-01-01

    Full Text Available We want to study the dynamics of a simple linear harmonic micro spring which is under the influence of the quantum Casimir force/pressure and thus behaves as a (an nonlinear (anharmonic Casimir oscillator. Generally, the equation of motion of this nonlinear micromechanical Casimir oscillator has no exact solvable (analytical solution and the turning point(s of the system has (have no fixed position(s; however, for particular values of the stiffness of the micro spring and at appropriately well-chosen distance scales and conditions, there is (are approximately sinusoidal solution(s for the problem (the variable turning points are collected in a very small interval of positions. This, as a simple and elementary plan, may be useful in controlling the Casimir stiction problem in micromechanical devices.

  8. Improving Vibration Energy Harvesting Using Dynamic Magnifier

    Directory of Open Access Journals (Sweden)

    Almuatasim Alomari

    2016-01-01

    Full Text Available This paper reports on the design and evaluation of vibration-based piezoelectric energy-harvesting devices based on a polyvinylidene fluoride unimorph cantilever beam attached to the front of a dynamic magnifier. Experimental studies of the electromechanical frequency response functions are studied for the first three resonance frequencies. An analytical analysis is undertaken by applying the chain matrix in order to predict output voltage and output power with respect to the vibration frequency. The proposed harvester was modeled using MATLAB software and COMSOL multi- physics to study the mode shapes and electrical output parameters. The voltage and power output of the energy harvester with a dynamic magnifier was 2.62 V and 13.68 mW, respectively at the resonance frequency of the second mode. The modeling approach provides a basis to design energy harvesters exploiting dynamic magnification for improved performance and bandwidth. The potential application of such energy harvesting devices in the transport sector include autonomous structural health monitoring systems that often include embedded sensors, data acquisition, wireless communication, and energy harvesting systems.

  9. Pressure dependence of the elastic constants and vibrational anharmonicity of Pd sub 3 sub 9 Ni sub 1 sub 0 Cu sub 3 sub 0 P sub 2 sub 1 bulk metallic glass

    CERN Document Server

    Wang Li; Sun, L L; Wang, W H; Wang, W K

    2003-01-01

    The pressure dependence of the acoustic velocities of a Pd sub 3 sub 9 Ni sub 1 sub 0 Cu sub 3 sub 0 P sub 2 sub 1 bulk metallic glass have been investigated up to 0.5 GPa at room temperature with the pulse echo overlap method. Two independent second-order elastic coefficients C sub 1 sub 1 and C sub 4 sub 4 and their pressure derivatives are yielded. The vibrational anharmonicity is shown by calculating both the acoustic mode Grueneisen parameters in the long-wavelength limit and the thermal Grueneisen parameter, and this result is compared with that for the Pd sub 4 sub 0 Ni sub 4 sub 0 P sub 2 sub 0 bulk glass.

  10. The photodissociation and reaction dynamics of vibrationally excited molecules

    Energy Technology Data Exchange (ETDEWEB)

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

    1993-12-01

    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.

  11. Gas Bubble Dynamics under Mechanical Vibrations

    Science.gov (United States)

    Mohagheghian, Shahrouz; Elbing, Brian

    2017-11-01

    The scientific community has a limited understanding of the bubble dynamics under mechanical oscillations due to over simplification of Navier-Stockes equation by neglecting the shear stress tensor and not accounting for body forces when calculating the acoustic radiation force. The current work experimental investigates bubble dynamics under mechanical vibration and resulting acoustic field by measuring the bubble size and velocity using high-speed imaging. The experimental setup consists of a custom-designed shaker table, cast acrylic bubble column, compressed air injection manifold and an optical imaging system. The mechanical vibrations resulted in accelerations between 0.25 to 10 times gravitational acceleration corresponding to frequency and amplitude range of 8 - 22Hz and 1 - 10mm respectively. Throughout testing the void fraction was limited to <5%. The bubble size is larger than resonance size and smaller than acoustic wavelength. The amplitude of acoustic pressure wave was estimated using the definition of Bjerknes force in combination with Rayleigh-Plesset equation. Physical behavior of the system was capture and classified. Bubble size, velocity as well as size and spatial distribution will be presented.

  12. Vibrational dynamics of hydration water in amylose

    CERN Document Server

    Cavatorta, F; Albanese, G; Angelini, N

    2002-01-01

    We present a study of the dynamical properties of hydration water associated with amylose helices, based on low-temperature vibrational spectra collected using the TOSCA inelastic spectrometer at ISIS. The structural constraints of the polysaccharidic chains favour the formation of a high-density structure for water, which has been suggested by Imberty and Perez on the basis of conformational analysis. According to this model, hydration water can only enter the pores formed by six adjacent helices and completely fills the pores at a hydration level of about 0.27-g water/g dry amylose. Our measurements show that the dynamical behaviour of hydration water is similar to that observed in high-density amorphous ice. (orig.)

  13. DYNAMIC MODELLING OF VIBRATIONS ASSISTED DRILLING

    Directory of Open Access Journals (Sweden)

    Mathieu LADONNE

    2015-05-01

    Full Text Available The number of multi-materials staking configurations for aeronautical structures is increasing, with the evolution of composite and metallic materials. For drilling the fastening holes, the processes of Vibration Assisted Drilling (VAD expand rapidly, as it permits to improve reliability of drilling operations on multilayer structures. Among these processes of VAD, the solution with forced vibrations added to conventional feed to create a discontinuous cutting is the more developed in industry. The back and forth movement allows to improve the evacuation of chips by breaking it. This technology introduces two new operating parameters, the frequency and the amplitude of the oscillation. To optimize the process, the choice of those parameters requires first to model precisely the operation cutting and dynamics. In this paper, a kinematic modelling of the process is firstly proposed. The limits of the model are analysed through comparison between simulations and measurements. The proposed model is used to develop a cutting force model that allows foreseeing the operating conditions which ensure good chips breaking and tool life improvement.

  14. Low-temperature anharmonicity in cesium chloride (CsCl)

    Energy Technology Data Exchange (ETDEWEB)

    Sist, Mattia; Faerch Fischer, Karl Frederik; Brummerstedt Iversen, Bo [Center for Materials Crystallography, Department of Chemistry and iNANO, Aarhus University (Denmark); Kasai, Hidetaka [Center for Materials Crystallography, Department of Chemistry and iNANO, Aarhus University (Denmark); Faculty of Pure and Applied Sciences, TIMS and CiRfSE, University of Tsukuba (Japan)

    2017-03-20

    Anharmonic lattice vibrations govern heat transfer in materials, and anharmonicity is commonly assumed to be dominant at high temperature. The textbook cubic ionic defect-free crystal CsCl is shown to have an unexplained low thermal conductivity at room temperature (ca. 1 W/(m K)), which increases to around 13 W/(m K) at 25 K. Through high-resolution X-ray diffraction it is unexpectedly shown that the Cs atomic displacement parameter becomes anharmonic at 20 K. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  15. Vibrational mechanics nonlinear dynamic effects, general approach, applications

    CERN Document Server

    Blekhman, Iliya I

    2000-01-01

    This important book deals with vibrational mechanics - the new, intensively developing section of nonlinear dynamics and the theory of nonlinear oscillations. It offers a general approach to the study of the effect of vibration on nonlinear mechanical systems.The book presents the mathematical apparatus of vibrational mechanics which is used to describe such nonlinear effects as the disappearance and appearance under vibration of stable positions of equilibrium and motions (i.e. attractors), the change of the rheological properties of the media, self-synchronization, self-balancing, the vibrat

  16. Spectral simulations and vibrational dynamics of the fluxional H+5 cation and its isotopologues: signatures of the shared-proton motions

    International Nuclear Information System (INIS)

    Prosmiti, Rita; Valdés, Álvaro; Delgado-Barrio, Gerardo

    2014-01-01

    The recent increased interest on research studies of the H + 5 cation, and its isotopologues, is due to the postulation for their presence, although still not detected, in the interstellar medium. There is no doubt, particularly in the light of the recent laboratory observations, that the spectroscopy of these systems is also a great challenge for the theorists. Thus, we report the first fully converged coupled anharmonic quantum study on vibrational dynamics of these highly fluxional cations, providing important information on their spectroscopy in a rigorous manner, and open perspectives for further investigations

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

    Science.gov (United States)

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

    2017-10-01

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

  18. Phonon density of states and anharmonicity of UO2

    Science.gov (United States)

    Pang, Judy W. L.; Chernatynskiy, Aleksandr; Larson, Bennett C.; Buyers, William J. L.; Abernathy, Douglas L.; McClellan, Kenneth J.; Phillpot, Simon R.

    2014-03-01

    Phonon density of states (PDOS) measurements have been performed on polycrystalline UO2 at 295 and 1200 K using time-of-flight inelastic neutron scattering to investigate the impact of anharmonicity on the vibrational spectra and to benchmark ab initio PDOS simulations performed on this strongly correlated Mott insulator. Time-of-flight PDOS measurements include anharmonic linewidth broadening, inherently, and the factor of ˜7 enhancement of the oxygen spectrum relative to the uranium component by the increased neutron sensitivity to the oxygen-dominated optical phonon modes. The first-principles simulations of quasiharmonic PDOS spectra were neutron weighted and anharmonicity was introduced in an approximate way by convolution with wave-vector-weighted averages over our previously measured phonon linewidths for UO2, which are provided in numerical form. Comparisons between the PDOS measurements and the simulations show reasonable agreement overall, but they also reveal important areas of disagreement for both high and low temperatures. The discrepancies stem largely from a ˜10 meV compression in the overall bandwidth (energy range) of the oxygen-dominated optical phonons in the simulations. A similar linewidth-convoluted comparison performed with the PDOS spectrum of Dolling et al. obtained by shell-model fitting to their historical phonon dispersion measurements shows excellent agreement with the time-of-flight PDOS measurements reported here. In contrast, we show by comparisons of spectra in linewidth-convoluted form that recent first-principles simulations for UO2 fail to account for the PDOS spectrum determined from the measurements of Dolling et al. These results demonstrate PDOS measurements to be stringent tests for ab inito simulations of phonon physics in UO2 and they indicate further the need for advances in theory to address the lattice dynamics of UO2.

  19. Role of theoretical dynamics in vibration diagnostics of pipe systems

    International Nuclear Information System (INIS)

    Rejent, B.

    1992-01-01

    The importance of vibration diagnostics of pipe systems and the relevance of theoretical dynamics are shown using examples. The problems are discussed of vibration diagnostics of the primary circuit of a nuclear power plant with viscous seismic dampers installed. (M.D.) 7 figs., 5 refs

  20. Anharmonic oscillator and Bogoliubov transformation

    International Nuclear Information System (INIS)

    Pattnayak, G.C.; Torasia, S.; Rath, B.

    1990-01-01

    The anharmonic oscillator occupies a cornerstone in many problems in physics. It was observed that none of the authors have tested Bogoliubov transformation to study anharmonic oscillator. The groundstate energy of the anharmonic oscillator is studied using Bogoliubov transformation and the results presented. (author)

  1. Vibrational dynamics of adsorbed molecules under conditions of photodesorption: Pump-probe SFG spectra of CO/Pt(111)

    Science.gov (United States)

    Fournier, Frédéric; Zheng, Wanquan; Carrez, Serge; Dubost, Henri; Bourguignon, Bernard

    2004-09-01

    Interaction of CO adsorbed on Pt(111) with electrons and phonons is studied experimentally by means of a pump-probe experiment where CO is probed by IR+visible sum frequency generation under a pump laser intensity that allows photodesorption. Vibrational spectra of CO internal stretch are obtained as a function of pump-probe delay. A two-temperature and anharmonic coupling model is used to extract from the spectra the real time variations of CO peak frequency and dephasing time. The main conclusions are the following: (i) The CO stretch is perturbed by two low-frequency modes, assigned to frustrated rotation and frustrated translation. (ii) The frustrated rotation is directly coupled to electrons photoexcited in Pt(111) by the pump laser. (iii) There is no evidence of Pt-CO stretch excitation in the spectra. The implications for the photodesorption dynamics are discussed.

  2. Structural dynamics and vibration 1995. PD-Volume 70

    International Nuclear Information System (INIS)

    Ovunc, B.A.; Esat, I.I.; Sabir, A.B.; Karadag, V.

    1995-01-01

    The themes of this symposium focused on: dynamic responses to temperature cycles and wind excitation; the influence of the hydraulic feedback on stability; structural reliability; vibratory stress relief; fault detection by signal processing; dynamic contact in mechanisms; vibration of thick flexible mechanisms; higher order mechanisms in flexible mechanisms; natural circular frequencies by finite element method; elastic buckling, stability, and vibration of linear and nonlinear structures; buckling of stiffened plates and rings; mixed variable optimization; vibration optimization; and optimization in a constrained space. Separate abstracts were prepared for 20 papers in this book

  3. Anharmonic phonons and second-order phase-transitions by the stochastic self-consistent harmonic approximation

    Science.gov (United States)

    Mauri, Francesco

    Anharmonic effects can generally be treated within perturbation theory. Such an approach breaks down when the harmonic solution is dynamically unstable or when the anharmonic corrections of the phonon energies are larger than the harmonic frequencies themselves. This situation occurs near lattice-related second-order phase-transitions such as charge-density-wave (CDW) or ferroelectric instabilities or in H-containing materials, where the large zero-point motion of the protons results in a violation of the harmonic approximation. Interestingly, even in these cases, phonons can be observed, measured, and used to model transport properties. In order to treat such cases, we developed a stochastic implementation of the self-consistent harmonic approximation valid to treat anharmonicity in the nonperturbative regime and to obtain, from first-principles, the structural, thermodynamic and vibrational properties of strongly anharmonic systems. I will present applications to the ferroelectric transitions in SnTe, to the CWD transitions in NbS2 and NbSe2 (in bulk and monolayer) and to the hydrogen-bond symmetrization transition in the superconducting hydrogen sulfide system, that exhibits the highest Tc reported for any superconductor so far. In all cases we are able to predict the transition temperature (pressure) and the evolution of phonons with temperature (pressure). This project has received funding from the European Union's Horizon 2020 research and innovation programme under Grant agreement No. 696656 GrapheneCore1.

  4. Momentum distribution, vibrational dynamics, and the potential of mean force in ice

    Science.gov (United States)

    Lin, Lin; Morrone, Joseph A.; Car, Roberto; Parrinello, Michele

    2011-06-01

    By analyzing the momentum distribution obtained from path integral and phonon calculations we find that the protons in hexagonal ice experience an anisotropic quasiharmonic effective potential with three distinct principal frequencies that reflect molecular orientation. Due to the importance of anisotropy, anharmonic features of the environment cannot be extracted from existing experimental distributions that involve the spherical average. The full directional distribution is required, and we give a theoretical prediction for this quantity that could be verified in future experiments. Within the quasiharmonic context, anharmonicity in the ground-state dynamics of the proton is substantial and has quantal origin, a finding that impacts the interpretation of several spectroscopies.

  5. Universality in the dynamical properties of seismic vibrations

    Science.gov (United States)

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

    2018-02-01

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

  6. Laser-induced vibrational dynamics of ozone in solid argon

    DEFF Research Database (Denmark)

    Hansen, Flemming Yssing; Amstrup, B.; Henriksen, Niels Engholm

    1997-01-01

    We consider the vibrational dynamics, induced by an intense infrared laser pulse, in an ozone molecule with isotopic substitution, that is, (OOO)-O-16-O-16-O-18 and compare the dynamics in the gas phase and in solid ar on. not perturbed by argon on a time-scale of a few picoseconds and selective...

  7. E x circle epsilon Jahn-Teller anharmonic coupling for an octahedral system

    CERN Document Server

    Avram, N M; Kibler, M R

    2001-01-01

    The coupling between doubly degenerate electronic states and doubly degenerate vibrations is analyzed for an octahedral system on the basis of the introduction of an anharmonic Morse potential for the vibronic part. The vibrations are described by anharmonic coherent states and their linear coupling with the electronic states is considered. The matrix elements of the vibronic interaction are built and the energy levels corresponding to the interaction Hamiltonian are derived.

  8. Anharmonicity, mechanical instability, and thermodynamic properties of the Cr-Re σ-phase

    Energy Technology Data Exchange (ETDEWEB)

    Palumbo, Mauro, E-mail: mauro.palumbo@rub.de; Fries, Suzana G. [ICAMS, Ruhr University Bochum, Universität Str. 150, D-44801 Bochum (Germany); Pasturel, Alain [SIMAP, UMR CNRS-INPG-UJF 5266, BP 75, F-38402 Saint Martin d’Hères (France); Alfè, Dario [Department of Earth Sciences, Department of Physics and Astronomy, London Centre for Nanotechnology and Thomas Young Centre-UCL, University College London, Gower Street, London WC1E 6BT (United Kingdom)

    2014-04-14

    Using density-functional theory in combination with the direct force method and molecular dynamics we investigate the vibrational properties of a binary Cr-Re σ-phase. In the harmonic approximation, we have computed phonon dispersion curves and density of states, evidencing structural and chemical effects. We found that the σ-phase is mechanically unstable in some configurations, for example, when all crystallographic sites are occupied by Re atoms. By using a molecular-dynamics-based method, we have analysed the anharmonicity in the system and found negligible effects (∼0.5 kJ/mol) on the Helmholtz energy of the binary Cr-Re σ-phase up to 2000 K (∼0.8T{sub m}). Finally, we show that the vibrational contribution has significant consequences on the disordering of the σ-phase at high temperature.

  9. Structure from Dynamics: Vibrational Dynamics of Interfacial Water as a Probe of Aqueous Heterogeneity

    Science.gov (United States)

    2018-01-01

    The structural heterogeneity of water at various interfaces can be revealed by time-resolved sum-frequency generation spectroscopy. The vibrational dynamics of the O–H stretch vibration of interfacial water can reflect structural variations. Specifically, the vibrational lifetime is typically found to increase with increasing frequency of the O–H stretch vibration, which can report on the hydrogen-bonding heterogeneity of water. We compare and contrast vibrational dynamics of water in contact with various surfaces, including vapor, biomolecules, and solid interfaces. The results reveal that variations in the vibrational lifetime with vibrational frequency are very typical, and can frequently be accounted for by the bulk-like heterogeneous response of interfacial water. Specific interfaces exist, however, for which the behavior is less straightforward. These insights into the heterogeneity of interfacial water thus obtained contribute to a better understanding of complex phenomena taking place at aqueous interfaces, such as photocatalytic reactions and protein folding. PMID:29490138

  10. Dynamic tire pressure sensor for measuring ground vibration.

    Science.gov (United States)

    Wang, Qi; McDaniel, James Gregory; Wang, Ming L

    2012-11-07

    This work presents a convenient and non-contact acoustic sensing approach for measuring ground vibration. This approach, which uses an instantaneous dynamic tire pressure sensor (DTPS), possesses the capability to replace the accelerometer or directional microphone currently being used for inspecting pavement conditions. By measuring dynamic pressure changes inside the tire, ground vibration can be amplified and isolated from environmental noise. In this work, verifications of the DTPS concept of sensing inside the tire have been carried out. In addition, comparisons between a DTPS, ground-mounted accelerometer, and directional microphone are made. A data analysis algorithm has been developed and optimized to reconstruct ground acceleration from DTPS data. Numerical and experimental studies of this DTPS reveal a strong potential for measuring ground vibration caused by a moving vehicle. A calibration of transfer function between dynamic tire pressure change and ground acceleration may be needed for different tire system or for more accurate application.

  11. Anharmonicity in nuclear wobbling motion

    International Nuclear Information System (INIS)

    Oi, M.

    2007-01-01

    An unexpected strong anharmonicity was observed in the wobbling spectrum in 163 Lu. In an attempt to understand what causes the deviation from the original wobbling model by Bohr and Mottelson, an analysis is presented using several different approaches, such as exact diagonalization, a semiclassical model to deal with anharmonic wobbling motion, and a microscopic method based on the self-consistent cranking calculation

  12. Vibrations of bioionic liquids by ab initio molecular dynamics and vibrational spectroscopy.

    Science.gov (United States)

    Tanzi, Luana; Benassi, Paola; Nardone, Michele; Ramondo, Fabio

    2014-12-26

    Density functional theory and vibrational spectroscopy are used to investigate a class of bioionic liquids consisting of a choline cation and carboxylate anions. Through quantum mechanical studies of motionless ion pairs and molecular dynamics of small portions of the liquid, we have characterized important structural features of the ionic liquid. Hydrogen bonding produces stable ion pairs in the liquid and induces vibrational features of the carboxylate groups comparable with experimental results. Infrared and Raman spectra of liquids have been measured, and main bands have been assigned on the basis of theoretical spectra.

  13. Dynamic stiffness of suction caissons - vertical vibrations

    Energy Technology Data Exchange (ETDEWEB)

    Ibsen, Lars Bo; Liingaard, M.; Andersen, Lars

    2006-12-15

    The dynamic response of offshore wind turbines are affected by the properties of the foundation and the subsoil. The purpose of this report is to evaluate the dynamic soil-structure interaction of suction caissons for offshore wind turbines. The investigation is limited to a determination of the vertical dynamic stiffness of suction caissons. The soil surrounding the foundation is homogenous with linear viscoelastic properties. The dynamic stiffness of the suction caisson is expressed by dimensionless frequency-dependent dynamic stiffness coefficients corresponding to the vertical degree of freedom. The dynamic stiffness coefficients for the foundations are evaluated by means of a dynamic three-dimensional coupled Boundary Element/Finite Element model. Comparisons are made with known analytical and numerical solutions in order to evaluate the static and dynamic behaviour of the Boundary Element/Finite Element model. The vertical frequency dependent stiffness has been determined for different combinations of the skirt length, Poisson's ratio and the ratio between soil stiffness and skirt stiffness. Finally the dynamic behaviour at high frequencies is investigated. (au)

  14. Dynamic Wetting Behavior of Vibrated Droplets on a Micropillared Surface

    Directory of Open Access Journals (Sweden)

    Zhi-hai Jia

    2016-01-01

    Full Text Available The dynamical wetting behavior has been observed under vertical vibration of a water droplet placed on a micropillared surface. The wetting transition takes place under the different processes. In compression process, the droplet is transited from Cassie state to Wenzel state. The droplet undergoes a Wenzel-Cassie wetting transition in restoring process and the droplet bounces off from the surface in bouncing process. Meanwhile, the wetting and dewetting models during vibration are proposed. The wetting transition is confirmed by the model calculation. This study has potential to be used to control the wetting state.

  15. Advances in molecular vibrations and collision dynamics molecular clusters

    CERN Document Server

    Bacic, Zatko

    1998-01-01

    This volume focuses on molecular clusters, bound by van der Waals interactions and hydrogen bonds. Twelve chapters review a wide range of recent theoretical and experimental advances in the areas of cluster vibrations, spectroscopy, and reaction dynamics. The authors are leading experts, who have made significant contributions to these topics.The first chapter describes exciting results and new insights in the solvent effects on the short-time photo fragmentation dynamics of small molecules, obtained by combining heteroclusters with femtosecond laser excitation. The second is on theoretical work on effects of single solvent (argon) atom on the photodissociation dynamics of the solute H2O molecule. The next two chapters cover experimental and theoretical aspects of the energetics and vibrations of small clusters. Chapter 5 describes diffusion quantum Monte Carlo calculations and non additive three-body potential terms in molecular clusters. The next six chapters deal with hydrogen-bonded clusters, refle...

  16. Dynamic stiffness of horizontally vibrating suction caissons

    DEFF Research Database (Denmark)

    Latini, Chiara; Zania, Varvara; Cisternino, Michele

    2016-01-01

    The promising potential for offshore wind market is on developing wind farms in deeper waters with bigger turbines. In deeper waters the design foundation configuration may consist of jacket structures supported by floating piles or by suction caissons. Taking the soil-structure interaction effects...... into consideration requires the prior estimation of the dynamic impedances of the foundation. Even though numerous studies exist for piles, only limited number of publications can be found for suction caissons subjected to dynamic loads. Therefore, the purpose of this study is to examine the dynamic response...... of this type of foundation using the finite element method (FEM) to account for the interaction with the soil. 3D numerical models for both the soil and the suction caisson are formulated in a frequency domain. The response of the soil surrounding the foundation is considered linear viscoelastic...

  17. DYNAMICS OF VIBRATION FEEDERS WITH A NONLINEAR ELASTIC CHARACTERISTIC

    Directory of Open Access Journals (Sweden)

    V. I. Dyrda

    2017-04-01

    Full Text Available Purpose. Subject to the smooth and efficient operation of each production line, is the use of vehicles transporting high specification. It worked well in practice for transporting construction machines, which are used during the vibration. The use of vibration machines requires optimization of their operation modes. In the form of elastic link in them are increasingly using rubber-metallic elements, which are characterized by nonlinear damping properties. So it is necessary to search for new, more modern, methods of calculation of dynamic characteristics of the vibration machines on the properties of rubber as a cushioning material. Methodology. The dynamics of vibration machine that is as elastic rubber block units and buffer shock absorbers limiting the amplitude of the vibrations of the working body. The method of determining amplitude-frequency characteristics of the vibrating feeder is based on the principle of Voltaire, who in the calculations of the damping properties of the dampers will allow for elastic-hereditary properties of rubber. When adjusting the basic dynamic stiffness of the elastic ties and vibratory buffers, using the principle of heredity rubber properties, determine the dependence of the amplitude of the working body of the machine vibrations. This method is called integro-operator using the fractional-exponential kernels of relaxation. Findings. Using the derived formula for determining the amplitude of the resonance curve is constructed one-mass nonlinear system. It is established that the use of the proposed method of calculation will provide a sufficiently complete description of the damping parameters of rubber-metallic elements and at the same time be an effective means of calculating the amplitude-frequency characteristics of nonlinear vibration systems. Originality. The authors improved method of determining damping characteristics of rubber-metallic elements and the amplitude-frequency characteristics of nonlinear

  18. Sensitivity of molecular vibrational dynamics to energy exchange rate constants

    International Nuclear Information System (INIS)

    Billing, G D; Coletti, C; Kurnosov, A K; Napartovich, A P

    2003-01-01

    The sensitivity of molecular vibrational population dynamics, governing the CO laser operated in fundamental and overtone transitions, to vibration-to-vibration rate constants is investigated. With this aim, three rate constant sets have been used, differing in their completeness (i.e. accounting for single-quantum exchange only, or for multi-quantum exchange with a limited number of rate constants obtained by semiclassical calculations, and, finally, with an exhaustive set of rate constants including asymmetric exchange processes, as well) and in the employed interaction potential. The most complete set among these three is introduced in this paper. An existing earlier kinetic model was updated to include the latter new data. Comparison of data produced by kinetic modelling with the above mentioned sets of rate constants shows that the vibrational distribution function, and, in particular, the CO overtone laser characteristics, are very sensitive to the choice of the model. The most complete model predicts slower evolution of the vibrational distribution, in qualitative agreement with experiments

  19. Vibrational and orientational dynamics of water in aqueous hydroxide solutions.

    Science.gov (United States)

    Hunger, Johannes; Liu, Liyuan; Tielrooij, Klaas-Jan; Bonn, Mischa; Bakker, Huib

    2011-09-28

    We report the vibrational and orientational dynamics of water molecules in isotopically diluted NaOH and NaOD solutions using polarization-resolved femtosecond vibrational spectroscopy and terahertz time-domain dielectric relaxation measurements. We observe a speed-up of the vibrational relaxation of the O-D stretching vibration of HDO molecules outside the first hydration shell of OH(-) from 1.7 ± 0.2 ps for neat water to 1.0 ± 0.2 ps for a solution of 5 M NaOH in HDO:H(2)O. For the O-H vibration of HDO molecules outside the first hydration shell of OD(-), we observe a similar speed-up from 750 ± 50 fs to 600 ± 50 fs for a solution of 6 M NaOD in HDO:D(2)O. The acceleration of the decay is assigned to fluctuations in the energy levels of the HDO molecules due to charge transfer events and charge fluctuations. The reorientation dynamics of water molecules outside the first hydration shell are observed to show the same time constant of 2.5 ± 0.2 ps as in bulk liquid water, indicating that there is no long range effect of the hydroxide ion on the hydrogen-bond structure of liquid water. The terahertz dielectric relaxation experiments show that the transfer of the hydroxide ion through liquid water involves the simultaneous motion of ~7 surrounding water molecules, considerably less than previously reported for the proton. © 2011 American Institute of Physics

  20. Monitoring Bridge Dynamic Deformation in Vibration by Digital Photography

    Science.gov (United States)

    Yu, Chengxin; Zhang, Guojian; Liu, Xiaodong; Fan, Li; Hai, Hua

    2018-01-01

    This study adopts digital photography to monitor bridge dynamic deformation in vibration. Digital photography in this study is based on PST-TBPM (photographing scale transformation-time baseline parallax method). Firstly, we monitor the bridge in static as a zero image. Then, we continuously monitor the bridge in vibration as the successive images. Based on the reference points on each image, PST-TBPM is used to calculate the images to obtain the dynamic deformation values of these deformation points. Results show that the average measurement accuracies are 0.685 pixels (0.51mm) and 0.635 pixels (0.47mm) in X and Z direction, respectively. The maximal deformations in X and Z direction of the bridge are 4.53 pixels and 5.21 pixels, respectively. PST-TBPM is valid in solving the problem that the photographing direction is not perpendicular to the bridge. Digital photography in this study can be used to assess bridge health through monitoring the dynamic deformation of a bridge in vibration. The deformation trend curves also can warn the possible dangers over time.

  1. Dynamic Characteristics of Buildings from Signal Processing of Ambient Vibration

    Science.gov (United States)

    Dobre, Daniela; Sorin Dragomir, Claudiu

    2017-10-01

    The experimental technique used to determine the dynamic characteristics of buildings is based on records of low intensity oscillations of the building produced by various natural factors, such as permanent agitation type microseismic motions, city traffic, wind etc. The possibility of recording these oscillations is provided by the latest seismic stations (Geosig and Kinemetrics digital accelerographs). The permanent microseismic agitation of the soil is a complex form of stationary random oscillations. The building filters the soil excitation, selects and increases the components of disruptive vibrations corresponding to its natural vibration periods. For some selected buildings, with different instrumentation schemes for the location of sensors (in free-field, at basement, ground floor, roof level), a correlation between the dynamic characteristics resulted from signal processing of ambient vibration and from a theoretical analysis will be presented. The interpretation of recording results could highlight the behavior of the whole structure. On the other hand, these results are compared with those from strong motions, or obtained from a complex dynamic analysis, and they are quite different, but they are explicable.

  2. Accurate Anharmonic Zero-Point Energies for Some Combustion-Related Species from Diffusion Monte Carlo.

    Science.gov (United States)

    Harding, Lawrence B; Georgievskii, Yuri; Klippenstein, Stephen J

    2017-06-08

    Full-dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion-related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic zero-point energies. The resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower-level electronic structure methods (B3LYP and MP2).

  3. Prediction of dynamic loads and induced vibrations in stall

    Energy Technology Data Exchange (ETDEWEB)

    Thirstrup Petersen, J.; Aagaard Madsen, H. [Risoe National Lab. (Denmark); Bjoerck, A. [Aeronautical Research Inst. of Sweden (Sweden); Enevoldsen, P. [Bonus Energy A/S (Denmark); Oeye, S. [The Technical Univ. of Denmark (Denmark); Ganander, H. [Teknikgruppen AB (Sweden); Winkelaar, D. [Netherlands Energy Research Foundation (Netherlands)

    1998-05-01

    Results from research in an EC Joule-III project and from national projects are presented. The objectives are improvement of design methods for stall regulated wind turbines with emphasis on stall induced vibrations and dynamic stall. The primary concern is limitation of the edgewise vibrations in the fundamental blade natural mode shape, which have caused trouble on modern wind turbines of approximate size 500 kW nominal power and 40 m rotor diameter. A theoretical study of quasi-steady aerodynamics confirms that the vibrations are driven basically by energy supplied from the aerodynamic forces during stalled operation. This energy exchange is equivalent to negative aerodynamic damping. The theoretical approach identifies the main parameters controlling the phenomenon. These parameters describe the steady and the dynamic airfoil characteristics, the overall aerodynamic layout of the blade, e.g. chord length and twist, the structural properties of the blade, e.g. structural damping and properties controlling the resulting vibration direction. Furthermore, full aeroelastic calculations and comparison with measurements show that the properties of the supporting structure, i.e. the main shaft, the nacelle and the tower, are important, as the global vibration of the rotor on its support may exchange energy with the blade vibration, when the blade natural frequency is close to one of the frequencies of the coupled rotor tilt-yaw mode shapes, usually denoted the global rotor whirl frequencies. It is confirmed that the influence of changing the primary design parameters can be determined by use of qualified aeroelastic calculations. Presented design guidelines therefore build on both the simple quasi-steady models, which can be used for the preliminary choice of the design variables mentioned above, and on full aeroelastic calculations. The aeroelastic calculations refine the design basis and should be used for choosing the final design variables and for final

  4. Unsteady Vibration Aerodynamic Modeling and Evaluation of Dynamic Derivatives Using Computational Fluid Dynamics

    Directory of Open Access Journals (Sweden)

    Xu Liu

    2015-01-01

    Full Text Available Unsteady aerodynamic system modeling is widely used to solve the dynamic stability problems encountering aircraft design. In this paper, single degree-of-freedom (SDF vibration model and forced simple harmonic motion (SHM model for dynamic derivative prediction are developed on the basis of modified Etkin model. In the light of the characteristics of SDF time domain solution, the free vibration identification methods for dynamic stability parameters are extended and applied to the time domain numerical simulation of blunted cone calibration model examples. The dynamic stability parameters by numerical identification are no more than 0.15% deviated from those by experimental simulation, confirming the correctness of SDF vibration model. The acceleration derivatives, rotary derivatives, and combination derivatives of Army-Navy Spinner Rocket are numerically identified by using unsteady N-S equation and solving different SHV patterns. Comparison with the experimental result of Army Ballistic Research Laboratories confirmed the correctness of the SHV model and dynamic derivative identification. The calculation result of forced SHM is better than that by the slender body theory of engineering approximation. SDF vibration model and SHM model for dynamic stability parameters provide a solution to the dynamic stability problem encountering aircraft design.

  5. Detecting anharmonicity at a glance

    International Nuclear Information System (INIS)

    Giliberti, M; Stellato, M; Barbieri, S; Cavinato, M; Rigon, E; Tamborini, M

    2014-01-01

    Harmonic motion is generally presented in such a way that most of the students believe that the small oscillations of a body are all harmonic. Since the situation is not actually so simple, and since the comprehension of harmonic motion is essential in many physical contexts, we present here some suggestions, addressed to undergraduate students and pre-service teachers, that allow one to find out at a glance the anharmonicity of a motion. Starting from a didactically motivated definition of harmonic motion, and stressing the importance of the interplay between mathematics and experiments, we give a four-point criterion for anharmonicity together with some emblematic examples. The role of linear damping is also analysed in relation to the gradual changing of harmonicity into anharmonicity when the ratio between the damping coefficient and the zero-friction angular frequency increases. (paper)

  6. Nonlinear dynamics and control of a vibrating rectangular plate

    Science.gov (United States)

    Shebalin, J. V.

    1983-01-01

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

  7. On the mechanical vibrator-earth contact geometry and its dynamics

    NARCIS (Netherlands)

    Noorlandt, R.P.; Drijkoningen, G.G.

    2016-01-01

    The geometry of the contact between a vibrator and the earth underneath influences the dynamics of the vibrator. Although a vibrator might appear to be well-coupled with the earth on a macroscale, perfect coupling certainly does not occur on the microscale. With the aid of contact mechanical

  8. Flow vibrations and dynamic instability of heat exchanger tube bundles

    International Nuclear Information System (INIS)

    Granger, S.; Langre, E. de

    1995-01-01

    This paper presents a review of external-flow-induced vibration of heat exchanger tube bundles. Attention is focused on a dynamic instability, known as ''fluidelastic instability'', which can develop when flow is transverse to the tube axis. The main physical models proposed in the literature are successively reviewed in a critical way. As a consequence, some concepts are clarified, some a priori plausible misinterpretations are rejected and finally, certain basic mechanisms, induced by the flow-structure interaction and responsible for the ultimate onset of fluidelastic instability, are elucidated. Design tools and methods for predictive analysis of industrial cases are then presented. The usual design tool is the ''stability map'', i.e. an empirical correlation which must be interpreted in a conservative way. Of course, when using this approach, the designer must also consider reasonable safety margins. In the area of predictive analysis, the ''unsteady semi-analytical models'' seem to be a promising and efficient methodology. A modern implementation of these ideas mix an original experimental approach for taking fluid dynamic forces into account, together with non-classical numerical methods of mechanical vibration. (authors). 20 refs., 9 figs

  9. Anharmonic Rovibrational Partition Functions for Fluxional Species at High Temperatures via Monte Carlo Phase Space Integrals

    Energy Technology Data Exchange (ETDEWEB)

    Jasper, Ahren W. [Chemical Sciences and Engineering; Gruey, Zackery B. [Chemical Sciences and Engineering; Harding, Lawrence B. [Chemical Sciences and Engineering; Georgievskii, Yuri [Chemical Sciences and Engineering; Klippenstein, Stephen J. [Chemical Sciences and Engineering; Wagner, Albert F. [Chemical Sciences and Engineering

    2018-02-03

    Monte Carlo phase space integration (MCPSI) is used to compute full dimensional and fully anharmonic, but classical, rovibrational partition functions for 22 small- and medium-sized molecules and radicals. Several of the species considered here feature multiple minima and low-frequency nonlocal motions, and efficiently sampling these systems is facilitated using curvilinear (stretch, bend, and torsion) coordinates. The curvilinear coordinate MCPSI method is demonstrated to be applicable to the treatment of fluxional species with complex rovibrational structures and as many as 21 fully coupled rovibrational degrees of freedom. Trends in the computed anharmonicity corrections are discussed. For many systems, rovibrational anharmonicities at elevated temperatures are shown to vary consistently with the number of degrees of freedom and with temperature once rovibrational coupling and torsional anharmonicity are accounted for. Larger corrections are found for systems with complex vibrational structures, such as systems with multiple large-amplitude modes and/or multiple minima.

  10. Non-linear vibrational modes in biomolecules: A periodic orbits description

    International Nuclear Information System (INIS)

    Kampanarakis, Alexandros; Farantos, Stavros C.; Daskalakis, Vangelis; Varotsis, Constantinos

    2012-01-01

    Graphical abstract: Vibrational frequency shifts in Fe IV = O species of the active site of cytochrome c oxidase are attributed to changes in the surrounding Coulomb field. Periodic orbits analysis assists to find the most anharmonic modes in model biomolecules. Highlights: ► Periodic orbits are extended to multidimensional potentials of biomolecules. ► Highly anharmonic vibrational modes and center-saddle bifurcations are detected. ► Vibrational frequencies shifts in Oxoferryl species of CcO are observed. - Abstract: The vibrational harmonic normal modes of a molecule, which are valid at energies close to an equilibrium point (a minimum, maximum or saddle of the potential energy surface), are extended by periodic orbits to high energies where anharmonicity and coupling of the degrees of freedom are significant. In this way the assignment of the spectra, and thus the extraction of dynamics in highly excited molecules, can be obtained. New vibrational modes emanating from bifurcations of periodic orbits and long living localized trajectories signal the birth and localization of new quantum states. In this article we review and further study non-linear vibrational modes for model biomolecules such as alanine dipeptide and the active site in the oxoferryl oxidation state of the enzyme cytochrome c oxidase. We locate periodic orbits which exhibit high anhamonicity and lead to center-saddle bifurcations. These modes are associated to an isomerization process in alanine dipeptide and to frequency shifts in the oxoferryl observed by modifying the Coulomb field around the Imidazole–Fe IV = O species.

  11. Nonlinear quantum dynamics in diatomic molecules: Vibration, rotation and spin

    International Nuclear Information System (INIS)

    Yang, Ciann-Dong; Weng, Hung-Jen

    2012-01-01

    Highlights: ► This paper reveals the internal nonlinear dynamics embedded in a molecular quantum state. ► Analyze quantum molecular dynamics in a deterministic way, while preserving the consistency with probability interpretation. ► Molecular vibration–rotation interaction and spin–orbital coupling are considered simultaneously. ► Spin is just the remnant angular motion when orbital angular momentum is zero. ► Spin is the “zero dynamics” of nonlinear quantum dynamics. - Abstract: For a given molecular wavefunction Ψ, the probability density function Ψ ∗ Ψ is not the only information that can be extracted from Ψ. We point out in this paper that nonlinear quantum dynamics of a diatomic molecule, completely consistent with the probability prediction of quantum mechanics, does exist and can be derived from the quantum Hamilton equations of motion determined by Ψ. It can be said that the probability density function Ψ ∗ Ψ is an external representation of the quantum state Ψ, while the related Hamilton dynamics is an internal representation of Ψ, which reveals the internal mechanism underlying the externally observed random events. The proposed internal representation of Ψ establishes a bridge between nonlinear dynamics and quantum mechanics, which allows the methods and tools already developed by the former to be applied to the latter. Based on the quantum Hamilton equations of motion derived from Ψ, vibration, rotation and spin motions of a diatomic molecule and the interactions between them can be analyzed simultaneously. The resulting dynamic analysis of molecular motion is compared with the conventional probability analysis and the consistency between them is demonstrated.

  12. Dynamic range of atomically thin vibrating nanomechanical resonators

    International Nuclear Information System (INIS)

    Wang, Zenghui; Feng, Philip X.-L.

    2014-01-01

    Atomically thin two-dimensional (2D) crystals offer attractive properties for making resonant nanoelectromechanical systems (NEMS) operating at high frequencies. While the fundamental limits of linear operation in such systems are important, currently there is very little quantitative knowledge of the linear dynamic range (DR) and onset of nonlinearity in these devices, which are different than in conventional 1D NEMS such as nanotubes and nanowires. Here, we present theoretical analysis and quantitative models that can be directly used to predict the DR of vibrating 2D circular drumhead NEMS resonators. We show that DR has a strong dependence ∝10log(E Y 3/2 ρ 3D -1/2 rtε 5/2 ) on device parameters, in which strain ε plays a particularly important role in these 2D systems, dominating over dimensions (radius r, thickness t). This study formulizes the effects from device physical parameters upon DR and sheds light on device design rules toward achieving high DR in 2D NEMS vibrating at radio and microwave frequencies

  13. Dynamical analysis of highly excited molecular spectra

    Energy Technology Data Exchange (ETDEWEB)

    Kellman, M.E. [Univ. of Oregon, Eugene (United States)

    1993-12-01

    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.

  14. Vibrational dynamics of aqueous hydroxide solutions probed using broadband 2DIR spectroscopy

    International Nuclear Information System (INIS)

    Mandal, Aritra; Tokmakoff, Andrei

    2015-01-01

    We employed ultrafast transient absorption and broadband 2DIR spectroscopy to study the vibrational dynamics of aqueous hydroxide solutions by exciting the O–H stretch vibrations of the strongly hydrogen-bonded hydroxide solvation shell water and probing the continuum absorption of the solvated ion between 1500 and 3800 cm −1 . We observe rapid vibrational relaxation processes on 150–250 fs time scales across the entire probed spectral region as well as slower vibrational dynamics on 1–2 ps time scales. Furthermore, the O–H stretch excitation loses its frequency memory in 180 fs, and vibrational energy exchange between bulk-like water vibrations and hydroxide-associated water vibrations occurs in ∼200 fs. The fast dynamics in this system originate in strong nonlinear coupling between intra- and intermolecular vibrations and are explained in terms of non-adiabatic vibrational relaxation. These measurements indicate that the vibrational dynamics of the aqueous hydroxide complex are faster than the time scales reported for long-range transport of protons in aqueous hydroxide solutions

  15. Anharmonic effects in IR, Raman, and Raman optical activity spectra of alanine and proline zwitterions.

    Science.gov (United States)

    Danecek, Petr; Kapitán, Josef; Baumruk, Vladimír; Bednárová, Lucie; Kopecký, Vladimír; Bour, Petr

    2007-06-14

    The difference spectroscopy of the Raman optical activity (ROA) provides extended information about molecular structure. However, interpretation of the spectra is based on complex and often inaccurate simulations. Previously, the authors attempted to make the calculations more robust by including the solvent and exploring the role of molecular flexibility for alanine and proline zwitterions. In the current study, they analyze the IR, Raman, and ROA spectra of these molecules with the emphasis on the force field modeling. Vibrational harmonic frequencies obtained with 25 ab initio methods are compared to experimental band positions. The role of anharmonic terms in the potential and intensity tensors is also systematically explored using the vibrational self-consistent field, vibrational configuration interaction (VCI), and degeneracy-corrected perturbation calculations. The harmonic approach appeared satisfactory for most of the lower-wavelength (200-1800 cm(-1)) vibrations. Modern generalized gradient approximation and hybrid density functionals, such as the common B3LYP method, provided a very good statistical agreement with the experiment. Although the inclusion of the anharmonic corrections still did not lead to complete agreement between the simulations and the experiment, occasional enhancements were achieved across the entire region of wave numbers. Not only the transitional frequencies of the C-H stretching modes were significantly improved but also Raman and ROA spectral profiles including N-H and C-H lower-frequency bending modes were more realistic after application of the VCI correction. A limited Boltzmann averaging for the lowest-frequency modes that could not be included directly in the anharmonic calculus provided a realistic inhomogeneous band broadening. The anharmonic parts of the intensity tensors (second dipole and polarizability derivatives) were found less important for the entire spectral profiles than the force field anharmonicities (third

  16. Comparison of Degrees of Potential-Energy-Surface Anharmonicity for Complexes and Clusters with Hydrogen Bonds

    Science.gov (United States)

    Kozlovskaya, E. N.; Doroshenko, I. Yu.; Pogorelov, V. E.; Vaskivskyi, Ye. V.; Pitsevich, G. A.

    2018-01-01

    Previously calculated multidimensional potential-energy surfaces of the MeOH monomer and dimer, water dimer, malonaldehyde, formic acid dimer, free pyridine-N-oxide/trichloroacetic acid complex, and protonated water dimer were analyzed. The corresponding harmonic potential-energy surfaces near the global minima were constructed for series of clusters and complexes with hydrogen bonds of different strengths based on the behavior of the calculated multidimensional potential-energy surfaces. This enabled the introduction of an obvious anharmonicity parameter for the calculated potential-energy surfaces. The anharmonicity parameter was analyzed as functions of the size of the analyzed area near the energy minimum, the number of points over which energies were compared, and the dimensionality of the solved vibrational problem. Anharmonicity parameters for potential-energy surfaces in complexes with strong, medium, and weak H-bonds were calculated under identical conditions. The obtained anharmonicity parameters were compared with the corresponding diagonal anharmonicity constants for stretching vibrations of the bridging protons and the lengths of the hydrogen bridges.

  17. Fragility, anharmonicity and anelasticity of silver borate glasses

    International Nuclear Information System (INIS)

    Carini, Giovanni; Carini, Giuseppe; D'Angelo, Giovanna; Tripodo, Gaspare; Bartolotta, Antonio; Marco, Gaetano Di

    2006-01-01

    The fragility and the anharmonicity of (Ag 2 O) x (B 2 O 3 ) 1-x borate glasses have been quantified by measuring the change in the specific heat capacity at the glass transition temperature T g and the room-temperature thermodynamic Grueneisen parameter. Increasing the silver oxide content above X = 0.10 leads to an increase of both the parameters, showing that a growing fragility of a glass-forming liquid is predictive of an increasing overall anharmonicity of its glassy state. The attenuation and velocity of ultrasonic waves of frequencies in the range of 10-70 MHz have also been measured in silver borate glasses as a function of temperature between 1.5 and 300 K. The experimental data reveal anelastic behaviours which are governed by (i) quantum-mechanical tunnelling below 20 K (ii) thermally activated relaxations between 20 and 200 K and (iii) vibrational anharmonicity at even higher temperatures. Evaluation of tunnelling (C) and relaxation (C * ) strengths shows that C is independent of the structural changes affecting the borate network with increasing metal oxide content and is at least one order of magnitude smaller than C * . The latter observation implies that only a small fraction of the locally mobile defects are subjected to tunnelling motions

  18. Anharmonicity and hydrogen bonding in electrooptic sucrose crystal

    Science.gov (United States)

    Szostak, M. M.; Giermańska, J.

    1990-03-01

    The polarized absorption spectra of the sucrose crystal in the 5300 - 7300 cm -1 region have been measured. The assignments of all the eight OH stretching overtones are proposed and their mechanical anharmonicities are estimated. The discrepancies from the oriented gas model (OGM) in the observed relative band intensities, especially of the -CH vibrations, are assumed to be connected with vibronic couplings enhanced by the helical arrangement of molecules joined by hydrogen bondings. It seems that this kind of interactions might be important for the second harmonic generation (SHG) by the sucrose crystal.

  19. Vibrational entropies in metallic alloys

    Science.gov (United States)

    Ozolins, Vidvuds; Asta, Mark; Wolverton, Christopher

    2000-03-01

    Recently, it has been recognized that vibrational entropy can have significant effects on the phase stability of metallic alloys. Using density functional linear response calculations and molecular dynamics simulations we study three representative cases: (i) phase diagram of Al-rich Al-Sc alloys, (ii) stability of precipitate phases in CuAl_2, and (iii) phonon dynamics in bcc Zr. We find large vibrational entropy effects in all cases. In the Al-Sc system, vibrations increase the solid solubility of Sc in Al by decreasing the stability of the L12 (Al_3Sc) phase. This leads to a nearly ten-fold increase in the solid solubility of Sc in Al at T=800 K. In the Cu-Al system, our calculations predict that the tetragonal Laves phase of CuAl2 has 0.35 kB/atom higher vibrational entropy than the cubic CaF_2-type phase (the latter is predicted to be the T=0 K ground state of CuAl_2). This entropy difference causes a structural transformation in CuAl2 precipitates from the fluorite to the tetragonal Laves phase around T=500 K. Finally, we analyze the highly unusual dynamics of anharmonically stabilized bcc Zr, finding large diffuse-scattering intensity streaks between the bcc Bragg peaks.

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

    Science.gov (United States)

    Adams, Donat J; Passerone, Daniele

    2016-08-03

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

  1. Developing a Dynamics and Vibrations Course for Civil Engineering Students Based on Fundamental-Principles

    Science.gov (United States)

    Barroso, Luciana R.; Morgan, James R.

    2012-01-01

    This paper describes the creation and evolution of an undergraduate dynamics and vibrations course for civil engineering students. Incorporating vibrations into the course allows students to see and study "real" civil engineering applications of the course content. This connection of academic principles to real life situations is in…

  2. Vibration control of ultrasonic cutting via dynamic absorber

    Energy Technology Data Exchange (ETDEWEB)

    Amer, Y.A. [Department of Mathematics, Faculty of Science, Zagazig University, Zagazig (Egypt)]. E-mail: yasser31270@yahoo.com

    2007-08-15

    Ultrasonic machining (USM) is one of the most effective non-conventional techniques. Its application especially to hard-to-machine material (HTM) is growing rapidly. The main operation condition of USM is at resonance where an exciter derives a tuned blade or a tool. In this paper, the coupling of two non-linear oscillators of the main system and absorber representing ultrasonic cutting process are investigated. This leads to a two-degree-of-freedom Duffing's oscillator in which such non-linear effects can be neutralized under certain dynamic conditions. The aim of this work is the control of the system behavior at principal parametric resonance condition where the system damage is probable. An approximate solution is derived up to the second order for the coupled system. A threshold value of linear damping has been obtained, where the system vibration can be reduced dramatically. The stability of the system is investigated applying both phase-plane and frequency response techniques. The effects of the different parameters of the absorber on system behavior are studied numerically. Comparison with the available published work is reported.

  3. Nonlinear dynamic analysis of 2-DOF nonlinear vibration isolation floating raft systems with feedback control

    International Nuclear Information System (INIS)

    Li Yingli; Xu Daolin; Fu Yiming; Zhou Jiaxi

    2012-01-01

    In this paper, the average method is adopted to analysis dynamic characteristics of nonlinear vibration isolation floating raft system with feedback control. The analytic results show that the purposes of reducing amplitude of oscillation and complicating the motion can be achieved by adjusting properly the system parameters, exciting frequency and control gain. The conclusions can provide some available evidences for the design and improvement of both the passive and active control of the vibration isolation systems. By altering the exciting frequency and control gain, complex motion of the system can be obtained. Numerical simulations show the system exhibits period vibration, double period vibration and quasi-period motion.

  4. Computational Fluid Dynamic Analysis of a Vibrating Turbine Blade

    Directory of Open Access Journals (Sweden)

    Osama N. Alshroof

    2012-01-01

    Full Text Available This study presents the numerical fluid-structure interaction (FSI modelling of a vibrating turbine blade using the commercial software ANSYS-12.1. The study has two major aims: (i discussion of the current state of the art of modelling FSI in gas turbine engines and (ii development of a “tuned” one-way FSI model of a vibrating turbine blade to investigate the correlation between the pressure at the turbine casing surface and the vibrating blade motion. Firstly, the feasibility of the complete FSI coupled two-way, three-dimensional modelling of a turbine blade undergoing vibration using current commercial software is discussed. Various modelling simplifications, which reduce the full coupling between the fluid and structural domains, are then presented. The one-way FSI model of the vibrating turbine blade is introduced, which has the computational efficiency of a moving boundary CFD model. This one-way FSI model includes the corrected motion of the vibrating turbine blade under given engine flow conditions. This one-way FSI model is used to interrogate the pressure around a vibrating gas turbine blade. The results obtained show that the pressure distribution at the casing surface does not differ significantly, in its general form, from the pressure at the vibrating rotor blade tip.

  5. Infrared and Raman Spectra of and Isotopomers: A DFT-PT2 Anharmonic Study

    Directory of Open Access Journals (Sweden)

    Andrea Alparone

    2013-01-01

    Full Text Available IR and Raman spectra of selenophene and of its perdeuterated isotopomer have been obtained in gas phase through density-functional theory (DFT computations. Vibrational wavenumbers have been calculated using harmonic and anharmonic second-order perturbation theory (PT2 procedures with the B3LYP method and the 6-311 basis set. Anharmonic overtones have been determined by means of the PT2 method. The introduction of anharmonic terms decreases the harmonic wavenumbers, giving a significantly better agreement with the experimental data. The most significant anharmonic effects occur for the C–H and C–D stretching modes, the observed H/D isotopic wavenumber redshifts being satisfactorily reproduced by the PT2 computations within 6–20 cm−1 (1–3%. In the spectral region between 500 cm−1 and 1500 cm−1, the IR spectra are dominated by the out-of-plane C–H (C–D bending transition, whereas the Raman spectra are mainly characterized by a strong peak mainly attributed to the C=C + C–C bonds stretching vibration with the contribution of the in-plane C–H (C–D bending deformation. The current results confirm that the PT2 approach combined with the B3LYP/6-311 level of calculation is a satisfactory choice for predicting vibrational spectra of cyclic molecules.

  6. Some problems of control of dynamical conditions of technological vibrating machines

    Science.gov (United States)

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

    2017-10-01

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

  7. Structural, Dynamic, and Vibrational Properties during Heat Transfer in Si/Ge Superlattices: A Car-Parrinello Molecular Dynamics Study

    OpenAIRE

    Ji, Pengfei; Zhang, Yuwen; Yang, Mo

    2016-01-01

    The structural, dynamic, and vibrational properties during the heat transfer process in Si/Ge superlattices, are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) ar...

  8. Nonlinear laser dynamics induced by frequency shifted optical feedback: application to vibration measurements.

    Science.gov (United States)

    Girardeau, Vadim; Goloni, Carolina; Jacquin, Olivier; Hugon, Olivier; Inglebert, Mehdi; Lacot, Eric

    2016-12-01

    In this article, we study the nonlinear dynamics of a laser subjected to frequency shifted optical reinjection coming back from a vibrating target. More specifically, we study the nonlinear dynamical coupling between the carrier and the vibration signal. The present work shows how the nonlinear amplification of the vibration spectrum is related to the strength of the carrier and how it must be compensated to obtain accurate (i.e., without bias) vibration measurements. The theoretical predictions, confirmed by numerical simulations, are in good agreement with the experimental data. The main motivation of this study is the understanding of the nonlinear response of a laser optical feedback imaging sensor for quantitative phase measurements of small vibrations in the case of strong optical feedback.

  9. The Shock and Vibration Bulletin. Part 2. Measurement Techniques and Data Analysis, Dynamic Measurements, Vibration and Acoustics

    Science.gov (United States)

    1980-09-01

    Smallwood and D. L. Gregory, Sandia Laboratories, Albuquerque, NM A NEW METHOD OF IMPROVING SPECTRA SHAPING IN REVERBERANT CHAMBERS...DAMPING M. M. Wallace and C. W. Bert, The University of Oklahoma, Norman , OK CONTRIBUTIONS TO THE DYNAMIC ANALYSIS OF MAGLEV VEHICLES ON ELEVATED GUIDEWAYS...RANDOM VIBRATION EXTRENAL CONTROL STRATEGY D. 0. Smallwood D. L. Gregory Sandia Laboratories Albuquerque, NM This paper discusses the theoretical basis for

  10. Raman spectra of long chain hydrocarbons: anharmonic calculations, experiment and implications for imaging of biomembranes.

    Science.gov (United States)

    Šebek, Jiří; Pele, Liat; Potma, Eric O; Gerber, R Benny

    2011-07-28

    First-principles anharmonic vibrational calculations are carried out for the Raman spectrum of the C-H stretching bands in dodecane, and for the C-D bands in the deuterated molecule. The calculations use the Vibrational Self-Consistent Field (VSCF) algorithm. The results are compared with liquid-state experiments, after smoothing the isolated-molecule sharp-line computed spectra. Very good agreement between the computed and experimental results is found for the two systems. The combined theoretical and experimental results provide insights into the spectrum, elucidating the roles of symmetric and asymmetric CH(3) and CH(2) hydrogenic stretches. This is expected to be very useful for the interpretation of spectra of long-chain hydrocarbons. The results show that anharmonic effects on the spectrum are large. On the other hand, vibrational degeneracy effects seem to be rather modest at the resolution of the experiments. The degeneracy effects may have more pronounced manifestations in higher-resolution experiments. The results show that first-principles anharmonic vibrational calculations for hydrocarbons are feasible, in good agreement with experiment, opening the way for applications to many similar systems. The results may be useful for the analysis of CARS imaging of lipids, for which dodecane is a representative molecule. It is suggested that first-principles vibrational calculations may be useful also for CARS imaging of other systems. This journal is © the Owner Societies 2011

  11. CHECKING OF TECHNICAL BRIDGES’ STATE BY PASSIVE VIBRATIONAL DYNAMICS METHODS

    Directory of Open Access Journals (Sweden)

    V. P. Redchenko

    2010-03-01

    Full Text Available In the article the results of studies of the passive vibration test methods and the possibilities of using them for determining and monitoring of technical condition of bridges are presented.

  12. Finite-element time evolution operator for the anharmonic oscillator

    Science.gov (United States)

    Milton, Kimball A.

    1995-01-01

    The finite-element approach to lattice field theory is both highly accurate (relative errors approximately 1/N(exp 2), where N is the number of lattice points) and exactly unitary (in the sense that canonical commutation relations are exactly preserved at the lattice sites). In this talk I construct matrix elements for dynamical variables and for the time evolution operator for the anharmonic oscillator, for which the continuum Hamiltonian is H = p(exp 2)/2 + lambda q(exp 4)/4. Construction of such matrix elements does not require solving the implicit equations of motion. Low order approximations turn out to be extremely accurate. For example, the matrix element of the time evolution operator in the harmonic oscillator ground state gives a results for the anharmonic oscillator ground state energy accurate to better than 1 percent, while a two-state approximation reduces the error to less than 0.1 percent.

  13. HIGH-RESOLUTION IR ABSORPTION SPECTROSCOPY OF POLYCYCLIC AROMATIC HYDROCARBONS: THE REALM OF ANHARMONICITY

    Energy Technology Data Exchange (ETDEWEB)

    Maltseva, Elena; Buma, Wybren Jan [University of Amsterdam, Science Park 904, 1098 XH Amsterdam (Netherlands); Petrignani, Annemieke; Candian, Alessandra; Mackie, Cameron J.; Tielens, Alexander G. G. M. [Leiden Observatory, Niels Bohrweg 2, 2333 CA Leiden (Netherlands); Huang, Xinchuan; Lee, Timothy J. [SETI Institute, 189 Bernardo Avenue, Suite 100, Mountain View, CA 94043 (United States); Oomens, Jos, E-mail: w.j.buma@uva.nl, E-mail: petrignani@strw.leidenuniv.nl [Radboud University, Toernooiveld 7, 6525 ED Nijmegen (Netherlands)

    2015-11-20

    We report on an experimental and theoretical investigation of the importance of anharmonicity in the 3-μm CH stretching region of polycyclic aromatic hydrocarbon (PAH) molecules. We present mass-resolved, high-resolution spectra of the gas-phase cold (∼4 K) linear PAH molecules naphthalene, anthracene, and tetracene. The measured IR spectra show a surprisingly high number of strong vibrational bands. For naphthalene, the observed bands are well separated and limited by the rotational contour, revealing the band symmetries. Comparisons are made to the harmonic and anharmonic approaches of the widely used Gaussian software. We also present calculated spectra of these acenes using the computational program SPECTRO, providing anharmonic predictions with a Fermi-resonance treatment that utilizes intensity redistribution. We demonstrate that the anharmonicity of the investigated acenes is strong, dominated by Fermi resonances between the fundamental and double combination modes, with triple combination bands as possible candidates to resolve remaining discrepancies. The anharmonic spectra as calculated with SPECTRO lead to predictions of the main bands that fall within 0.5% of the experimental frequencies. The implications for the aromatic infrared bands, specifically the 3-μm band, are discussed.

  14. High-Resolution IR Absorption Spectroscopy of Polycyclic Aromatic Hydrocarbons: The Realm of Anharmonicity

    Science.gov (United States)

    Maltseva, Elena; Petrignani, Annemieke; Candian, Alessandra; Mackie, Cameron J.; Huang, Xinchuan; Lee, Timothy J.; Tielens, Alexander G. G. M.; Oomens, Jos; Buma, Wybren Jan

    2016-01-01

    We report on an experimental and theoretical investigation of the importance of anharmonicity in the 3 micrometers CH stretching region of Polycyclic Aromatic Hydrocarbon (PAH) molecules. We present mass-resolved, high-resolution spectra of the gas-phase cold ((is) approximately 4K) linear PAH molecules naphthalene, anthracene, and tetracene. The measured IR spectra show a surprisingly high number of strong vibrational bands. For naphthalene, the observed bands are well separated and limited by the rotational contour, revealing the band symmetries. Comparisons are made to the harmonic and anharmonic approaches of the widely used Gaussian software. We also present calculated spectra of these acenes using the computational program SPECTRO, providing anharmonic predictions enhanced with a Fermi-resonance treatment that utilizes intensity redistribution. We demonstrate that the anharmonicity of the investigated acenes is strong, dominated by Fermi resonances between the fundamental and double combination modes, with triple combination bands as possible candidates to resolve remaining discrepancies. The anharmonic spectra as calculated with SPECTRO lead to predictions of the main modes that fall within 0.5% of the experimental frequencies. The implications for the Aromatic Infrared Bands, specifically the 3-m band are discussed.

  15. Vibrational spectroscopy and molecular dynamics of water monomers and dimers adsorbed on polycyclic aromatic hydrocarbons.

    Science.gov (United States)

    Simon, Aude; Rapacioli, Mathias; Mascetti, Joëlle; Spiegelman, Fernand

    2012-05-21

    This paper reports structures, energetics, dynamics and spectroscopy of H2O and (H2O)2 systems adsorbed on coronene (C24H12), a compact polycyclic aromatic hydrocarbon (PAH). On-the-fly Born-Oppenheimer molecular dynamics simulations are performed for temperatures T varying from 10 to 300 K, on a potential energy surface obtained within the self-consistent-charge density-functional based tight-binding (SCC-DFTB) approach. Anharmonic infrared (IR) spectra are extracted from these simulations. We first benchmark the SCC-DFTB semi-empirical hamiltonian vs. DFT (Density Functional Theory) calculations that include dispersion, on (C6H6)(H2O)1,2 small complexes. We find that charge corrections and inclusion of dispersion contributions in DFTB are necessary to obtain consistent structures, energetics and IR spectra. Using this Hamiltonian, the structures, energetics and IR features of the low-energy isomers of (C24H12)(H2O)1,2 are found to be similar to the DFT ones, with evidence for a stabilizing edge-coordination. The temperature dependence of the motions of H2O and (H2O)2 on the surface of C24H12 is analysed, revealing ultra-fast periodic motion. The water dimer starts diffusing at a higher temperature than the water monomer (150 K vs. 10 K respectively), which appears to be consistent with the binding energies. Qualitative and quantitative analyses of the effects of T on the IR spectra are performed. Anharmonic factors in particular are derived and it is shown that they can be used as signatures for the presence of PAH-water complexes. Finally, this paper lays the foundations for the studies of larger (PAH)m(H2O)n clusters, that can be treated with the efficient computational approach benchmarked in this paper.

  16. Comparison of the local binding motifs in the imidazolium-based ionic liquids [EMIM][BF{sub 4}] and [EMMIM][BF{sub 4}] through cryogenic ion vibrational predissociation spectroscopy: Unraveling the roles of anharmonicity and intermolecular interactions

    Energy Technology Data Exchange (ETDEWEB)

    Fournier, Joseph A.; Wolke, Conrad T.; Johnson, Christopher J.; Johnson, Mark A., E-mail: mark.johnson@yale.edu, E-mail: mccoy@chemistry.ohio-state.edu [Sterling Chemistry Laboratory, Yale University, New Haven, Connecticut 06520 (United States); McCoy, Anne B., E-mail: mark.johnson@yale.edu, E-mail: mccoy@chemistry.ohio-state.edu [Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210 (United States)

    2015-02-14

    We clarify the role of the critical imidazolium C{sub (2)}H position (the central C between N atoms in the heterocycle) in the assembly motif of the [EMIM][BF{sub 4}] ionic liquid by analyzing the vibrational spectra of the bare EMIM{sup +} ion as well as that of the cationic [EMIM]{sub 2}[BF{sub 4}]{sup +} (EMIM{sup +} = 1-ethyl-3-methylimidazolium, C{sub 6}H{sub 11}N{sub 2}{sup +}) cluster. Vibrational spectra of the cold, mass-selected ions are obtained using cryogenic ion vibrational predissociation of weakly bound D{sub 2} molecules formed in a 10 K ion trap. The C{sub (2)}H behavior is isolated by following the evolution of key vibrational features when the C{sub (2)} hydrogen, the proposed binding location of the anion to the imidazolium ring, is replaced by either deuterium or a methyl group (i.e., in the EMMIM{sup +} analogue). Strong features in the ring CH stretching region of the bare ion are traced to Fermi resonances with overtones of lower frequency modes. Upon incorporation into the EMIM{sup +} ⋅ ⋅ ⋅ BF{sub 4}{sup −} ⋅ ⋅ ⋅ EMIM{sup +} ternary complex, the C{sub (2)}H oscillator strength is dramatically increased, accounting for the much more complicated patterns derived from the EMIM{sup +} ring CH stretches in the light isotopomer, which are strongly suppressed in the deuterated analogue. Further changes in the spectra that occur when the C{sub (2)}H is replaced by a methyl group are consistent with BF{sub 4}{sup −} attachment directly to the imidazolium ring in an arrangement that maximizes the electrostatic interaction between the molecular ions.

  17. Vibration mitigation for in-wheel switched reluctance motor driven electric vehicle with dynamic vibration absorbing structures

    Science.gov (United States)

    Qin, Yechen; He, Chenchen; Shao, Xinxin; Du, Haiping; Xiang, Changle; Dong, Mingming

    2018-04-01

    This paper presents a new approach for vibration mitigation based on a dynamic vibration absorbing structure (DVAS) for electric vehicles (EVs) that use in-wheel switched reluctance motors (SRMs). The proposed approach aims to alleviate the negative effects of vibration caused by the unbalanced electromagnetic force (UMEF) that arises from road excitations. The analytical model of SRMs is first formulated using Fourier series, and then a model of the coupled longitudinal-vertical dynamics is developed taking into consideration the external excitations consisting of the aerodynamic drag force and road unevenness. In addition, numerical simulations for a conventional SRM-suspension system and two novel DVASs are carried out for varying road levels specified by ISO standards and vehicle velocities. The results of the comparison reveal that a 35% improvement in ride comfort, 30% improvement of road handling, and 68% improvement in air gap between rotor and stator can be achieved by adopting the novel DVAS compared to the conventional SRM-suspension system. Finally, multi-body simulation (MBS) is performed using LMS Motion to validate the feasibility of the proposed DVAS. Analysis of the results shows that the proposed method can augment the effective application of SRMs in EVs.

  18. Dynamic Analysis and Vibration Attenuation of Cable-Driven Parallel Manipulators for Large Workspace Applications

    Directory of Open Access Journals (Sweden)

    Jingli Du

    2013-01-01

    Full Text Available Cable-driven parallel manipulators are one of the best solutions to achieving large workspace since flexible cables can be easily stored on reels. However, due to the negligible flexural stiffness of cables, long cables will unavoidably vibrate during operation for large workspace applications. In this paper a finite element model for cable-driven parallel manipulators is proposed to mimic small amplitude vibration of cables around their desired position. Output feedback of the cable tension variation at the end of the end-effector is utilized to design the vibration attenuation controller which aims at attenuating the vibration of cables by slightly varying the cable length, thus decreasing its effect on the end-effector. When cable vibration is attenuated, motion controller could be designed for implementing precise large motion to track given trajectories. A numerical example is presented to demonstrate the dynamic model and the control algorithm.

  19. Orientational anharmonicity of interatomic interaction in cubic monocrystals

    International Nuclear Information System (INIS)

    Belomestnykh, Vladimir N.; Tesleva, Elena P.

    2010-01-01

    Anharmonicity of interatomic interaction from a position of physical acoustics under the standard conditions is investigated. It is shown that the measure of anharmonicity of interatomic interaction (Grilneisen parameter) is explicitly expressed through velocities of sound. Calculation results of orientation anharmonicity are shown on the example of 116 cubic monocrystals with different lattice structural type and type of chemical bond. Two types of anharmonicity interatomic interaction anisotropy are determined. Keywords: acoustics, orientational anharmonicity, Gruneisen parameter, velocity of sound

  20. Experimental Studies on Dynamic Vibration Absorber using Shape Memory Alloy (NiTi) Springs

    International Nuclear Information System (INIS)

    Kumar, V. Raj; Kumar, M. B. Bharathi Raj; Kumar, M. Senthil

    2011-01-01

    Shape memory alloy (SMA) springs have been used as actuators in many applications although their use in the vibration control area is very recent. Since shape memory alloys differ from conventional alloy materials in many ways, the traditional design approach for springs is not completely suitable for designing SMA springs. Some vibration control concepts utilizing unique characteristics of SMA's will be presented in this paper.A dynamic vibration absorber (DVA) using shape memory alloy (SMA) actuator is developed for attenuation of vibration in a cantilever beam. The design procedure of the DVA is presented. The system consists of a cantilever beam which is considered to generate the real-time vibration using shaker. A SMA spring is used with a mass attached to its end. The stiffness of the SMA spring is dynamically varied in such a way to attenuate the vibration. Both simulation and experimentation are carried out using PID controller. The experiments were carried out by interfacing the experimental setup with a computer using LabVIEW software, Data acquisition and control are implemented using a PCI data acquisition card. Standard PID controllers have been used to control the vibration of the beam. Experimental results are used to demonstrate the effectiveness of the controllers designed and the usefulness of the proposed test platform by exciting the structure at resonance. In experimental setup, an accelerometer is used to measure the vibration which is fed to computer and correspondingly the SMA spring is actuated to change its stiffness to control the vibration. The results obtained illustrate that the developed DVA using SMA actuator is very effective in reducing structural response and have great potential to be an active vibration control medium.

  1. Optimization of vibration amplitudes of the dynamic rotors by introducing hysteresis parameters of materials

    Energy Technology Data Exchange (ETDEWEB)

    Kamel, Lebchek; Outtas, T. [Laboratory of Structural Mechanics and Materials faculty of technology - University of Batna, Batha (Algeria)

    2013-07-01

    The aim of this work is the study of behavior of rotor dynamics of industrial turbines, using numerical simulation. Finite element model was developed by introducing a new hysteresis parameter to control more precisely the behavior of rolling bearings. The finite element model is used to extract the natural frequencies and modal deformed rotor vibration, as it identifies the constraints acting on the system and predict the dynamic behavior of the rotor transient. Results in Campbell diagram and those relating to the unbalance responses show significant amplitude differences in the parameters of hysteresis imposed . Key words: rotor dynamics, hysteresis, finite element, rotor vibration, unbalance responses, Campbell diagram.

  2. The vibrational dynamics of carbon monoxide in a confined space-CO in zeolites.

    Science.gov (United States)

    Nachtigallová, Dana; Bludský, Ota; Otero Areán, Carlos; Bulánek, Roman; Nachtigall, Petr

    2006-11-14

    Based on theoretical calculations, and a survey of infrared spectra of CO adsorbed on different cation exchanged zeolites, a model is proposed to explain the influence of the zeolite framework on the vibrational behaviour of CO confined into small void spaces (zeolite channels and cavities). The concepts developed should help to understand a number of details relevant to both, precise interpretation of IR spectra and a better understanding of the vibrational dynamics of small molecules in a confined space.

  3. Eddy currents self-tuning dynamic vibration absorber for machine tool chatter suppression

    OpenAIRE

    Aguirre , Gorka; Gorostiaga , Mikel; Porchez , Thomas; Munoa , Jokin

    2013-01-01

    International audience; The current trend in machine tool design aims at stiffer machines with lowerinfluence of friction, leading to faster and more precise machines. However, this is atthe expense of reducing the machine damping, which is mainly produced by friction,and thus increasing the risk of suffering from a self-excited vibration named chatter,which limits the productivity of the process. Dynamic vibration absorbers (DVAs)offer a relatively simple and low cost solution to reduce chat...

  4. Improved models of dense anharmonic lattices

    Energy Technology Data Exchange (ETDEWEB)

    Rosenau, P., E-mail: rosenau@post.tau.ac.il; Zilburg, A.

    2017-01-15

    We present two improved quasi-continuous models of dense, strictly anharmonic chains. The direct expansion which includes the leading effect due to lattice dispersion, results in a Boussinesq-type PDE with a compacton as its basic solitary mode. Without increasing its complexity we improve the model by including additional terms in the expanded interparticle potential with the resulting compacton having a milder singularity at its edges. A particular care is applied to the Hertz potential due to its non-analyticity. Since, however, the PDEs of both the basic and the improved model are ill posed, they are unsuitable for a study of chains dynamics. Using the bond length as a state variable we manipulate its dispersion and derive a well posed fourth order PDE. - Highlights: • An improved PDE model of a Newtonian lattice renders compacton solutions. • Compactons are classical solutions of the improved model and hence amenable to standard analysis. • An alternative well posed model enables to study head on interactions of lattices' solitary waves. • Well posed modeling of Hertz potential.

  5. Research on dynamic creep strain and settlement prediction under the subway vibration loading.

    Science.gov (United States)

    Luo, Junhui; Miao, Linchang

    2016-01-01

    This research aims to explore the dynamic characteristics and settlement prediction of soft soil. Accordingly, the dynamic shear modulus formula considering the vibration frequency was utilized and the dynamic triaxial test conducted to verify the validity of the formula. Subsequently, the formula was applied to the dynamic creep strain function, with the factors influencing the improved dynamic creep strain curve of soft soil being analyzed. Meanwhile, the variation law of dynamic stress with sampling depth was obtained through the finite element simulation of subway foundation. Furthermore, the improved dynamic creep strain curve of soil layer was determined based on the dynamic stress. Thereafter, it could to estimate the long-term settlement under subway vibration loading by norms. The results revealed that the dynamic shear modulus formula is straightforward and practical in terms of its application to the vibration frequency. The values predicted using the improved dynamic creep strain formula closed to the experimental values, whilst the estimating settlement closed to the measured values obtained in the field test.

  6. Raman study of vibrational dynamics of aminopropylsilanetriol in gas phase

    Science.gov (United States)

    Volovšek, V.; Dananić, V.; Bistričić, L.; Movre Šapić, I.; Furić, K.

    2014-01-01

    Raman spectrum of aminopropylsilanetriol (APST) in gas phase has been recorded at room temperature in macro chamber utilizing two-mirror technique over the sample tube. Unlike predominantly trans molecular conformation in condensed phase, the spectra of vapor show that the molecules are solely in gauche conformation with intramolecular hydrogen bond N⋯Hsbnd O which reduces the molecular energy in respect to trans conformation by 0.152 eV. The assignment of the molecular spectra based on the DFT calculation is presented. The strong vibrational bands at 354 cm-1, 588 cm-1 and 3022 cm-1 are proposed for verifying the existence of the ring like, hydrogen bonded structure. Special attention was devoted to the high frequency region, where hydrogen bond vibrations are coupled to stretchings of amino and silanol groups.

  7. Quantum theory of anharmonic oscillators

    International Nuclear Information System (INIS)

    Yamazaki, K.; Kyoto Univ.

    1983-01-01

    This in investigation of an anharmonic oscillator characterized by the potential ωsub(o) 2 /2 g 2 + lambda'q 4 . By using the equations of motion and the relations obtained by evaluating where O is an arbitrary operator, H is our total Hamiltonian and |i> and |j> are exact eigenstates of H, we derive an exact recurrence formula. This formula allows us to express tau-functions with a higher power of the variables through tau-functions with a lower power of the variables and energy eigenvalues. In this way we derive several exact relations, which are, in a sense, generalizations of the virial theorem and sum rules. These exact relations are the central equations of this paper. On the basis of these exact relations we propose our 'nearest neighbour level' (N.N.L.) approximation, which seems to provide a good approximation scheme. We can also use our exact relations to test the validity of various approximation methods, and as an example, we discuss the 'New-Tamm-Dancoff' (N.T.D)-type of approximation in detail. (Author)

  8. Experimental dynamic characterizations and modelling of disk vibrations for HDDs.

    Science.gov (United States)

    Pang, Chee Khiang; Ong, Eng Hong; Guo, Guoxiao; Qian, Hua

    2008-01-01

    Currently, the rotational speed of spindle motors in HDDs (Hard-Disk Drives) are increasing to improve high data throughput and decrease rotational latency for ultra-high data transfer rates. However, the disk platters are excited to vibrate at their natural frequencies due to higher air-flow excitation as well as eccentricities and imbalances in the disk-spindle assembly. These factors contribute directly to TMR (Track Mis-Registration) which limits achievable high recording density essential for future mobile HDDs. In this paper, the natural mode shapes of an annular disk mounted on a spindle motor used in current HDDs are characterized using FEM (Finite Element Methods) analysis and verified with SLDV (Scanning Laser Doppler Vibrometer) measurements. The identified vibration frequencies and amplitudes of the disk ODS (Operating Deflection Shapes) at corresponding disk mode shapes are modelled as repeatable disturbance components for servo compensation in HDDs. Our experimental results show that the SLDV measurements are accurate in capturing static disk mode shapes without the need for intricate air-flow aero-elastic models, and the proposed disk ODS vibration model correlates well with experimental measurements from a LDV.

  9. Depth-kymography: high-speed calibrated 3D imaging of human vocal fold vibration dynamics

    International Nuclear Information System (INIS)

    George, Nibu A; Mul, Frits F M de; Qiu Qingjun; Rakhorst, Gerhard; Schutte, Harm K

    2008-01-01

    We designed and developed a laser line-triangulation endoscope compatible with any standard high-speed camera for a complete three-dimensional profiling of human vocal fold vibration dynamics. With this novel device we are able to measure absolute values of vertical and horizontal vibration amplitudes, length and width of vocal folds as well as the opening and closing velocities from a single in vivo measurement. We have studied, for the first time, the generation and propagation of mucosal waves by locating the position of its maximum vertical position and the propagation velocity. Precise knowledge about the absolute dimensions of human vocal folds and their vibration parameters has significant importance in clinical diagnosis and treatment as well as in fundamental research in voice. The new device can be used to investigate different kinds of pathological conditions including periodic or aperiodic vibrations. Consequently, the new device has significant importance in investigating vocal fold paralysis and in phonosurgical applications

  10. Depth-kymography: high-speed calibrated 3D imaging of human vocal fold vibration dynamics

    Energy Technology Data Exchange (ETDEWEB)

    George, Nibu A; Mul, Frits F M de; Qiu Qingjun; Rakhorst, Gerhard; Schutte, Harm K [Groningen Voice Research Lab, Department of Biomedical Engineering, University Medical Center Groningen and University of Groningen, 9700 AD Groningen (Netherlands)

    2008-05-21

    We designed and developed a laser line-triangulation endoscope compatible with any standard high-speed camera for a complete three-dimensional profiling of human vocal fold vibration dynamics. With this novel device we are able to measure absolute values of vertical and horizontal vibration amplitudes, length and width of vocal folds as well as the opening and closing velocities from a single in vivo measurement. We have studied, for the first time, the generation and propagation of mucosal waves by locating the position of its maximum vertical position and the propagation velocity. Precise knowledge about the absolute dimensions of human vocal folds and their vibration parameters has significant importance in clinical diagnosis and treatment as well as in fundamental research in voice. The new device can be used to investigate different kinds of pathological conditions including periodic or aperiodic vibrations. Consequently, the new device has significant importance in investigating vocal fold paralysis and in phonosurgical applications.

  11. Vibrational and vibronic coherences in the dynamics of the FMO complex

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xiaomeng; Kühn, Oliver, E-mail: oliver.kuehn@uni-rostock.de

    2016-12-20

    The coupled exciton–vibrational dynamics of a seven site Frenkel exciton model of the Fenna–Matthews–Olson (FMO) complex is investigated using a Quantum Master Equation approach. Thereby, one vibrational mode per monomer is treated explicitly as being part of the relevant system. Emphasis is put on the comparison of this model with that of a purely excitonic relevant system. Further, the effects of two different approximations to the exciton–vibrational basis are investigated, namely the one- and two-particle description. Analysis of the vibronic and vibrational density matrix in the site basis points to the importance of on- and inter-site coherences for the exciton transfer. Here, one- and two-particle approximations give rise to qualitatively different results.

  12. Relaxation dynamics and coherent energy exchange in coupled vibration-cavity polaritons (Conference Presentation)

    Science.gov (United States)

    Simpkins, Blake S.; Fears, Kenan P.; Dressick, Walter J.; Dunkelberger, Adam D.; Spann, Bryan T.; Owrutsky, Jeffrey C.

    2016-09-01

    Coherent coupling between an optical transition and confined optical mode have been investigated for electronic-state transitions, however, only very recently have vibrational transitions been considered. Here, we demonstrate both static and dynamic results for vibrational bands strongly coupled to optical cavities. We experimentally and numerically describe strong coupling between a Fabry-Pérot cavity and carbonyl stretch ( 1730 cm 1) in poly-methylmethacrylate and provide evidence that the mixed-states are immune to inhomogeneous broadening. We investigate strong and weak coupling regimes through examination of cavities loaded with varying concentrations of a urethane monomer. Rabi splittings are in excellent agreement with an analytical description using no fitting parameters. Ultrafast pump-probe measurements reveal transient absorption signals over a frequency range well-separated from the vibrational band, as well as drastically modified relaxation rates. We speculate these modified kinetics are a consequence of the energy proximity between the vibration-cavity polariton modes and excited state transitions and that polaritons offer an alternative relaxation path for vibrational excitations. Varying the polariton energies by angle-tuning yields transient results consistent with this hypothesis. Furthermore, Rabi oscillations, or quantum beats, are observed at early times and we see evidence that these coherent vibration-cavity polariton excitations impact excited state population through cavity losses. Together, these results indicate that cavity coupling may be used to influence both excitation and relaxation rates of vibrations. Opening the field of polaritonic coupling to vibrational species promises to be a rich arena amenable to a wide variety of infrared-active bonds that can be studied in steady state and dynamically.

  13. Optimal design of a beam-based dynamic vibration absorber using fixed-points theory

    Science.gov (United States)

    Hua, Yingyu; Wong, Waion; Cheng, Li

    2018-05-01

    The addition of a dynamic vibration absorber (DVA) to a vibrating structure could provide an economic solution for vibration suppressions if the absorber is properly designed and located onto the structure. A common design of the DVA is a sprung mass because of its simple structure and low cost. However, the vibration suppression performance of this kind of DVA is limited by the ratio between the absorber mass and the mass of the primary structure. In this paper, a beam-based DVA (beam DVA) is proposed and optimized for minimizing the resonant vibration of a general structure. The vibration suppression performance of the proposed beam DVA depends on the mass ratio, the flexural rigidity and length of the beam. In comparison with the traditional sprung mass DVA, the proposed beam DVA shows more flexibility in vibration control design because it has more design parameters. With proper design, the beam DVA's vibration suppression capability can outperform that of the traditional DVA under the same mass constraint. The general approach is illustrated using a benchmark cantilever beam as an example. The receptance theory is introduced to model the compound system consisting of the host beam and the attached beam-based DVA. The model is validated through comparisons with the results from Abaqus as well as the Transfer Matrix method (TMM) method. Fixed-points theory is then employed to derive the analytical expressions for the optimum tuning ratio and damping ratio of the proposed beam absorber. A design guideline is then presented to choose the parameters of the beam absorber. Comparisons are finally presented between the beam absorber and the traditional DVA in terms of the vibration suppression effect. It is shown that the proposed beam absorber can outperform the traditional DVA by following this proposed guideline.

  14. Picosecond dynamics of the glutamate receptor in response to agonist-induced vibrational excitation.

    Science.gov (United States)

    Kubo, Minoru; Shiomitsu, Eiji; Odai, Kei; Sugimoto, Tohru; Suzuki, Hideo; Ito, Etsuro

    2004-02-01

    Conformational changes of proteins are dominated by the excitation and relaxation processes of their vibrational states. To elucidate the mechanism of receptor activation, the conformation dynamics of receptors must be analyzed in response to agonist-induced vibrational excitation. In this study, we chose the bending vibrational mode of the guanidinium group of Arg485 of the glutamate receptor subunit GluR2 based on our previous studies, and we investigated picosecond dynamics of the glutamate receptor caused by the vibrational excitation of Arg485 via molecular dynamics simulations. The vibrational excitation energy in Arg485 in the ligand-binding site initially flowed into Lys730, and then into the J-helix at the subunit interface of the ligand-binding domain. Consequently, the atomic displacement in the subunit interface around an intersubunit hydrogen bond was evoked in about 3 ps. This atomic displacement may perturb the subunit packing of the receptor, triggering receptor activation. Copyright 2003 Wiley-Liss, Inc.

  15. The ABRAVIBE toolbox for teaching vibration analysis and structural dynamics

    DEFF Research Database (Denmark)

    Brandt, A.

    2013-01-01

    , a MATLAB toolbox (the ABRAVIBE toolbox) has been developed as an accompanying toolbox for the recent book "Noise and Vibration Analysis" by the author. This free, open software, published under GNU Public License, can be used with GNU Octave, if an entirely free software platform is wanted, with a few...... functional limitations. The toolbox includes functionality for simulation of mechanical models as well as advanced analysis such as time series analysis, spectral analysis, frequency response and correlation function estimation, modal parameter extraction, and rotating machinery analysis (order tracking...

  16. The acute effects of stretching with vibration on dynamic flexibility in young female gymnasts.

    Science.gov (United States)

    Johnson, Aaron W; Warcup, Caisa N; Seeley, Matthew K; Eggett, Dennis; Feland, Jeffery B

    2018-01-10

    While stretching with vibration has been shown to improve static flexibility; the effect of stretching with vibration on dynamic flexibility is not well known. The purpose of this study was to examine the effectiveness of stretching with vibration on acute dynamic flexibility and jump height in novice and advanced competitive female gymnasts during a split jump. Female gymnast (n=27, age: 11.5 ± 1.7 years, Junior Olympic levels 5-10) participated in this cross-over study. Dynamic flexibility during gymnastic split jumps were video recorded and analyzed with Dartfish software. All participants completed both randomized stretching protocols with either the vibration platform turned on (VIB) (frequency of 30 Hz and 2 mm amplitude) or off (NoVIB) separated by 48 h. Participants performed 4 sets of three stretches on the vibration platform. Each stretch was held for 30 s with 5 s rest for a total of 7 min of stretch. Split jump flexibility decreased significantly from pre to post measurement in both VIB (-5.8°±5.9°) (p<0.001) and NoVIB (-2.6°±6.1°) (p=0.041) conditions (adjusted for gymnast level). This effect was greatest in lower skill level gymnasts (p=0.003), while the highest skill level gymnasts showed no significant decrease in the split jump (p=0.105). Jump height was not significantly different between conditions (p=0.892) or within groups (p=0.880). An acute session of static stretching with or without vibration immediately before performance does not alter jump height. Stretching with vibration immediately prior to gymnastics competition decreases split jump flexibility in lower level gymnasts more than upper level gymnasts.

  17. Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum-mechanical methods

    DEFF Research Database (Denmark)

    Pomogaev, Vladimir; Pomogaeva, Anna; Avramov, Pavel

    2011-01-01

    Three polycyclic organic molecules in various solvents focused on thermo-dynamical aspects were theoretically investigated using the recently developed statistical quantum mechanical/classical molecular dynamics method for simulating electronic-vibrational spectra. The absorption bands of estradiol...

  18. Structure and Dynamics of Urea/Water Mixtures Investigated by Vibrational Spectroscopy and Molecular Dynamics Simulation

    Science.gov (United States)

    Carr, J. K.; Buchanan, L. E.; Schmidt, J. R.; Zanni, M. T.; Skinner, J. L.

    2013-01-01

    Urea/water is an archetypical “biological” mixture, and is especially well known for its relevance to protein thermodynamics, as urea acts as a protein denaturant at high concentration. This behavior has given rise to an extended debate concerning urea’s influence on water structure. Based on a variety of methods and of definitions of water structure, urea has been variously described as a structure-breaker, a structure-maker, or as remarkably neutral towards water. Because of its sensitivity to microscopic structure and dynamics, vibrational spectroscopy can help resolve these debates. We report experimental and theoretical spectroscopic results for the OD stretch of HOD/H2O/urea mixtures (linear IR, 2DIR, and pump-probe anisotropy decay) and for the CO stretch of urea-D4/D2O mixtures (linear IR only). Theoretical results are obtained using existing approaches for water, and a modification of a frequency map developed for acetamide. All absorption spectra are remarkably insensitive to urea concentration, consistent with the idea that urea only very weakly perturbs water structure. Both this work and experiments by Rezus and Bakker, however, show that water’s rotational dynamics are slowed down by urea. Analysis of the simulations casts doubt on the suggestion that urea immobilizes particular doubly hydrogen bonded water molecules. PMID:23841646

  19. Confinement-induced resonances in anharmonic waveguides

    Energy Technology Data Exchange (ETDEWEB)

    Peng Shiguo [Department of Physics, Tsinghua University, Beijing 100084 (China); Centre for Atom Optics and Ultrafast Spectroscopy, Swinburne University of Technology, Melbourne 3122 (Australia); Hu Hui; Liu Xiaji; Drummond, Peter D. [Centre for Atom Optics and Ultrafast Spectroscopy, Swinburne University of Technology, Melbourne 3122 (Australia)

    2011-10-15

    We develop the theory of anharmonic confinement-induced resonances (ACIRs). These are caused by anharmonic excitation of the transverse motion of the center of mass (c.m.) of two bound atoms in a waveguide. As the transverse confinement becomes anisotropic, we find that the c.m. resonant solutions split for a quasi-one-dimensional (1D) system, in agreement with recent experiments. This is not found in harmonic confinement theories. A new resonance appears for repulsive couplings (a{sub 3D}>0) for a quasi-two-dimensional (2D) system, which is also not seen with harmonic confinement. After inclusion of anharmonic energy corrections within perturbation theory, we find that these ACIRs agree extremely well with anomalous 1D and 2D confinement-induced resonance positions observed in recent experiments. Multiple even- and odd-order transverse ACIRs are identified in experimental data, including up to N=4 transverse c.m. quantum numbers.

  20. A broadband frequency-tunable dynamic absorber for the vibration control of structures

    International Nuclear Information System (INIS)

    Komatsuzaki, T; Inoue, T; Terashima, O

    2016-01-01

    A passive-type dynamic vibration absorber (DVA) is basically a mass-spring system that suppresses the vibration of a structure at a particular frequency. Since the natural frequency of the DVA is usually tuned to a frequency of particular excitation, the DVA is especially effective when the excitation frequency is close to the natural frequency of the structure. Fixing the physical properties of the DVA limits the application to a narrowband, harmonically excited vibration problem. A frequency-tunable DVA that can modulate its stiffness provides adaptability to the vibration control device against non-stationary disturbances. In this paper, we suggest a broadband frequency-tunable DVA whose natural frequency can be extended by 300% to the nominal value using the magnetorheological elastomers (MREs). The frequency adjustability of the proposed absorber is first shown. The real-time vibration control performance of the frequency-tunable absorber for an acoustically excited plate having multiple resonant peaks is then evaluated. Investigations show that the vibration of the structure can be effectively reduced with an improved performance by the DVA in comparison to the conventional passive- type absorber. (paper)

  1. Numerical Modelling and Simulation of Dynamic Parameters for Vibration Driven Mobile Robot: Preliminary Study

    Science.gov (United States)

    Baharudin, M. E.; Nor, A. M.; Saad, A. R. M.; Yusof, A. M.

    2018-03-01

    The motion of vibration-driven robots is based on an internal oscillating mass which can move without legs or wheels. The oscillation of the unbalanced mass by a motor is translated into vibration which in turn produces vertical and horizontal forces. Both vertical and horizontal oscillations are of the same frequency but the phases are shifted. The vertical forces will deflect the bristles which cause the robot to move forward. In this paper, the horizontal motion direction caused by the vertically vibrated bristle is numerically simulated by tuning the frequency of their oscillatory actuation. As a preliminary work, basic equations for a simple off-centered vibration location on the robot platform and simulation model for vibration excitement are introduced. It involves both static and dynamic vibration analysis of robots and analysis of different type of parameters. In addition, the orientation of the bristles and oscillators are also analysed. Results from the numerical integration seem to be in good agreement with those achieved from the literature. The presented numerical integration modeling can be used for designing the bristles and controlling the speed and direction of the robot.

  2. The role of ro-vibrational coupling in the revival dynamics of diatomic molecular wave packets

    International Nuclear Information System (INIS)

    Banerji, J; Ghosh, Suranjana

    2006-01-01

    We study the revival and fractional revivals of a diatomic molecular wave packet of circular states whose weighing coefficients are peaked about a vibrational quantum number ν-bar and a rotational quantum number j-bar. Furthermore, we show that the interplay between the rotational and vibrational motion is determined by a parameter γ =√D/C, where D is the dissociation energy and C is inversely proportional to the reduced mass of the two nuclei. Using I 2 and H 2 as examples, we show, both analytically and visually (through animations), that for γ>>ν-bar, j-bar, the rotational and vibrational time scales are so far apart that the ro-vibrational motion gets decoupled and the revival dynamics depends essentially on one time scale. For γ∼ν-bar, j-bar, on the other hand, the evolution of the wave packet depends crucially on both the rotational and vibrational time scales of revival. In the latter case, an interesting rotational-vibrational fractional revival is predicted and explained

  3. The vibrational dynamics of carbon monoxide in a confined space-CO in zeolites

    Czech Academy of Sciences Publication Activity Database

    Nachtigallová, Dana; Bludský, Ota; Areán, C. O.; Bulánek, R.; Nachtigall, Petr

    2006-01-01

    Roč. 8, č. 42 (2006), s. 4849-4852 ISSN 1463-9076 R&D Projects: GA MŠk(CZ) LC512; GA ČR(CZ) GA203/06/0324 Institutional research plan: CEZ:AV0Z40550506 Keywords : vibrational dynamics * IR spectroscopy * modeling Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.892, year: 2006

  4. Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Ji, Pengfei; Zhang, Yuwen, E-mail: zhangyu@missouri.edu [Department of Mechanical and Aerospace Engineering, University of Missouri, Columbia, Missouri 65211 (United States); Yang, Mo [College of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai 200093 (China)

    2013-12-21

    The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.

  5. Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study

    International Nuclear Information System (INIS)

    Ji, Pengfei; Zhang, Yuwen; Yang, Mo

    2013-01-01

    The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective

  6. Structural, dynamic, and vibrational properties during heat transfer in Si/Ge superlattices: A Car-Parrinello molecular dynamics study

    Science.gov (United States)

    Ji, Pengfei; Zhang, Yuwen; Yang, Mo

    2013-12-01

    The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.

  7. Effects of ambient vibrations on heritage buildings: overview and wireless dynamic monitoring application

    International Nuclear Information System (INIS)

    Monti, G.; Quaranta, G.; Fumagalli, F.; Marano, G.C.; Rea, R.; Nazzaro, B.

    2015-01-01

    Growing awareness of the negative effects due to ambient vibrations caused by transportations infrastructures in Historical centres is attributable to the high vulnerability of heritage buildings as a consequence of deterioration phenomena and damages that reduced the structural capacity of such valuable constructions over the past centuries. As the mobility demand increases, several cities hosting heritage buildings are subjected to raising traffic loadings, so that constructions of new infrastructures is often required. Hence, assessing the effects of short-term vibrations due to construction activities or the consequences of the long-term vibrations caused by traffic is very important for the preservation of cultural heritage. An operative approach for evaluating the effects of ambient vibrations based on experimental measurements is a useful tool when a new infrastructure is being built, and can support strategic decisions for the elaboration of transportation plans at the urban level. Therefore, an overview is here presented of existing studies, guidelines and codes that provide pertinent information on this topic. Of special importance is the analysis of existing proposed thresholds, i.e. limit values that, if compiled with, damage due to ambient vibrations is not likely to occur. On the basis of such overview, the selection of threshold values for the Flavian Amphitheater is discussed, along with current efforts towards a wireless dynamic monitoring of its dynamic response.

  8. The dynamic characteristics of harvesting energy from mechanical vibration via piezoelectric conversion

    International Nuclear Information System (INIS)

    Fan Kang-Qi; Ming Zheng-Feng; Xu Chun-Hui; Chao Feng-Bo

    2013-01-01

    As an alternative power solution for low-power devices, harvesting energy from the ambient mechanical vibration has received increasing research interest in recent years. In this paper we study the transient dynamic characteristics of a piezoelectric energy harvesting system including a piezoelectric energy harvester, a bridge rectifier, and a storage capacitor. To accomplish this, this energy harvesting system is modeled, and the charging process of the storage capacitor is investigated by employing the in-phase assumption. The results indicate that the charging voltage across the storage capacitor and the gathered power increase gradually as the charging process proceeds, whereas the charging rate slows down over time as the charging voltage approaches to the peak value of the piezoelectric voltage across the piezoelectric materials. In addition, due to the added electrical damping and the change of the system natural frequency when the charging process is initiated, a sudden drop in the vibration amplitude is observed, which in turn affects the charging rate. However, the vibration amplitude begins to increase as the charging process continues, which is caused by the decrease in the electrical damping (i.e., the decrease in the energy removed from the mechanical vibration). This electromechanical coupling characteristic is also revealed by the variation of the vibration amplitude with the charging voltage. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)

  9. Dynamical Behavior of a Pseudoelastic Vibration Absorber Using Shape Memory Alloys

    Directory of Open Access Journals (Sweden)

    Hugo De S. Oliveira

    2017-01-01

    Full Text Available The tuned vibration absorber (TVA provides vibration reduction of a primary system subjected to external excitation. The idea is to increase the number of system degrees of freedom connecting a secondary system to the primary system. This procedure promotes vibration reduction at its design forcing frequency but two new resonance peaks appear introducing critical behaviors that must be avoided. The use of shape memory alloys (SMAs can improve the performance of the classical TVA establishing an adaptive TVA (ATVA. This paper deals with the nonlinear dynamics of a passive pseudoelastic tuned vibration absorber with an SMA element. In this regard, a single degree of freedom elastic oscillator is used to represent the primary system, while an extra oscillator with an SMA element represents the secondary system. Temperature dependent behavior of the system allows one to change the system response avoiding undesirable responses. Nevertheless, hysteretic behavior introduces complex characteristics to the system dynamics. The influence of the hysteretic behavior due to stress-induced phase transformation is investigated. The ATVA performance is evaluated by analyzing primary system maximum vibration amplitudes for different forcing amplitudes and frequencies. Numerical simulations establish comparisons of the ATVA results with those obtained from the classical TVA. A parametric study is developed showing the best performance conditions and this information can be useful for design purposes.

  10. Dynamic modeling and adaptive vibration suppression of a high-speed macro-micro manipulator

    Science.gov (United States)

    Yang, Yi-ling; Wei, Yan-ding; Lou, Jun-qiang; Fu, Lei; Fang, Sheng; Chen, Te-huan

    2018-05-01

    This paper presents a dynamic modeling and microscopic vibration suppression for a flexible macro-micro manipulator dedicated to high-speed operation. The manipulator system mainly consists of a macro motion stage and a flexible micromanipulator bonded with one macro-fiber-composite actuator. Based on Hamilton's principle and the Bouc-Wen hysteresis equation, the nonlinear dynamic model is obtained. Then, a hybrid control scheme is proposed to simultaneously suppress the elastic vibration during and after the motor motion. In particular, the hybrid control strategy is composed of a trajectory planning approach and an adaptive variable structure control. Moreover, two optimization indices regarding the comprehensive torques and synthesized vibrations are designed, and the optimal trajectories are acquired using a genetic algorithm. Furthermore, a nonlinear fuzzy regulator is used to adjust the switching gain in the variable structure control. Thus, a fuzzy variable structure control with nonlinear adaptive control law is achieved. A series of experiments are performed to verify the effectiveness and feasibility of the established system model and hybrid control strategy. The excited vibration during the motor motion and the residual vibration after the motor motion are decreased. Meanwhile, the settling time is shortened. Both the manipulation stability and operation efficiency of the manipulator are improved by the proposed hybrid strategy.

  11. Dynamic analysis to establish normal shock and vibration of radioactive material shipping packages

    International Nuclear Information System (INIS)

    Fields, S.R.

    1980-01-01

    A computer model, CARDS (Cask-Railcar Dynamic Simulator) was developed to provide input data for a broad range of radioactive material package-tiedown structural assessments. CARDS simulates the dynamic behavior of shipping packages and their transporters during normal transport conditions. The model will be used to identify parameters which significantly affect the normal shock and vibration environments which, in turn, provide the basis for determining the forces transmitted to the packages

  12. Theory of a quantum anharmonic oscillator

    International Nuclear Information System (INIS)

    Carusotto, S.

    1988-01-01

    The time evolution of a quantum single-quartic anharmonic oscillator is considered. The study is carried on in operational form by use of the raising and lowering operators of the oscillator. The equation of motion is solved by application of a new integration method based on iteration techniques, and the rigorous solutions that describe the time development of the displacement and momentum operators of the oscillator are obtained. These operators are presented as a Laplace transform and a subsequent inverse Laplace transform of suitable functionals. Finally, the results are employed to describe the time evolution of a quasiclassical anharmonic oscillator

  13. Kinks in systems with cubic and quartic anharmonicity

    International Nuclear Information System (INIS)

    Kashcheev, V.N.

    1988-01-01

    For a classical system of interacting particles with on-site cubic or quartic anharmonicity explicit analytic solutions of the d'Alembert equation are obtained in the form of kinks in the presence of dissipation (viscous or Rayleigh) and a constant force. These kinks will be asymptotically stable in the case of quartic anharmonicity and unstable in the case cubic anharmonicity

  14. Dynamic vibrations in wind energy systems: Application to vertical axis wind turbine

    Science.gov (United States)

    Mabrouk, Imen Bel; El Hami, Abdelkhalak; Walha, Lassâad; Zghal, Bacem; Haddar, Mohamed

    2017-02-01

    Dynamic analysis of Darrieus turbine bevel spur gear subjected to transient aerodynamic loads is carried out in the present study. The aerodynamic torque is obtained by solving the two dimensional unsteady incompressible Navies Stocks equation with the k-ω shear stress transport turbulence model. The results are presented for several values of tip speed ratio. The two-dimensional Computational Fluid Dynamics model is validated with experimental results. The optimum tip speed ratio is achieved, giving the best overall performance. In this study, we developed a lamped mass dynamic model with 14 degrees of freedom. This model is excited by external and internal issues sources. The main factors of these excitations are the periodic fluctuations of the gear meshes' stiffness and the unsteady aerodynamic torque oscillations. The vibration responses are obtained in time and frequency domains. The originality of our work is the correlation between the complexity of the aerodynamic phenomenon and the non-stationary dynamics vibration of the mechanical gearing system. The effect of the rotational speed on the dynamic behavior of the Darrieus turbine is also discussed. The present study shows that the variation of rotor rotational speed directly affects the torque production. However, there is a small change in the dynamic vibration of the studied gearing system.

  15. Bandshapes in vibrational spectroscopy

    International Nuclear Information System (INIS)

    Dijkman, F.G.

    1978-01-01

    A detailed account is given of the development of modern bandshape theories since 1965. An investigation into the relative contributions of statistical irreversible relaxation processes is described, for a series of molecules in which gradually the length of one molecular axis is increased. An investigation into the theoretical and experimental investigation of the broadening brought about by the effect of fluctuating intermolecular potentials on the vibrational frequency is also described. The effect of an intermolecular perturbative potential on anharmonic and Morse oscillators is discussed and the results are presented of a computation on the broadening of the vibrational band of some diatomic molecules in a rigid lattice type solvent. The broadening of the OH-stretching vibration in a number of aliphatic alcohols, the vibrational bandshapes of the acetylenic C-H stretching vibration and of the symmetric methyl stretching vibration are investigated. (Auth./ C.F.)

  16. Relaxation Dynamics of a Granular Pile on a Vertically Vibrating Plate

    Science.gov (United States)

    Tsuji, Daisuke; Otsuki, Michio; Katsuragi, Hiroaki

    2018-03-01

    Nonlinear relaxation dynamics of a vertically vibrated granular pile is experimentally studied. In the experiment, the flux and slope on the relaxing pile are measured by using a high-speed laser profiler. The relation of these quantities can be modeled by the nonlinear transport law assuming the uniform vibrofluidization of an entire pile. The fitting parameter in this model is only the relaxation efficiency, which characterizes the energy conversion rate from vertical vibration into horizontal transport. We demonstrate that this value is a constant independent of experimental conditions. The actual relaxation is successfully reproduced by the continuity equation with the proposed model. Finally, its specific applicability toward an astrophysical phenomenon is shown.

  17. Exploring of PST-TBPM in Monitoring Bridge Dynamic Deflection in Vibration

    Science.gov (United States)

    Zhang, Guojian; Liu, Shengzhen; Zhao, Tonglong; Yu, Chengxin

    2018-01-01

    This study adopts digital photography to monitor bridge dynamic deflection in vibration. Digital photography used in this study is based on PST-TBPM (photographing scale transformation-time baseline parallax method). Firstly, a digital camera is used to monitor the bridge in static as a zero image. Then, the digital camera is used to monitor the bridge in vibration every three seconds as the successive images. Based on the reference system, PST-TBPM is used to calculate the images to obtain the bridge dynamic deflection in vibration. Results show that the average measurement accuracies are 0.615 pixels and 0.79 pixels in X and Z direction. The maximal deflection of the bridge is 7.14 pixels. PST-TBPM is valid in solving the problem-the photographing direction not perpendicular to the bridge. Digital photography used in this study can assess the bridge health through monitoring the bridge dynamic deflection in vibration. The deformation trend curves depicted over time also can warn the possible dangers.

  18. Random Vibration and Dynamic Analysis of a Planetary Gear Train in a Wind Turbine

    Directory of Open Access Journals (Sweden)

    Jianming Yang

    2016-01-01

    Full Text Available Premature failure of gearboxes is a big challenge facing the wind power industry. It highly depends on fully understanding the embedded dynamics to solve this problem. To this end, this paper investigates the random vibration and dynamics of planetary gear trains (PGTs in wind turbines under the excitation of wind turbulence. The turbulence is represented by the Von Karmon spectrum and implemented by passing white noise through a 2nd-order shaping filter. Then, extra equations are formed and added to the original governing equations of motion. With this augmented equation set, a recursive numerical algorithm based on stochastic Newmark scheme is applied to solve for the statistics of the responses starting from initial conditions. After simulation, the variances of the vibration responses and the dynamic meshing forces at gear meshes are obtained.

  19. Molecular rotation-vibration dynamics of low-symmetric hydrate crystal in the terahertz region.

    Science.gov (United States)

    Fu, Xiaojian; Wu, Hongya; Xi, Xiaoqing; Zhou, Ji

    2014-01-16

    The rotational and vibrational dynamics of molecules in copper sulfate pentahydrate crystal are investigated with terahertz dielectric spectra. It is shown that the relaxation-like dielectric dispersion in the low frequency region is related to the reorientation of water molecules under the driving of terahertz electric field, whereas the resonant dispersion can be ascribed to lattice vibration. It is also found that, due to the hydrogen-bond effect, the vibrational mode at about 1.83 THz along [-111] direction softens with decreasing temperature, that is, the crystal expands in this direction when cooled. On the contrary, the mode hardens in the direction perpendicular to [-111] during the cooling process. This contributes to the further understanding of the molecular structure and bonding features of hydrate crystals.

  20. Scattering of Neutrons by an Anharmonic Crystal

    Energy Technology Data Exchange (ETDEWEB)

    Hoegberg, T; Bohlin, L; Ebbsjoe, I

    1967-04-15

    Numerical calculations have been performed for the anharmonic effects in neutron scattering. The phonon frequency widths and shifts have been calculated as a function of neutron frequency at different wave numbers and temperatures for a potential with central symmetry and for a face-centered cubic lattice.

  1. Heat transport in an anharmonic crystal

    Science.gov (United States)

    Acharya, Shiladitya; Mukherjee, Krishnendu

    2018-04-01

    We study transport of heat in an ordered, anharmonic crystal in the form of slab geometry in three dimensions. Apart from attaching baths of Langevin type to two extreme surfaces, we also attach baths of same type to the intermediate surfaces of the slab. Since the crystal is uninsulated, it exchanges energy with the intermediate heat baths. We find that both Fourier’s law of heat conduction and the Newton’s law of cooling hold to leading order in anharmonic coupling. The leading behavior of the temperature profile is exponentially falling from high to low temperature surface of the slab. As the anharmonicity increases, profiles fall more below the harmonic one in the log plot. In the thermodynamic limit thermal conductivity remains independent of the environment temperature and its leading order anharmonic contribution is linearly proportional to the temperature change between the two extreme surfaces of the slab. A fast crossover from one-dimensional (1D) to three-dimensional (3D) behavior of the thermal conductivity is observed in the system.

  2. Proof of Nishida's Conjecture on Anharmonic Lattices

    Science.gov (United States)

    Rink, Bob

    2006-02-01

    We prove Nishida's 1971 conjecture stating that almost all low-energetic motions of the anharmonic Fermi-Pasta-Ulam lattice with fixed endpoints are quasi-periodic. The proof is based on the formal computations of Nishida, the KAM theorem, discrete symmetry considerations and an algebraic trick that considerably simplifies earlier results.

  3. Comparative study of quantum anharmonic potentials

    International Nuclear Information System (INIS)

    Amore, Paolo; Aranda, Alfredo; De Pace, Arturo; Lopez, Jorge A.

    2004-01-01

    We perform a study of various anharmonic potentials using a recently developed method. We calculate both the wave functions and the energy eigenvalues for the ground and first excited states of the quartic, sextic and octic potentials with high precision, comparing the results with other techniques available in the literature

  4. Exciton–vibrational coupling in the dynamics and spectroscopy of Frenkel excitons in molecular aggregates

    International Nuclear Information System (INIS)

    Schröter, M.; Ivanov, S.D.; Schulze, J.; Polyutov, S.P.; Yan, Y.; Pullerits, T.; Kühn, O.

    2015-01-01

    The influence of exciton–vibrational coupling on the optical and transport properties of molecular aggregates is an old problem that gained renewed interest in recent years. On the experimental side, various nonlinear spectroscopic techniques gave insight into the dynamics of systems as complex as photosynthetic antennae. Striking evidence was gathered that in these protein–pigment complexes quantum coherence is operative even at room temperature conditions. Investigations were triggered to understand the role of vibrational degrees of freedom, beyond that of a heat bath characterized by thermal fluctuations. This development was paralleled by theory, where efficient methods emerged, which could provide the proper frame to perform non-Markovian and non-perturbative simulations of exciton–vibrational dynamics and spectroscopy. This review summarizes the state of affairs of the theory of exciton–vibrational interaction in molecular aggregates and photosynthetic antenna complexes. The focus is put on the discussion of basic effects of exciton–vibrational interaction from the stationary and dynamics points of view. Here, the molecular dimer plays a prominent role as it permits a systematic investigation of absorption and emission spectra by numerical diagonalization of the exciton–vibrational Hamiltonian in a truncated Hilbert space. An extension to larger aggregates, having many coupled nuclear degrees of freedom, becomes possible with the Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) method for wave packet propagation. In fact it will be shown that this method allows one to approach the limit of almost continuous spectral densities, which is usually the realm of density matrix theory. Real system–bath situations are introduced for two models, which differ in the way strongly coupled nuclear coordinates are treated, as a part of the relevant system or the bath. A rather detailed exposition of the Hierarchy Equations Of Motion (HEOM

  5. Effect of Space Vehicle Structure Vibration on Control Moment Gyroscope Dynamics

    Science.gov (United States)

    Dobrinskaya, Tatiana

    2008-01-01

    Control Moment Gyroscopes (CMGs) are used for non-propulsive attitude control of satellites and space stations, including the International Space Station (ISS). CMGs could be essential for future long duration space missions due to the fact that they help to save propellant. CMGs were successfully tested on the ground for many years, and have been successfully used on satellites. However, operations have shown that the CMG service life on the ISS is significantly shorter than predicted. Since the dynamic environment of the ISS differs greatly from the nominal environment of satellites, it was important to analyze how operations specific to the station (dockings and undockings, huge solar array motion, crew exercising, robotic operations, etc) can affect the CMG performance. This task became even more important since the first CMG failure onboard the ISS. The CMG failure resulted in the limitation of the attitude control capabilities, more propellant consumption, and additional operational issues. Therefore, the goal of this work was to find out how the vibrations of a space vehicle structure, caused by a variety of onboard operations, can affect the CMG dynamics and performance. The equations of CMG motion were derived and analyzed for the case when the gyro foundation can vibrate in any direction. The analysis was performed for unbalanced CMG gimbals to match the CMG configuration on ISS. The analysis showed that vehicle structure vibrations can amplify and significantly change the CMG motion if the gyro gimbals are unbalanced in flight. The resonance frequencies were found. It was shown that the resonance effect depends on the magnitude of gimbal imbalance, on the direction of a structure vibration, and on gimbal bearing friction. Computer modeling results of CMG dynamics affected by the external vibration are presented. The results can explain some of the CMG vibration telemetry observed on ISS. This work shows that balancing the CMG gimbals decreases the effect

  6. Dynamic determination of modulus of elasticity of full-size wood composite panels using a vibration method

    Science.gov (United States)

    Cheng Guan; Houjiang Zhang; Lujing Zhou; Xiping Wang

    2015-01-01

    A vibration testing method based on free vibration theory in a ‘‘free–free” support condition was investigated for evaluating the modulus of elasticity (MOE) of full-size wood composite panels (WCPs). Vibration experiments were conducted on three types of WCPs (medium density fibreboard, particleboard, and plywood) to determine the dynamic MOE of the panels. Static...

  7. Nodeless vibrational amplitudes and quantum nonadiabatic dynamics in the nested funnel for a pseudo Jahn-Teller molecule or homodimer

    Science.gov (United States)

    Peters, William K.; Tiwari, Vivek; Jonas, David M.

    2017-11-01

    The nonadiabatic states and dynamics are investigated for a linear vibronic coupling Hamiltonian with a static electronic splitting and weak off-diagonal Jahn-Teller coupling through a single vibration with a vibrational-electronic resonance. With a transformation of the electronic basis, this Hamiltonian is also applicable to the anti-correlated vibration in a symmetric homodimer with marginally strong constant off-diagonal coupling, where the non-adiabatic states and dynamics model electronic excitation energy transfer or self-exchange electron transfer. For parameters modeling a free-base naphthalocyanine, the nonadiabatic couplings are deeply quantum mechanical and depend on wavepacket width; scalar couplings are as important as the derivative couplings that are usually interpreted to depend on vibrational velocity in semiclassical curve crossing or surface hopping theories. A colored visualization scheme that fully characterizes the non-adiabatic states using the exact factorization is developed. The nonadiabatic states in this nested funnel have nodeless vibrational factors with strongly avoided zeroes in their vibrational probability densities. Vibronic dynamics are visualized through the vibrational coordinate dependent density of the time-dependent dipole moment in free induction decay. Vibrational motion is amplified by the nonadiabatic couplings, with asymmetric and anisotropic motions that depend upon the excitation polarization in the molecular frame and can be reversed by a change in polarization. This generates a vibrational quantum beat anisotropy in excess of 2/5. The amplitude of vibrational motion can be larger than that on the uncoupled potentials, and the electronic population transfer is maximized within one vibrational period. Most of these dynamics are missed by the adiabatic approximation, and some electronic and vibrational motions are completely suppressed by the Condon approximation of a coordinate-independent transition dipole between

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

    Science.gov (United States)

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

    2016-05-05

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

  9. Incorporating Vibration Test Results for the Advanced Stirling Convertor into the System Dynamic Model

    Science.gov (United States)

    Meer, David W.; Lewandowski, Edward J.

    2010-01-01

    The U.S. Department of Energy (DOE), Lockheed Martin Corporation (LM), and NASA Glenn Research Center (GRC) have been developing the Advanced Stirling Radioisotope Generator (ASRG) for use as a power system for space science missions. As part of the extended operation testing of this power system, the Advanced Stirling Convertors (ASC) at NASA GRC undergo a vibration test sequence intended to simulate the vibration history that an ASC would experience when used in an ASRG for a space mission. During these tests, a data system collects several performance-related parameters from the convertor under test for health monitoring and analysis. Recently, an additional sensor recorded the slip table position during vibration testing to qualification level. The System Dynamic Model (SDM) integrates Stirling cycle thermodynamics, heat flow, mechanical mass, spring, damper systems, and electrical characteristics of the linear alternator and controller. This Paper presents a comparison of the performance of the ASC when exposed to vibration to that predicted by the SDM when exposed to the same vibration.

  10. Chaotic Dynamics-Based Analysis of Broadband Piezoelectric Vibration Energy Harvesting Enhanced by Using Nonlinearity

    Directory of Open Access Journals (Sweden)

    Zhongsheng Chen

    2016-01-01

    Full Text Available Nonlinear magnetic forces are always used to enlarge resonant bandwidth of vibration energy harvesting systems with piezoelectric cantilever beams. However, how to determine properly the distance between two magnets is one of the key engineering problems. In this paper, the Melnikov theory is introduced to overcome it. Firstly, the Melnikov state-space model of the nonlinear piezoelectric vibration energy harvesting (PVEH system is built. Based on it, chaotic dynamics mechanisms of achieving broadband PVEH by nonlinearity are exposed by potential function of the unperturbed nonlinear PVEH system. Then the corresponding Melnikov function of the nonlinear PVEH system is defined, based on which two Melnikov necessary conditions of determining the distance are obtained. Finally, numerical simulations are done to testify the theoretic results. The results demonstrate that the distance is closely related to the excitation amplitude and frequency once geometric and material parameters are fixed. Under a single-frequency excitation, the nonlinear PVEH system can generate a periodic vibration around a stable point, a large-amplitude vibration around two stable points, or a chaotic vibration. The proposed method is very valuable for optimally designing and utilizing nonlinear broadband PVEH devices in engineering applications.

  11. Dynamic characteristics of heterogeneous media in vibrational and wave processes

    International Nuclear Information System (INIS)

    Fedotovskij, V.S.; Sinyavskij, V.F.; Terenik, L.V.; Spirov, V.S.; Kokorev, B.V.

    1986-01-01

    The complex mechanic systems involving a great quantity of the same type elements, in particular, the rod systems flowed around by the one- or two-phase flow are considered as the two- or three-phase heterogeneous media with certain effective properties. Some recommendations for calculating effective properties and determining those on a base of the dynamic characteristics of various heterogeneous systems are given. (author)

  12. Application of ESPI techniques for the study of dynamic vibrations

    Science.gov (United States)

    Krupka, Rene

    2004-06-01

    Full field optical measurement techniques have already entered into various fields of industrial applications covering static as well as dynamic phenomena. The electronic speckle pattern interferometry (ESPI) allows the non contact, sensitive and three dimensional measurement of displacements in the sub micron range of objects with dimensions from mm2 to m2. For dynamic and transient phenomena, the use of pulsed laser have already been reported for various applications and successfully proven for the determination of the structural response of different components. In this paper we would like to present recent developments in the field of pulsed ESPI applications where emphasis is put onto the full field measurement result. The use of a completely computer controlled system allows easy access to mode shape characterization, deformation measurements and the characterization of transient events like shock wave propagation. Recent developments of the 3D-PulseESPI technique led to a very compact and complete system with improved characteristics regarding robustness and operation. The integrated design of the illumination laser and sensors for image acquisition allows easy aiming and adjustments with respect to the object of inspection. The laser is completely computer controlled which is advantageously used in a completely automatic brake squeal inspection system, which captures the squealing signal, automatically fires the laser and provides the complete deformation map of the component under test. Examples of recent applications in the field of dynamic structure response, with an emphasis in the field of automotive applications are given.

  13. Space robots with flexible appendages: Dynamic modeling, coupling measurement, and vibration suppression

    Science.gov (United States)

    Meng, Deshan; Wang, Xueqian; Xu, Wenfu; Liang, Bin

    2017-05-01

    For a space robot with flexible appendages, vibrations of flexible structure can be easily excited during both orbit and/or attitude maneuvers of the base and the operation of the manipulators. Hence, the pose (position and attitude) of the manipulator's end-effector will greatly deviate from the desired values, and furthermore, the motion of the manipulator will trigger and exacerbate vibrations of flexible appendages. Given lack of the atmospheric damping in orbit, the vibrations will last for quite a while and cause the on-orbital tasks to fail. We derived the rigid-flexible coupling dynamics of a space robot system with flexible appendages and established a coupling model between the flexible base and the space manipulator. A specific index was defined to measure the coupling degree between the flexible motion of the appendages and the rigid motion of the end-effector. Then, we analyzed the dynamic coupling for different conditions, such as modal displacements, joint angles (manipulator configuration), and mass properties. Moreover, the coupling map was adopted and drawn to represent the coupling motion. Based on this map, a trajectory planning method was addressed to suppress structure vibration. Finally, simulation studies of typical cases were performed, which verified the proposed models and method. This work provides a theoretic basis for the system design, performance evaluation, trajectory planning, and control of such space robots.

  14. Measurement of dynamic interaction between a vibrating fuel element and its support

    Energy Technology Data Exchange (ETDEWEB)

    Fisher, N.J.; Tromp, J.H.; Smith, B.A.W. [Atomic Energy of Canada Limited, Chalk River, Ontario (Canada). Chalk River Labs.

    1996-12-01

    Flow-induced vibration of CANDU{reg_sign} fuel can result in fretting damage of the fuel and its support. A WOrk-Rate Measuring Station (WORMS) was developed to measure the relative motion and contact forces between a vibrating fuel element and its support. The fixture consists of a small piece of support structure mounted on a micrometer stage. This arrangement permits position of the support relative to the fuel element to be controlled to within {+-} {micro}m. A piezoelectric triaxial load washer is positioned between the support and micrometer stage to measure contact forces, and a pair of miniature eddy-current displacement probes are mounted on the stage to measure fuel element-to-support relative motion. WORMS has been utilized to measure dynamic contact forces, relative displacements and work-rates between a vibrating fuel element and its support. For these tests, the fuel element was excited with broadband random force excitation to simulate flow-induced vibration due to axial flow. The relationship between fuel element-to-support gap or preload (i.e., interference or negative gap) and dynamic interaction (i.e., relative motion, contact forces and work-rates) was derived. These measurements confirmed numerical simulations of in-reactor interaction predicted earlier using the VIBIC code.

  15. A combined dynamic analysis method for geometrically nonlinear vibration isolators with elastic rings

    Science.gov (United States)

    Hu, Zhan; Zheng, Gangtie

    2016-08-01

    A combined analysis method is developed in the present paper for studying the dynamic properties of a type of geometrically nonlinear vibration isolator, which is composed of push-pull configuration rings. This method combines the geometrically nonlinear theory of curved beams and the Harmonic Balance Method to overcome the difficulty in calculating the vibration and vibration transmissibility under large deformations of the ring structure. Using the proposed method, nonlinear dynamic behaviors of this isolator, such as the lock situation due to the coulomb damping and the usual jump resulting from the nonlinear stiffness, can be investigated. Numerical solutions based on the primary harmonic balance are first verified by direct integration results. Then, the whole procedure of this combined analysis method is demonstrated and validated by slowly sinusoidal sweeping experiments with different amplitudes of the base excitation. Both numerical and experimental results indicate that this type of isolator behaves as a hardening spring with increasing amplitude of the base excitation, which makes it suitable for isolating both steady-state vibrations and transient shocks.

  16. Free vibration of functionally graded beams and frameworks using the dynamic stiffness method

    Science.gov (United States)

    Banerjee, J. R.; Ananthapuvirajah, A.

    2018-05-01

    The free vibration analysis of functionally graded beams (FGBs) and frameworks containing FGBs is carried out by applying the dynamic stiffness method and deriving the elements of the dynamic stiffness matrix in explicit algebraic form. The usually adopted rule that the material properties of the FGB vary continuously through the thickness according to a power law forms the fundamental basis of the governing differential equations of motion in free vibration. The differential equations are solved in closed analytical form when the free vibratory motion is harmonic. The dynamic stiffness matrix is then formulated by relating the amplitudes of forces to those of the displacements at the two ends of the beam. Next, the explicit algebraic expressions for the dynamic stiffness elements are derived with the help of symbolic computation. Finally the Wittrick-Williams algorithm is applied as solution technique to solve the free vibration problems of FGBs with uniform cross-section, stepped FGBs and frameworks consisting of FGBs. Some numerical results are validated against published results, but in the absence of published results for frameworks containing FGBs, consistency checks on the reliability of results are performed. The paper closes with discussion of results and conclusions.

  17. Effects of quadriceps strength after static and dynamic whole-body vibration exercise.

    Science.gov (United States)

    Bush, Jill A; Blog, Gabriel L; Kang, Jie; Faigenbaum, Avery D; Ratamess, Nicholas A

    2015-05-01

    Numerous studies have shown performance benefits including whole-body vibration (WBV) as a training modality or an acute exercise protocol when used as a component of the resistance training program. Some studies have indicated that performing dynamic exercises as compared with static position exercises while exposed to WBV might be beneficial; however, evidence is lacking. Thus, the purpose of this study was to determine if an acute bout of dynamic versus static squats performed during WBV results in increase in quadriceps force production by means of dynamic isokinetic knee extension and flexion exercise. Nonresistance-trained healthy young men and women (N = 21) of 18-25 years participated in 4 protocols with 2-week rest in-between. Protocol 1 consisted of 5 sets of 10 dynamic squats without vibration; Protocol 2: 5 sets of 30-second static squats without vibration; Protocol 3: 5 sets of 10 dynamic squats with 30-Hz WBV for a total of 2.5 minutes; and Protocol 4: 5 sets of 30-second static squats with 30-Hz WBV for a total of 2.5 minutes. Prestrength tests (1 set of 4 repetitions at 100° · s(-1) for the knee extension exercise) was performed within 5 minutes of starting each protocol, and poststrength testing was performed within 1 minute of completing each protocol. Strength outcomes were analyzed by repeated measures analysis of variance with a significance level set at p ≤ 0.05. A significant decrease in strength was observed after dynamic and static squats without WBV (p = 0.002); an increase in strength after dynamic squats with WBV (p = 0.003); and a decrease in strength after static squats with WBV (p = 0.003). The inclusion of WBV to dynamic resistance exercise can be an added modality to increase strength. Whole-body vibration can have varied effects in altering muscle strength in untrained individuals according to the type of resistance training performed. As a dynamic squat with WBV seems to immediately potentiate neuromuscular functioning, the

  18. Nonlinear normal vibration modes in the dynamics of nonlinear elastic systems

    International Nuclear Information System (INIS)

    Mikhlin, Yu V; Perepelkin, N V; Klimenko, A A; Harutyunyan, E

    2012-01-01

    Nonlinear normal modes (NNMs) are a generalization of the linear normal vibrations. By the Kauderer-Rosenberg concept in the regime of the NNM all position coordinates are single-values functions of some selected position coordinate. By the Shaw-Pierre concept, the NNM is such a regime when all generalized coordinates and velocities are univalent functions of a couple of dominant (active) phase variables. The NNMs approach is used in some applied problems. In particular, the Kauderer-Rosenberg NNMs are analyzed in the dynamics of some pendulum systems. The NNMs of forced vibrations are investigated in a rotor system with an isotropic-elastic shaft. A combination of the Shaw-Pierre NNMs and the Rauscher method is used to construct the forced NNMs and the frequency responses in the rotor dynamics.

  19. Torsional vibration of crankshaft in an engine propeller nonlinear dynamical system

    Science.gov (United States)

    Zhang, X.; Yu, S. D.

    2009-01-01

    Theoretical and experimental studies on torsional vibration of an aircraft engine-propeller system are presented in this paper. Two system models—a rigid body model and a flexible body model, are developed for predicting torsional vibrations of the crankshaft under different engine powers and propeller pitch settings. In the flexible body model, the distributed torsional flexibility and mass moment of inertia of the crankshaft are considered using the finite element method. The nonlinear autonomous equations of motion for the engine-propeller dynamical system are established using the augmented Lagrange equations, and solved using the Runge-Kutta method after a degrees of freedom reduction scheme is applied. Experiments are carried out on a three-cylinder four-stroke engine. Both theoretical and experimental studies reveal that the crankshaft flexibility has significant influence on the system dynamical behavior.

  20. Bonding and vibrational dynamics of a large π-conjugated molecule on a metal surface

    International Nuclear Information System (INIS)

    Temirov, R; Soubatch, S; Lassise, A; Tautz, F S

    2008-01-01

    The interplay between the substrate bonding of a large π-conjugated semiconductor molecule and the dynamical properties of the metal-organic interface is studied, employing the prototypical PTCDA/Ag(111) monolayer as an example. Both the coupling of molecular vibrations to the electron-hole-pair continuum of the metal surface and the inelastic scattering of tunnelling electrons by the molecular vibrations on their passage through the molecule are considered. The results of both types of experiment are consistent with the findings of measurements which probe the geometric and electronic structure of the adsorbate-substrate complex directly; generally speaking, they can be understood in the framework of standard theories for the electron-vibron coupling. While the experiments reported here in fact provide additional qualitative insights into the substrate bonding of our π-conjugated model molecule, their detailed quantitative understanding would require a full calculation of the dynamical interface properties, which is currently not available

  1. Demonstration of non-collocated vibration control of a flexible manipulator using electrical dynamic absorbers

    International Nuclear Information System (INIS)

    Kim, Sang-Myeong; Kim, Heungseob; Boo, Kwangsuck; Brennan, Michael J

    2013-01-01

    This paper describes an experimental study into the vibration control of a servo system comprising a servo motor and a flexible manipulator. Two modes of the system are controlled by using the servo motor and an accelerometer attached to the tip of the flexible manipulator. The control system is thus non-collocated. It consists of two electrical dynamic absorbers, each of which consists of a modal filter and, in case of an out-of-phase mode, a phase inverter. The experimental results show that each absorber acts as a mechanical dynamic vibration absorber attached to each mode and significantly reduces the settling time for the system response to a step input. (technical note)

  2. Magnetic suspension motorized spindle-cutting system dynamics analysis and vibration control review

    Directory of Open Access Journals (Sweden)

    Xiaoli QIAO

    2016-10-01

    Full Text Available The performance of high-speed spindle directly determines the development of high-end machine tools. The cutting system's dynamic characteristics and vibration control effect are inseparable with the performance of the spindle,which influence each other, synergistic effect together the cutting efficiency, the surface quality of the workpiece and tool life in machining process. So, the review status on magnetic suspension motorized spindle, magnetic suspension bearing-flexible rotor system dynamics modeling theory and status of active control technology of flexible magnetic suspension motorized spindle rotor vibration are studied, and the problems which present in the magnetic suspension flexible motorized spindle rotor systems are refined, and the development trend of magnetic levitation motorized spindle and the application prospect is forecasted.

  3. Vibration detection with 100 Hz GPS PVAT during a dynamic flight

    Science.gov (United States)

    Bischof, Christian; Schön, Steffen

    2017-06-01

    This investigation gives insights into real 100 Hz GPS velocity and acceleration estimates from a position, velocity, acceleration and time (PVAT) extended Kalman filter (EKF) during a highly dynamic flight trial with a Dornier Do 128-6 aircraft. We investigated the accelerations during take-off, landing and wing shaking manoeuvres in order to compare the vibration behaviour of the given aircraft determined by means of GPS against an onboard IMU. We found that 100 Hz GPS acceleration is useful for characterising vibrations and giving valuable insights during highly dynamic flights. Potential latency of 0.12 s and amplitude misestimation of up to 80% w.r.t. the reference amplitude occur that should be determined beforehand in order to correctly interpret the results.

  4. OH vibrational activation and decay dynamics of CH4-OH entrance channel complexes

    International Nuclear Information System (INIS)

    Wheeler, Martyn D.; Tsiouris, Maria; Lester, Marsha I.; Lendvay, Gyoergy

    2000-01-01

    Infrared spectroscopy has been utilized to examine the structure and vibrational decay dynamics of CH 4 -OH complexes that have been stabilized in the entrance channel to the CH 4 +OH hydrogen abstraction reaction. Rotationally resolved infrared spectra of the CH 4 -OH complexes have been obtained in the OH fundamental and overtone regions using an IR-UV (infrared-ultraviolet) double-resonance technique. Pure OH stretching bands have been identified at 3563.45(5) and 6961.98(4) cm-1 (origins), along with combination bands involving the simultaneous excitation of OH stretching and intermolecular bending motions. The infrared spectra exhibit extensive homogeneous broadening arising from the rapid decay of vibrationally activated CH 4 -OH complexes due to vibrational relaxation and/or reaction. Lifetimes of 38(5) and 25(3) ps for CH 4 -OH prepared with one and two quanta of OH excitation, respectively, have been extracted from the infrared spectra. The nascent distribution of the OH products from vibrational predissociation has been evaluated by ultraviolet probe laser-induced fluorescence measurements. The dominant inelastic decay channel involves the transfer of one quantum of OH stretch to the pentad of CH 4 vibrational states with energies near 3000 cm-1. The experimental findings are compared with full collision studies of vibrationally excited OH with CH 4 . In addition, ab initio electronic structure calculations have been carried out to elucidate the minimum energy configuration of the CH 4 -OH complex. The calculations predict a C 3v geometry with the hydrogen of OH pointing toward one of four equivalent faces of the CH 4 tetrahedron, consistent with the analysis of the experimental infrared spectra. (c) 2000 American Institute of Physics

  5. Vibrational dynamics and heat capacity of polyglycine I.

    Science.gov (United States)

    Porwal, Vikas; Misra, Radha Mohan; Tandon, Poonam; Gupta, Vishwambhar Dayal

    2004-02-01

    Earlier works on polyglycine I suffer from several infirmities, such as the dynamic methylene group being replaced by a mass unit and the use of poorly resolved inelastic neutron spectra, which have resulted in wrong assignments and imprecise profile of dispersion curves. In addition, the density-of-states and heat capacity variation as a function of temperature are being reported for the first time. The heat capacity is in good agreement with the measurements reported earlier by Roles and Wunderlich within a certain range (230-350 K). Deviations set in beyond this could be due to the presence of two crystalline states (I and II) in the sample used for the heat capacity measurements.

  6. Static and dynamic stability of pneumatic vibration isolators and systems of isolators

    Science.gov (United States)

    Ryaboy, Vyacheslav M.

    2014-01-01

    Pneumatic vibration isolation is the most widespread effective method for creating vibration-free environments that are vital for precise experiments and manufacturing operations in optoelectronics, life sciences, microelectronics, nanotechnology and other areas. The modeling and design principles of a dual-chamber pneumatic vibration isolator, basically established a few decades ago, continue to attract attention of researchers. On the other hand, behavior of systems of such isolators was never explained in the literature in sufficient detail. This paper covers a range of questions essential for understanding the mechanics of pneumatic isolation systems from both design and application perspectives. The theory and a model of a single standalone isolator are presented in concise form necessary for subsequent analysis. Then the dynamics of a system of isolators supporting a payload is considered with main attention directed to two aspects of their behavior: first, the static stability of payloads with high positions of the center of gravity; second, dynamic stability of the feedback system formed by mechanical leveling valves. The direct method of calculating the maximum stable position of the center of gravity is presented and illustrated by three-dimensional stability domains; analytic formulas are given that delineate these domains. A numerical method for feedback stability analysis of self-leveling valve systems is given, and the results are compared with the analytical estimates for a single isolator. The relation between the static and dynamic phenomena is discussed.

  7. Dynamics Analysis and Experiment of Vibrating Screen for Asphalt Mixing Equipment

    Directory of Open Access Journals (Sweden)

    He ZHAO-XIA

    2014-04-01

    Full Text Available A dynamics model of vibration screen for asphalt mixing equipment is established in order to investigate the working performance of the system, which combines the lumped parameter method and substructure method in this paper. In order to acquire accurate results, the spring support stiffness, bearing stiffness and torsional stiffness of connecting link are considered in this model. The mass and stiffness matrixes of link are transformed to the master nodes according to the substructure method. Then the part is combined with the whole dynamics model by support points. Furthermore, the differential equations of motion are given by the Newton Second Law, and it is solved by Newmark time integration method. The centroid trajectory of vibrating screen is computed. At the same time, the reaction force of support springs and bearings are also acquired. And the strength of the product can meet the requirements of design by simulations. A vibration experiment is executed in factory, and the dynamics model is validated by comparing the results.

  8. Two-Dimensional Infrared Study of Vibrational Coupling between Azide and Nitrile Reporters in a RNA Nucleoside.

    Science.gov (United States)

    Schmitz, Andrew J; Hogle, David G; Gai, Xin Sonia; Fenlon, Edward E; Brewer, Scott H; Tucker, Matthew J

    2016-09-08

    The vibrations in the azide, N3, asymmetric stretching region and nitrile, CN, symmetric stretching region of 2'-azido-5-cyano-2'-deoxyuridine (N3CNdU) are examined by two-dimensional infrared (2D IR) spectroscopy. At earlier waiting times, the 2D IR spectrum shows the presence of both vibrational transitions along the diagonal and off-diagonal cross peaks indicating vibrational coupling. The coupling strength is determined from the off-diagonal anharmonicity to be 66 cm(-1) for the intramolecular distance of ∼7.9 Å, based on a structural map generated for this model system. In addition, the frequency-frequency correlation decay is detected, monitoring the solvent dynamics around each individual probe position. Overall, these vibrational reporters can be utilized in tandem to simultaneously track global structural information and fast structural fluctuations.

  9. Dynamic interaction of monowheel inclined vehicle-vibration platform coupled system with quadratic and cubic nonlinearities

    Science.gov (United States)

    Zhou, Shihua; Song, Guiqiu; Sun, Maojun; Ren, Zhaohui; Wen, Bangchun

    2018-01-01

    In order to analyze the nonlinear dynamics and stability of a novel design for the monowheel inclined vehicle-vibration platform coupled system (MIV-VPCS) with intermediate nonlinearity support subjected to a harmonic excitation, a multi-degree of freedom lumped parameter dynamic model taking into account the dynamic interaction of the MIV-VPCS with quadratic and cubic nonlinearities is presented. The dynamical equations of the coupled system are derived by applying the displacement relationship, interaction force relationship at the contact position and Lagrange's equation, which are further discretized into a set of nonlinear ordinary differential equations with coupled terms by Galerkin's truncation. Based on the mathematical model, the coupled multi-body nonlinear dynamics of the vibration system is investigated by numerical method, and the parameters influences of excitation amplitude, mass ratio and inclined angle on the dynamic characteristics are precisely analyzed and discussed by bifurcation diagram, Largest Lyapunov exponent and 3-D frequency spectrum. Depending on different ranges of system parameters, the results show that the different motions and jump discontinuity appear, and the coupled system enters into chaotic behavior through different routes (period-doubling bifurcation, inverse period-doubling bifurcation, saddle-node bifurcation and Hopf bifurcation), which are strongly attributed to the dynamic interaction of the MIV-VPCS. The decreasing excitation amplitude and inclined angle could reduce the higher order bifurcations, and effectively control the complicated nonlinear dynamic behaviors under the perturbation of low rotational speed. The first bifurcation and chaotic motion occur at lower value of inclined angle, and the chaotic behavior lasts for larger intervals with higher rotational speed. The investigation results could provide a better understanding of the nonlinear dynamic behaviors for the dynamic interaction of the MIV-VPCS.

  10. Development of Approaches to Creation of Active Vibration Control System in Problems of the Dynamics for Granular Media

    Directory of Open Access Journals (Sweden)

    Khomenko Andrei P.

    2018-01-01

    Full Text Available The article deals with the development of mathematical models and evaluation criteria of the vibration field in the dynamic interactions of the elements of the vibrational technological machines for the processes of vibrational strengthening of long-length parts with help of a steel balls working medium. The study forms a theoretical understanding of the modes of motions of material particles in interaction with a vibrating surface of the working body of the vibration machine. The generalized approach to the assessment of the dynamic quality of the work of vibrating machines in multiple modes of tossing, when the period of free flight of particles is a multiple of the period of the surface oscillations of the working body, is developed in the article. For the correction of vibration field of the working body, the characteristics of dynamic interactions of granular elements of the medium are taken into account using original sensors. The sensors that can detect different particularities of interaction of the granular medium elements at different points of the working body are proposed to evaluate the deviation from a homogeneous and one-dimensional mode of vibration field. Specially developed sensors are able to register interactions between a single granule, a system of granules in filamentous structures, and multipoint interactions of the elements in a close-spaced cylindrical structure. The system of regularization of the structure of vibration fields based on the introduction of motion translation devices is proposed using the multi-point sensor locations on the working body. The article refers to analytical approaches of the theory of vibration displacements. For the experimental data assessment, the methods of statistical analysis are applied. It is shown that the peculiar features of the motion of granular medium registered by the sensors can be used to build active control systems of field vibration.

  11. Quantum anharmonic oscillator: The airy function approach

    Energy Technology Data Exchange (ETDEWEB)

    Maiz, F., E-mail: fethimaiz@gmail.com [King Khalid University, Faculty of Science, Physics Department, PO Box 9004, Abha 61413, Asseer (Saudi Arabia); University of Cartage, Nabeul Engineering Preparatory Institute, Merazka, 8000 Nabeul (Tunisia); AlFaify, S. [King Khalid University, Faculty of Science, Physics Department, PO Box 9004, Abha 61413, Asseer (Saudi Arabia)

    2014-05-15

    New and simple numerical method is being reported to solve anharmonic oscillator problems. The method is setup to approach the real potential V(x) of the anharmonic oscillator system as a piecewise linear potential u(x) and to solve the Schrödinger equation of the system using the Airy function. Then, solutions continuity conditions lead to the energy quantification condition, and consequently, the energy eigenvalues. For testing purpose, the method was applied on the sextic and octic oscillators systems. The proposed method is found to be realistic, computationally simple, and having high degrees of accuracy. In addition, it can be applied to any form of potential. The results obtained by the proposed method were seen closely agreeing with results reached by other complicated methods.

  12. Synchronisation and general dynamic symmetry of a vibrating system with two exciters rotating in opposite directions

    International Nuclear Information System (INIS)

    Chun-Yu, Zhao; Yi-Min, Zhang; Bang-Chun, Wen

    2010-01-01

    We derive the non-dimensional coupling equation of two exciters, including inertia coupling, stiffness coupling and load coupling. The concept of general dynamic symmetry is proposed to physically explain the synchronisation of the two exciters, which stems from the load coupling that produces the torque of general dynamic symmetry to force the phase difference between the two exciters close to the angle of general dynamic symmetry. The condition of implementing synchronisation is that the torque of general dynamic symmetry is greater than the asymmetric torque of the two motors. A general Lyapunov function is constructed to derive the stability condition of synchronisation that the non-dimensional inertia coupling matrix is positive definite and all its elements are positive. Numeric results show that the structure of the vibrating system can guarantee the stability of synchronisation of the two exciters, and that the greater the distances between the installation positions of the two exciters and the mass centre of the vibrating system are, the stronger the ability of general dynamic symmetry is

  13. Modeling the dynamic stiffness of cracked reinforced concrete beams under low-amplitude vibration loads

    Science.gov (United States)

    Xu, Tengfei; Castel, Arnaud

    2016-04-01

    In this paper, a model, initially developed to calculate the stiffness of cracked reinforced concrete beams under static loading, is used to assess the dynamic stiffness. The model allows calculating the average inertia of cracked beams by taking into account the effect of bending cracks (primary cracks) and steel-concrete bond damage (i.e. interfacial microcracks). Free and forced vibration experiments are used to assess the performance of the model. The respective influence of bending cracks and steel-concrete bond damage on both static and dynamic responses is analyzed. The comparison between experimental and simulated deflections confirms that the effects of both bending cracks and steel-concrete bond loss should be taken into account to assess reinforced concrete stiffness under service static loading. On the contrary, comparison of experimental and calculated dynamic responses reveals that localized steel-concrete bond damages do not influence significantly the dynamic stiffness and the fundamental frequency.

  14. Continual approach to the dynamics problems of tanks containing rod bundles or particle groups and fluid at vibrational actions

    International Nuclear Information System (INIS)

    Fedotovskii, V.S.

    1988-02-01

    The vibration of tanks with liquid and non deformed cylindrical or spherical inclusions are considered. It is shown that for calculating dynamic characteristics of such systems it is advisable to use continual approach i.e. consider-heterogeneous media formed by liquid and weighted inclusions in it as homogeneous media with effective or vibroreological properties. On the base of the problem on vibrations of the tank, containing liquid and localized inclusions, rod assemblies vibrations are considered and relationships for the added mass and resistance coefficient determining dynamic characteristics of such systems are obtained. Considered are also liquid tank vibrations containing spherical inclusions. The results obtained are used for calculating dynamic characteristics of two-phase flow pipelines at bubble and annular flow mode. The theoretical relationships are compared with available experimental data [fr

  15. Ribonuclease S dynamics measured using a nitrile label with 2D IR vibrational echo spectroscopy.

    Science.gov (United States)

    Bagchi, Sayan; Boxer, Steven G; Fayer, Michael D

    2012-04-05

    A nitrile-labeled amino acid, p-cyanophenylalanine, is introduced near the active site of the semisynthetic enzyme ribonuclease S to serve as a probe of protein dynamics and fluctuations. Ribonuclease S is the limited proteolysis product of subtilisin acting on ribonuclease A, and consists of a small fragment including amino acids 1-20, the S-peptide, and a larger fragment including residues 21-124, the S-protein. A series of two-dimensional vibrational echo experiments performed on the nitrile-labeled S-peptide and the RNase S are described. The time-dependent changes in the two-dimensional infrared vibrational echo line shapes are analyzed using the center line slope method to obtain the frequency-frequency correlation function (FFCF). The observations show that the nitrile probe in the S-peptide has dynamics that are similar to, but faster than, those of the single amino acid p-cyanophenylalanine in water. In contrast, the dynamics of the nitrile label when the peptide is bound to form ribonuclease S are dominated by homogeneous dephasing (motionally narrowed) contributions with only a small contribution from very fast inhomogeneous structural dynamics. The results provide insights into the nature of the structural dynamics of the ribonuclease S complex. The equilibrium dynamics of the nitrile labeled S-peptide and the ribonuclease S complex are also investigated by molecular dynamics simulations. The experimentally determined FFCFs are compared to the FFCFs obtained from the molecular dynamics simulations, thereby testing the capacity of simulations to determine the amplitudes and time scales of protein structural fluctuations on fast time scales under thermal equilibrium conditions.

  16. INTRODUCTION: Surface Dynamics, Phonons, Adsorbate Vibrations and Diffusion

    Science.gov (United States)

    Bruch, L. W.

    2004-07-01

    well infrared photodetectors (QWIPs) and resonant cavity-enhanced photodiodes (RCEPDs) based on dilute nitrides need to be investigated extensively. To date, most theoretical attention has been focused on understanding the band structure of the GaInAsN/GaAs system and on evaluating gain spectra and threshold conditions for 1.3 µm lasers. However, as our understanding of band structure and the effects of strain, defects, etc in dilute nitrides improves we can calculate the electrical and optical properties, including radiative and non-radiative recombination for the materials and structures of interest. The spontaneous and stimulated emission rates have already been calculated for GaInNAs at 1.3 µm by many authors, but extension to other dilute nitrides and other wavelength ranges still represents a major challenge. Many-body effects, including exchange-correlation effects, are essential for accurate models of gain spectra in lasers and optical amplifiers. The differential gain is a key parameter for laser modulation and remains an important subject of study as new materials and structures are explored. Similarly the differential refractive index and linewidth enhancement factor have strong influences on laser spectrum (chirp, linewidth), dynamics and noise, and these must also be studied theoretically. As regards to non-radiative recombination, in addition to recombination through defects, the Auger effect is of especial significance for wavelengths beyond 1 µm and is a worthy subject for theoretical study. The converse effect, impact ionization, is of key importance for avalanche photodiodes (APDs) and has yet to be evaluated for the dilute nitride materials. Inter-valence band absorption (IVBA) is of significance, as a possible cause of temperature sensitivity in lasers and this must be investigated theoretically in the dilute nitrides. Third-order non-linear optical coefficients should be calculated in order to assess the scope for all-optical signal processing

  17. Influence of intra-pigment vibrations on dynamics of photosynthetic exciton.

    Science.gov (United States)

    Sato, Yoshihiro; Doolittle, Brian

    2014-11-14

    We have numerically investigated the effect of an underdamped intra-pigment vibrational mode on an exciton's quantum coherence and energy transfer efficiency. Our model describes a bacteriochlorophyll a pigment-protein dimer under the conditions at which photosynthetic energy transfer occurs. The dimer is modeled using a theoretical treatment of a vibronic exciton, and its dynamics are numerically analyzed using a non-Markovian and non-perturbative method. We examined the system's response to various values of the Huang-Rhys factor, site energy difference, reorganization energy, and reorganization energy difference. We found that the inclusion of the intra-pigment vibronic mode allows for long-lived oscillatory quantum coherences to occur. This excitonic coherence is robust against static site-energy disorder. The vibrational mode also promotes exciton transfer along the site-energy landscape thus improving the overall energy transfer efficiency.

  18. Influence of intra-pigment vibrations on dynamics of photosynthetic exciton

    International Nuclear Information System (INIS)

    Sato, Yoshihiro; Doolittle, Brian

    2014-01-01

    We have numerically investigated the effect of an underdamped intra-pigment vibrational mode on an exciton's quantum coherence and energy transfer efficiency. Our model describes a bacteriochlorophyll a pigment-protein dimer under the conditions at which photosynthetic energy transfer occurs. The dimer is modeled using a theoretical treatment of a vibronic exciton, and its dynamics are numerically analyzed using a non-Markovian and non-perturbative method. We examined the system's response to various values of the Huang-Rhys factor, site energy difference, reorganization energy, and reorganization energy difference. We found that the inclusion of the intra-pigment vibronic mode allows for long-lived oscillatory quantum coherences to occur. This excitonic coherence is robust against static site-energy disorder. The vibrational mode also promotes exciton transfer along the site-energy landscape thus improving the overall energy transfer efficiency

  19. Influence of intra-pigment vibrations on dynamics of photosynthetic exciton

    Energy Technology Data Exchange (ETDEWEB)

    Sato, Yoshihiro, E-mail: sato.yoshihiro77@nihon-u.ac.jp, E-mail: ysato.colby@gmail.com; Doolittle, Brian [Department of Physics and Astronomy, Colby College, Waterville, Maine 04901 (United States)

    2014-11-14

    We have numerically investigated the effect of an underdamped intra-pigment vibrational mode on an exciton's quantum coherence and energy transfer efficiency. Our model describes a bacteriochlorophyll a pigment-protein dimer under the conditions at which photosynthetic energy transfer occurs. The dimer is modeled using a theoretical treatment of a vibronic exciton, and its dynamics are numerically analyzed using a non-Markovian and non-perturbative method. We examined the system's response to various values of the Huang-Rhys factor, site energy difference, reorganization energy, and reorganization energy difference. We found that the inclusion of the intra-pigment vibronic mode allows for long-lived oscillatory quantum coherences to occur. This excitonic coherence is robust against static site-energy disorder. The vibrational mode also promotes exciton transfer along the site-energy landscape thus improving the overall energy transfer efficiency.

  20. Nonlocal strain gradient theory calibration using molecular dynamics simulation based on small scale vibration of nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Mehralian, Fahimeh [Mechanical Engineering Department, Shahrekord University, Shahrekord (Iran, Islamic Republic of); Tadi Beni, Yaghoub, E-mail: tadi@eng.sku.ac.ir [Faculty of Engineering, Shahrekord University, Shahrekord (Iran, Islamic Republic of); Karimi Zeverdejani, Mehran [Mechanical Engineering Department, Shahrekord University, Shahrekord (Iran, Islamic Republic of)

    2017-06-01

    Featured by two small length scale parameters, nonlocal strain gradient theory is utilized to investigate the free vibration of nanotubes. A new size-dependent shell model formulation is developed by using the first order shear deformation theory. The governing equations and boundary conditions are obtained using Hamilton's principle and solved for simply supported boundary condition. As main purpose of this study, since the values of two small length scale parameters are still unknown, they are calibrated by the means of molecular dynamics simulations (MDs). Then, the influences of different parameters such as nonlocal parameter, scale factor, length and thickness on vibration characteristics of nanotubes are studied. It is also shown that increase in thickness and decrease in length parameters intensify the effect of nonlocal parameter and scale factor.

  1. Vibrational characteristics of diethyltoluenediamines (DETDA) functionalized carbon nanotubes using molecular dynamics simulations

    International Nuclear Information System (INIS)

    Ajori, S.; Ansari, R.

    2015-01-01

    Functionalization of carbon nanotubes (CNTs) can be viewed as an important process by which the dispersion and solubility of CNTs in the matrices of nanocomposites are improved. Covalent functionalization can affect the mechanical behavior of CNTs. In this paper, the vibrational behavior of diethyltoluenediamines (DETDA) functionalized CNTs is investigated utilizing molecular dynamics simulations in canonical ensemble at room temperature. The models of simulations are divided into two categories of functionalized CNTs with regular and random distributions of DETDA polymers. The results demonstrate that natural frequency of functionalized CNTs is lower than that of pristine ones. Also, it is observed that buckling phenomenon occurs during vibration for functionalized CNTs with regular distribution of polymers. It is further observed that polymer mass and van der Waals (vdW) forces are responsible for frequency changes in functionalized CNTs with random and regular distribution patterns of CNTs, respectively

  2. Dynamics and stability of transverse vibrations of nonlocal nanobeams with a variable axial load

    International Nuclear Information System (INIS)

    Li, C; Yu, J L; Lim, C W

    2011-01-01

    This paper investigates the natural frequency, steady-state resonance and stability for the transverse vibrations of a nanobeam subjected to a variable initial axial force, including axial tension and axial compression, based on nonlocal elasticity theory. It is reported that the nonlocal nanoscale has significant effects on vibration behavior, which results in a new effective nonlocal bending moment different to but dependent on the corresponding nonlocal bending moment. The effects of nonlocal nanoscale and the variation of initial axial force on the natural frequency as well as the instability regions are analyzed by the perturbation method. It concludes that both the nonlocal nanoscale and the initial tension, including static and dynamic tensions, cause an increase in natural frequency, while an initial compression causes the natural frequency to decrease. Instability regions are also greatly influenced by the nonlocal nanoscale and initial tension and they become smaller with stronger nonlocal effects or larger initial tension

  3. Free vibration analysis of multi-span pipe conveying fluid with dynamic stiffness method

    International Nuclear Information System (INIS)

    Li Baohui; Gao Hangshan; Zhai Hongbo; Liu Yongshou; Yue Zhufeng

    2011-01-01

    Research highlights: → The dynamic stiffness method was proposed to analysis the free vibration of multi-span pipe conveying fluid. → The main advantage of the proposed method is that it can hold a high precision even though the element size is large. → The flowing fluid can weaken the pipe stiffness, when the fluid velocity increases, the natural frequencies of pipe are decreasing. - Abstract: By taking a pipe as Timoshenko beam, in this paper the original 4-equation model of pipe conveying fluid was modified by taking the dynamic effects of fluid into account. The shape function that always used in the finite element method was replaced by the exact wave solution of the modified four equations. And then the dynamic stiffness was deduced for the free vibration of pipe conveying fluid. The proposed method was validated by comparing the results of critical velocity with analytical solution for a simply supported pipe at both ends. In the example, the proposed method was applied to calculate the first three natural frequencies of a three span pipe with twelve meters long in three different cases. The results of natural frequency for the pipe conveying stationary fluid fitted well with that calculated by finite element software Abaqus. It was shown that the dynamic stiffness method can still hold high precision even though the element's size was quite large. And this is the predominant advantage of the proposed method comparing with conventional finite element method.

  4. Vibrational dynamics of thiocyanate and selenocyanate bound to horse heart myoglobin

    Energy Technology Data Exchange (ETDEWEB)

    Maj, Michał; Oh, Younjun; Park, Kwanghee; Lee, Jooyong; Cho, Minhaeng, E-mail: mcho@korea.ac.kr [Department of Chemistry, Korea University, Seoul 136-713 (Korea, Republic of); Kwak, Kyung-Won [Department of Chemistry, Chung-Ang University, Seoul 156-756, SouthKorea (Korea, Republic of)

    2014-06-21

    The structure and vibrational dynamics of SCN- and SeCN-bound myoglobin have been investigated using polarization-controlled IR pump-probe measurements and quantum chemistry calculations. The complexes are found to be in low and high spin states, with the dominant contribution from the latter. In addition, the Mb:SCN high spin complex exhibits a doublet feature in the thiocyanate stretch IR absorption spectra, indicating two distinct molecular conformations around the heme pocket. The binding mode of the high spin complexes was assigned to occur through the nitrogen atom, contrary to the binding through the sulfur atom that was observed in myoglobin derived from Aplysia Limacina. The vibrational energy relaxation process has been found to occur substantially faster than those of free SCN{sup −} and SeCN{sup −} ions and neutral SCN- and SeCN-derivatized molecules reported previously. This supports the N-bound configurations of MbNCS and MbNCSe, because S- and Se-bound configurations are expected to have significantly long lifetimes due to the insulation effect by heavy bridge atom like S and Se in such IR probes. Nonetheless, even though their lifetimes are much shorter than those of corresponding free ions in water, the vibrational lifetimes determined for MbNCS and MbNCSe are still fairly long compared to those of azide and cyanide myoglobin systems studied before. Thus, thiocyanate and selenocyanate can be good local probes of local electrostatic environment in the heme pocket. The globin dependence on binding mode and vibrational dynamics is also discussed.

  5. Real-time visualization of the vibrational wavepacket dynamics in electronically excited pyrimidine via femtosecond time-resolved photoelectron imaging

    Science.gov (United States)

    Li, Shuai; Long, Jinyou; Ling, Fengzi; Wang, Yanmei; Song, Xinli; Zhang, Song; Zhang, Bing

    2017-07-01

    The vibrational wavepacket dynamics at the very early stages of the S1-T1 intersystem crossing in photoexcited pyrimidine is visualized in real time by femtosecond time-resolved photoelectron imaging and time-resolved mass spectroscopy. A coherent superposition of the vibrational states is prepared by the femtosecond pump pulse at 315.3 nm, resulting in a vibrational wavepacket. The composition of the prepared wavepacket is directly identified by a sustained quantum beat superimposed on the parent-ion transient, possessing a frequency in accord with the energy separation between the 6a1 and 6b2 states. The dephasing time of the vibrational wavepacket is determined to be 82 ps. More importantly, the variable Franck-Condon factors between the wavepacket components and the dispersed cation vibrational levels are experimentally illustrated to identify the dark state and follow the energy-flow dynamics on the femtosecond time scale. The time-dependent intensities of the photoelectron peaks originated from the 6a1 vibrational state exhibit a clear quantum beating pattern with similar periodicity but a phase shift of π rad with respect to those from the 6b2 state, offering an unambiguous picture of the restricted intramolecular vibrational energy redistribution dynamics in the 6a1/6b2 Fermi resonance.

  6. On low frequency dynamics of CuO finite chains in YBa2Cu3O7-δ type high-tc superconductors

    International Nuclear Information System (INIS)

    Stasyuk, I.V.; Kotsur, S.S.; Ivankiv, A.L.; Dublenich, Yu.I.

    1992-01-01

    A problem of vibration spectrum of a crystal, featuring availability of sublattices with sufficient anharmonicity of single-ion potential is considered. Dynamics of Cu (1) O (1) finite chains in YBa 2 Cu 3 O 7-δ type crystals is studies on the basis of pseudo-spin model. Dependences of chains vibration spectra with small number of fragments on theory parameters are obtained. It is shown that in low-energy spectrum part there is a transition (from the main state), which energy decreases with increase of chain fragments number. Intensities of vibration transitions between the levels are calculated

  7. A quantum anharmonic oscillator model for the stock market

    Science.gov (United States)

    Gao, Tingting; Chen, Yu

    2017-02-01

    A financially interpretable quantum model is proposed to study the probability distributions of the stock price return. The dynamics of a quantum particle is considered an analog of the motion of stock price. Then the probability distributions of price return can be computed from the wave functions that evolve according to Schrodinger equation. Instead of a harmonic oscillator in previous studies, a quantum anharmonic oscillator is applied to the stock in liquid market. The leptokurtic distributions of price return can be reproduced by our quantum model with the introduction of mixed-state and multi-potential. The trend following dominant market, in which the price return follows a bimodal distribution, is discussed as a specific case of the illiquid market.

  8. Si-H bond dynamics in hydrogenated amorphous silicon

    Science.gov (United States)

    Scharff, R. Jason; McGrane, Shawn D.

    2007-08-01

    The ultrafast structural dynamics of the Si-H bond in the rigid solvent environment of an amorphous silicon thin film is investigated using two-dimensional infrared four-wave mixing techniques. The two-dimensional infrared (2DIR) vibrational correlation spectrum resolves the homogeneous line shapes ( 4ps waiting times. The Si-H stretching mode anharmonic shift is determined to be 84cm-1 and decreases slightly with vibrational frequency. The 1→2 linewidth increases with vibrational frequency. Frequency dependent vibrational population times measured by transient grating spectroscopy are also reported. The narrow homogeneous line shape, large inhomogeneous broadening, and lack of spectral diffusion reported here present the ideal backdrop for using a 2DIR probe following electronic pumping to measure the transient structural dynamics implicated in the Staebler-Wronski degradation [Appl. Phys. Lett. 31, 292 (1977)] in a-Si:H based solar cells.

  9. Vibrational dynamics and band structure of methyl-terminated Ge(111)

    International Nuclear Information System (INIS)

    th Street, Chicago, Illinois 60637 (United States))" data-affiliation=" (The James Franck Institute and Department of Chemistry, The University of Chicago, 929 E. 57th Street, Chicago, Illinois 60637 (United States))" >Hund, Zachary M.; th Street, Chicago, Illinois 60637 (United States))" data-affiliation=" (The James Franck Institute and Department of Chemistry, The University of Chicago, 929 E. 57th Street, Chicago, Illinois 60637 (United States))" >Nihill, Kevin J.; th Street, Chicago, Illinois 60637 (United States))" data-affiliation=" (The James Franck Institute and Department of Chemistry, The University of Chicago, 929 E. 57th Street, Chicago, Illinois 60637 (United States))" >Sibener, S. J.; Campi, Davide; Bernasconi, M.; Wong, Keith T.; Lewis, Nathan S.; Benedek, G.

    2015-01-01

    A combined synthesis, experiment, and theory approach, using elastic and inelastic helium atom scattering along with ab initio density functional perturbation theory, has been used to investigate the vibrational dynamics and band structure of a recently synthesized organic-functionalized semiconductor interface. Specifically, the thermal properties and lattice dynamics of the underlying Ge(111) semiconductor crystal in the presence of a commensurate (1 × 1) methyl adlayer were defined for atomically flat methylated Ge(111) surfaces. The mean-square atomic displacements were evaluated by analysis of the thermal attenuation of the elastic He diffraction intensities using the Debye-Waller model, revealing an interface with hybrid characteristics. The methyl adlayer vibrational modes are coupled with the Ge(111) substrate, resulting in significantly softer in-plane motion relative to rigid motion in the surface normal. Inelastic helium time-of-flight measurements revealed the excitations of the Rayleigh wave across the surface Brillouin zone, and such measurements were in agreement with the dispersion curves that were produced using density functional perturbation theory. The dispersion relations for H-Ge(111) indicated that a deviation in energy and lineshape for the Rayleigh wave was present along the nearest-neighbor direction. The effects of mass loading, as determined by calculations for CD 3 -Ge(111), as well as by force constants, were less significant than the hybridization between the Rayleigh wave and methyl adlayer librations. The presence of mutually similar hybridization effects for CH 3 -Ge(111) and CH 3 -Si(111) surfaces extends the understanding of the relationship between the vibrational dynamics and the band structure of various semiconductor surfaces that have been functionalized with organic overlayers

  10. Vibrational dynamics and band structure of methyl-terminated Ge(111)

    Energy Technology Data Exchange (ETDEWEB)

    Hund, Zachary M.; Nihill, Kevin J.; Sibener, S. J., E-mail: s-sibener@uchicago.edu [The James Franck Institute and Department of Chemistry, The University of Chicago, 929 E. 57" t" h Street, Chicago, Illinois 60637 (United States); Campi, Davide; Bernasconi, M. [Dipartimento di Scienza dei Materiali, Universita di Milano-Bicocca, Via Cozzi 53, 20125 Milano (Italy); Wong, Keith T.; Lewis, Nathan S. [Division of Chemistry and Chemical Engineering, Beckman Institute and Kavli Nanoscience Institute, California Institute of Technology, 210 Noyes Laboratory, 127-72, Pasadena, California 91125 (United States); Benedek, G. [Dipartimento di Scienza dei Materiali, Universita di Milano-Bicocca, Via Cozzi 53, 20125 Milano (Italy); Donostia International Physics Center (DIPC), Universidad del País Vasco (EHU), 20018 Donostia/San Sebastian (Spain)

    2015-09-28

    A combined synthesis, experiment, and theory approach, using elastic and inelastic helium atom scattering along with ab initio density functional perturbation theory, has been used to investigate the vibrational dynamics and band structure of a recently synthesized organic-functionalized semiconductor interface. Specifically, the thermal properties and lattice dynamics of the underlying Ge(111) semiconductor crystal in the presence of a commensurate (1 × 1) methyl adlayer were defined for atomically flat methylated Ge(111) surfaces. The mean-square atomic displacements were evaluated by analysis of the thermal attenuation of the elastic He diffraction intensities using the Debye-Waller model, revealing an interface with hybrid characteristics. The methyl adlayer vibrational modes are coupled with the Ge(111) substrate, resulting in significantly softer in-plane motion relative to rigid motion in the surface normal. Inelastic helium time-of-flight measurements revealed the excitations of the Rayleigh wave across the surface Brillouin zone, and such measurements were in agreement with the dispersion curves that were produced using density functional perturbation theory. The dispersion relations for H-Ge(111) indicated that a deviation in energy and lineshape for the Rayleigh wave was present along the nearest-neighbor direction. The effects of mass loading, as determined by calculations for CD{sub 3}-Ge(111), as well as by force constants, were less significant than the hybridization between the Rayleigh wave and methyl adlayer librations. The presence of mutually similar hybridization effects for CH{sub 3}-Ge(111) and CH{sub 3}-Si(111) surfaces extends the understanding of the relationship between the vibrational dynamics and the band structure of various semiconductor surfaces that have been functionalized with organic overlayers.

  11. Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode

    Czech Academy of Sciences Publication Activity Database

    Bludský, Ota; Nachtigall, Petr; Špirko, Vladimír

    2011-01-01

    Roč. 76, č. 6 (2011), s. 669-682 ISSN 0010-0765 R&D Projects: GA MŠk LC512; GA ČR GAP208/11/0436; GA MŠk(CZ) ME10032 Grant - others:GA MŠk(CZ) KONTAKT-II(LH)-CH022 Institutional research plan: CEZ:AV0Z40550506 Keywords : adsorption of CO2 * vibrational dynamics * DFT calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.283, year: 2011

  12. Effect of vibrational excitation on the dynamics of ion-molecule reactions

    International Nuclear Information System (INIS)

    Anderson, S.L.

    1981-11-01

    A new experimental technique for the study of vibrational effects on ion-molecule reaction cross sections is described. Vibrational and collision energy dependent cross sections are presented for proton and H atom transfer, charge transfer and collision induced dissociation reactions in various isotopic H 2 + + H 2 systems. Charge and proton transfer cross sections are presented for the reactions of H 2 + and D 2 + with Ar, N 2 , CO, and O 2 . All the reactions are shown to be highly influenced by avoided crossings between the ground and first excited potential energy surfaces. Because of the nature of the crossings, vibrational motion of the systems can cause both adiabatic and non-adiabatic behavior of the system. This makes the vibrational dependences of the various cross sections a very sensitive probe of the dynamics of the collisions particularly, their behavior in the region of the crossings. Evidence is seen for charge transfer between reagents as they approach each other, transition to and in some cases reactions on excited potential energy surfaces, competition between different channels, and strong coupling of proton and charge transfer channels which occurs only for two of the systems studied (H 2 + + Ar, N 2 ). Oscillatory structure is observed in the collision energy dependence of the endoergic H 2 + (v = 0) + Ar charge transfer reaction for the first time, and a simple model which is commonly used for atom-atom charge transfer is used to fit the peaks. Finally a simple model is used to assess the importance of energy resonance and Franck-Condon effects on molecular charge transfer

  13. Nuclear quantum many-body dynamics: from collective vibrations to heavy-ion collisions

    International Nuclear Information System (INIS)

    Simenel, Cedric

    2012-01-01

    This report gives a summary of my research on nuclear dynamics during the past ten years. The choice of this field has been motivated by the desire to understand the physics of complex systems obeying quantum mechanics. In particular, the interplay between collective motion and single-particle degrees of freedom is a source of complex and fascinating behaviours. For instance, giant resonances are characterised by a collective vibration of many nucleons, but their decay may occur by the emission of a single nucleon. Another example could be taken from the collision of nuclei where the transfer of few nucleons may have a strong impact on the formation of a compound system is non trivial. To describe these complex systems, one needs to solve the quantum many-body problem. The description of the dynamics of composite systems can be very challenging, especially when two such systems interact. An important goal of nuclear physics is to find a unified way to describe the dynamics of nuclear systems. Ultimately, the same theoretical model should be able to describe vibrations, rotations, fission, all the possible outcomes of heavy-ion collisions (elastic and inelastic scattering, particle transfer, fusion, and multifragmentation), and even the dynamics of neutron star crust. This desire for a global approach to nuclear dynamics has strongly influenced my research activities. In particular, all the numerical applications presented in this report have been obtained from few numerical codes solving equations derived from the same variational principle. Beside the quest for a unified model of nuclear dynamics, possible applications of heavy-ion collisions such as the formation of new nuclei is also a strong motivation for the experimental and theoretical studies of reaction mechanisms. This report is not a review article, but should be considered as a reading guide of the main papers my collaborators and myself have published. It also gives the opportunity to detail some

  14. The effect of classical and quantum dynamics on vibrational frequency shifts of H2 in clathrate hydrates

    International Nuclear Information System (INIS)

    Plattner, Nuria; Meuwly, Markus

    2014-01-01

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

  15. Vibrational dynamics (IR, Raman, NRVS) and DFT study of new antitumor tetranuclearstannoxanecluster, Sn(IV)$-$oxo$-${di$-$o$-$vanillin} dimethyl dichloride

    Energy Technology Data Exchange (ETDEWEB)

    Arjmand, F. [Aligarh Muslim Univ., Aligarh (India). Dept. of Chemistry; Sharma, S. [Aligarh Muslim Univ., Aligarh (India). Dept. of Chemistry; Usman, M. [Aligarh Muslim Univ., Aligarh (India). Dept. of Chemistry; Leu, B. M. [Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Hu, M. Y. [Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Toupet, L. [Univ. de Rennes, Rennes (France). Inst. de Physique de Rennes; Gosztola, David J. [Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials; Tabassum, S. [Aligarh Muslim Univ., Aligarh (India). Dept. of Chemistry

    2016-06-21

    The vibrational dynamics of a newly synthesized tetrastannoxane was characterized with a combination of experimental (Raman, IR and tin-based nuclear resonance vibrational spectroscopy) and computational (DFT/B3LYP) methods, with an emphasis on the vibrations of the tin sites. The cytotoxic activity revealed a significant regression selectively against the human pancreatic cell lines.

  16. Vibrational lifetimes of hydrogen on lead films: An ab initio molecular dynamics with electronic friction (AIMDEF) study

    Energy Technology Data Exchange (ETDEWEB)

    Saalfrank, Peter [Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Strasse 24-25, D-14476 Potsdam (Germany); Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Juaristi, J. I. [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián (Spain); Departamento de Física de Materiales, Facultad de Químicas UPV/EHU, Apartado 1072, 20018 Donostia-San Sebastián (Spain); Alducin, M.; Muiño, R. Díez [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián (Spain); Blanco-Rey, M. [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Departamento de Física de Materiales, Facultad de Químicas UPV/EHU, Apartado 1072, 20018 Donostia-San Sebastián (Spain)

    2014-12-21

    Using density functional theory and Ab Initio Molecular Dynamics with Electronic Friction (AIMDEF), we study the adsorption and dissipative vibrational dynamics of hydrogen atoms chemisorbed on free-standing lead films of increasing thickness. Lead films are known for their oscillatory behaviour of certain properties with increasing thickness, e.g., energy and electron spillout change in discontinuous manner, due to quantum size effects [G. Materzanini, P. Saalfrank, and P. J. D. Lindan, Phys. Rev. B 63, 235405 (2001)]. Here, we demonstrate that oscillatory features arise also for hydrogen when chemisorbed on lead films. Besides stationary properties of the adsorbate, we concentrate on finite vibrational lifetimes of H-surface vibrations. As shown by AIMDEF, the damping via vibration-electron hole pair coupling dominates clearly over the vibration-phonon channel, in particular for high-frequency modes. Vibrational relaxation times are a characteristic function of layer thickness due to the oscillating behaviour of the embedding surface electronic density. Implications derived from AIMDEF for frictional many-atom dynamics, and physisorbed species will also be given.

  17. Relaxation dynamics in quantum dissipative systems: The microscopic effect of intramolecular vibrational energy redistribution

    Energy Technology Data Exchange (ETDEWEB)

    Uranga-Piña, L. [Facultad de Física, Universidad de la Habana, San Lázaro y L, Vedado, 10400 Havana (Cuba); Institute for Chemistry and Biochemistry, Freie Universität Berlin, Takustr. 3, D-14195 Berlin (Germany); Tremblay, J. C., E-mail: jean.c.tremblay@gmail.com [Institute for Chemistry and Biochemistry, Freie Universität Berlin, Takustr. 3, D-14195 Berlin (Germany)

    2014-08-21

    We investigate the effect of inter-mode coupling on the vibrational relaxation dynamics of molecules in weak dissipative environments. The simulations are performed within the reduced density matrix formalism in the Markovian regime, assuming a Lindblad form for the system-bath interaction. The prototypical two-dimensional model system representing two CO molecules approaching a Cu(100) surface is adapted from an ab initio potential, while the diatom-diatom vibrational coupling strength is systematically varied. In the weak system-bath coupling limit and at low temperatures, only first order non-adiabatic uni-modal coupling terms contribute to surface-mediated vibrational relaxation. Since dissipative dynamics is non-unitary, the choice of representation will affect the evolution of the reduced density matrix. Two alternative representations for computing the relaxation rates and the associated operators are thus compared: the fully coupled spectral basis, and a factorizable ansatz. The former is well-established and serves as a benchmark for the solution of Liouville-von Neumann equation. In the latter, a contracted grid basis of potential-optimized discrete variable representation is tailored to incorporate most of the inter-mode coupling, while the Lindblad operators are represented as tensor products of one-dimensional operators, for consistency. This procedure results in a marked reduction of the grid size and in a much more advantageous scaling of the computational cost with respect to the increase of the dimensionality of the system. The factorizable method is found to provide an accurate description of the dissipative quantum dynamics of the model system, specifically of the time evolution of the state populations and of the probability density distribution of the molecular wave packet. The influence of intra-molecular vibrational energy redistribution appears to be properly taken into account by the new model on the whole range of coupling strengths. It

  18. Free Vibration Analysis for Shells of Revolution Using an Exact Dynamic Stiffness Method

    Directory of Open Access Journals (Sweden)

    Xudong Chen

    2016-01-01

    Full Text Available An exact generalised formulation for the free vibration of shells of revolution with general shaped meridians and arbitrary boundary conditions is introduced. Starting from the basic shell theories, the vibration governing equations are obtained in the Hamilton form, from which dynamic stiffness is computed using the ordinary differential equations solver COLSYS. Natural frequencies and modes are determined by employing the Wittrick-Williams (W-W algorithm in conjunction with the recursive Newton’s method, thus expanding the applications of the abovementioned techniques from one-dimensional skeletal structures to two-dimensional shells of revolution. A solution for solving the number of clamped-end frequencies J0 in the W-W algorithm is presented for both uniform and nonuniform shell segment members. Based on these theories, a FORTRAN program is written. Numerical examples on circular cylindrical shells, hyperboloidal cooling tower shells, and spherical shells are given, and error analysis is performed. The convergence of the proposed method on J0 is verified, and comparisons with frequencies from existing literature show that the dynamic stiffness method is robust, reliable, and accurate.

  19. Study of V-OTDR stability for dynamic strain measurement in piezoelectric vibration

    Science.gov (United States)

    Ren, Meiqi; Lu, Ping; Chen, Liang; Bao, Xiaoyi

    2016-09-01

    In a phase-sensitive optical-time domain reflectometry (Φ-OTDR) system, the challenge for dynamic strain measurement lies in large intensity fluctuations from trace to trace. The intensity fluctuation caused by stochastic characteristics of Rayleigh backscattering sets detection limit for the minimum strength of vibration measurement and causes the large measurement uncertainty. Thus, a trace-to-trace correlation coefficient is introduced to quantify intensity fluctuation of Φ-OTDR traces and stability of the sensor system theoretically and experimentally. A novel approach of measuring dynamic strain induced by various driving voltages of lead zirconate titanate (PZT) in Φ-OTDR is also demonstrated. Piezoelectric vibration signals are evaluated through analyzing peak values of fast Fourier transform spectra at the fundamental frequency and high-order harmonics based on Bessel functions. High trace-to-trace correlation coefficients varying from 0.824 to 0.967 among 100 measurements are obtained in experimental results, showing the good stability of our sensor system, as well as small uncertainty of measured peak values.

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

    International Nuclear Information System (INIS)

    Deyne, Andy Van Yperen-De; Pauwels, Ewald; Ghysels, An; Waroquier, Michel; Van Speybroeck, Veronique; Hemelsoet, Karen; De Meyer, Thierry; De Clerck, Karen

    2014-01-01

    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

  1. Experimental Investigations on the Dynamic Behaviour of O-Type Wire-Cable Vibration Isolators

    Directory of Open Access Journals (Sweden)

    Hong-Xia Wang

    2015-01-01

    Full Text Available A series of periodic loading experiments were carried out on the O-type wire-cable vibration isolators. The isolators were loaded under shear, roll, and tension-compression loadings. When subjected to shear and roll loads, the restoring force-deformation curves generated by the isolators formed symmetric hysteresis loops. However, when the isolators were loaded with tension-compression loads, the isolator produced asymmetric hysteresis loops. It is found through the experiment that the dynamic characteristics of the isolator are determined by the loading amplitude as well as the geometric parameters of the isolator while they are almost independent of loading frequency within the testing frequency range. Based on the experimental data, the dynamic response of the isolator was modeled by a modified normalized Bouc-Wen model. The parameters of this model were identified through an identification procedure that does not involve any nonlinear iterative algorithms. Comparison between the identification results and the experimental data suggests that the identification method is effective. With the model and the identified parameters, the frequency response of an O-type wire-cable vibration isolator-mass system was evaluated. Typical nonlinear response behaviors were found when the isolator was used in tension-compression mode while the response appears to be similar to that of a linear system when the isolator was used in shear and roll mode.

  2. Vibrational excitation of methane by positron impact: Computed quantum dynamics and sensitivity tests

    International Nuclear Information System (INIS)

    Nishimura, Tamio; Gianturco, Franco A.

    2002-01-01

    We report the quantum dynamical close-coupling equations relevant for vibrationally inelastic processes in low-energy collisions between a beam of positrons and the CH 4 molecule in the gas phase. The interaction potential is described in detail and we report also our numerical technique for solving the scattering equations. The cross sections are obtained for the excitations of all the modes of the title molecule and are compared both with simpler computational approximations and with the recent experiments for the two distinct energy regions that correspond to the combined symmetric and antisymmetric stretching modes and to twisting and scissoring modes, respectively. Our calculations reproduce well the shape and the values of the experimental findings and give useful insights into the microscopic dynamics for molecular excitation processes activated by low-energy positron scattering

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

    Directory of Open Access Journals (Sweden)

    Bo Zhu

    2016-03-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Bo; Zhao, Hongwei, E-mail: hwzhao@jlu.edu.cn, E-mail: khl69@163.com; Zhao, Dan; Zhang, Peng; Yang, Yihan; Han, Lei [School of Mechanical Science and Engineering, Jilin University, 5988 Renmin Street, Changchun, Jilin 130025 (China); Kui, Hailin, E-mail: hwzhao@jlu.edu.cn, E-mail: khl69@163.com [School of Transportation, Jilin University, 5988 Renmin Street, Changchun, Jilin 130025 (China)

    2016-03-15

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

  5. Dynamics and genetic fuzzy neural network vibration control design of a smart flexible four-bar linkage mechanism

    International Nuclear Information System (INIS)

    Rong Bao; Rui Xiaoting; Tao Ling

    2012-01-01

    In this paper, a dynamic modeling method and an active vibration control scheme for a smart flexible four-bar linkage mechanism featuring piezoelectric actuators and strain gauge sensors are presented. The dynamics of this smart mechanism is described by the Discrete Time Transfer Matrix Method of Multibody System (MS-DTTMM). Then a nonlinear fuzzy neural network control is employed to suppress the vibration of this smart mechanism. For improving the dynamic performance of the fuzzy neural network, a genetic algorithm based on the MS-DTTMM is designed offline to tune the initial parameters of the fuzzy neural network. The MS-DTTMM avoids the global dynamics equations of the system, which results in the matrices involved are always very small, so the computational efficiency of the dynamic analysis and control system optimization can be greatly improved. Formulations of the method as well as a numerical simulation are given to demonstrate the proposed dynamic method and control scheme.

  6. Transfer matrix method for dynamics modeling and independent modal space vibration control design of linear hybrid multibody system

    Science.gov (United States)

    Rong, Bao; Rui, Xiaoting; Lu, Kun; Tao, Ling; Wang, Guoping; Ni, Xiaojun

    2018-05-01

    In this paper, an efficient method of dynamics modeling and vibration control design of a linear hybrid multibody system (MS) is studied based on the transfer matrix method. The natural vibration characteristics of a linear hybrid MS are solved by using low-order transfer equations. Then, by constructing the brand-new body dynamics equation, augmented operator and augmented eigenvector, the orthogonality of augmented eigenvector of a linear hybrid MS is satisfied, and its state space model expressed in each independent model space is obtained easily. According to this dynamics model, a robust independent modal space-fuzzy controller is designed for vibration control of a general MS, and the genetic optimization of some critical control parameters of fuzzy tuners is also presented. Two illustrative examples are performed, which results show that this method is computationally efficient and with perfect control performance.

  7. Vibration Propagation of Gear Dynamics in a Gear-Bearing-Housing System Using Mathematical Modeling and Finite Element Analysis

    Science.gov (United States)

    Parker, Robert G.; Guo, Yi; Eritenel, Tugan; Ericson, Tristan M.

    2012-01-01

    Vibration and noise caused by gear dynamics at the meshing teeth propagate through power transmission components to the surrounding environment. This study is devoted to developing computational tools to investigate the vibro-acoustic propagation of gear dynamics through a gearbox using different bearings. Detailed finite element/contact mechanics and boundary element models of the gear/bearing/housing system are established to compute the system vibration and noise propagation. Both vibration and acoustic models are validated by experiments including the vibration modal testing and sound field measurements. The effectiveness of each bearing type to disrupt vibration propagation is speed-dependent. Housing plays an important role in noise radiation .It, however, has limited effects on gear dynamics. Bearings are critical components in drivetrains. Accurate modeling of rolling element bearings is essential to assess vibration and noise of drivetrain systems. This study also seeks to fully describe the vibro-acoustic propagation of gear dynamics through a power-transmission system using rolling element and fluid film wave bearings. Fluid film wave bearings, which have higher damping than rolling element bearings, could offer an energy dissipation mechanism that reduces the gearbox noise. The effectiveness of each bearing type to disrupt vibration propagation in explored using multi-body computational models. These models include gears, shafts, rolling element and fluid film wave bearings, and the housing. Radiated noise is mapped from the gearbox surface to surrounding environment. The effectiveness of rolling element and fluid film wave bearings in breaking the vibro-acoustic propagation path from the gear to the housing is investigated.

  8. Reconsidering harmonic and anharmonic coherent states: Partial differential equations approach

    Energy Technology Data Exchange (ETDEWEB)

    Toutounji, Mohamad, E-mail: Mtoutounji@uaeu.ac.ae

    2015-02-15

    This article presents a new approach to dealing with time dependent quantities such as autocorrelation function of harmonic and anharmonic systems using coherent states and partial differential equations. The approach that is normally used to evaluate dynamical quantities involves formidable operator algebra. That operator algebra becomes insurmountable when employing Morse oscillator coherent states. This problem becomes even more complicated in case of Morse oscillator as it tends to exhibit divergent dynamics. This approach employs linear partial differential equations, some of which may be solved exactly and analytically, thereby avoiding the cumbersome noncommutative algebra required to manipulate coherent states of Morse oscillator. Additionally, the arising integrals while using the herein presented method feature stability and high numerical efficiency. The correctness, applicability, and utility of the above approach are tested by reproducing the partition and optical autocorrelation function of the harmonic oscillator. A closed-form expression for the equilibrium canonical partition function of the Morse oscillator is derived using its coherent states and partial differential equations. Also, a nonequilibrium autocorrelation function expression for weak electron–phonon coupling in condensed systems is derived for displaced Morse oscillator in electronic state. Finally, the utility of the method is demonstrated through further simplifying the Morse oscillator partition function or autocorrelation function expressions reported by other researchers in unevaluated form of second-order derivative exponential. Comparison with exact dynamics shows identical results.

  9. Evaluation of muscle activity for loaded and unloaded dynamic squats during vertical whole-body vibration.

    Science.gov (United States)

    Hazell, Tom J; Kenno, Kenji A; Jakobi, Jennifer M

    2010-07-01

    The purpose of this investigation was to examine if the addition of a light external load would enhance whole-body vibration (WBV)-induced increases in muscle activity during dynamic squatting in 4 leg muscles. Thirteen recreationally active male university students performed a series of dynamic squats (unloaded with no WBV, unloaded with WBV, loaded with no WBV, and loaded with WBV). The load was set to 30% of body mass and WBV included 25-, 35-, and 45-Hz frequencies with 4-mm amplitude. Muscle activity was recorded with surface electromyography (EMG) on the vastus lateralis (VL), biceps femoris (BF), tibialis anterior (TA), and gastrocnemius (GC) and is reported as EMGrms (root mean square) normalized to %maximal voluntary exertion. During unloaded dynamic squats, exposure to WBV (45 Hz) significantly (p squat exercise in all muscles but decreased the TA. This loaded level of muscle activity was further increased with WBV (45 Hz) in all muscles. The WBV-induced increases in muscle activity in the loaded condition (approximately 3.5%) were of a similar magnitude to the WBV-induced increases during the unloaded condition (approximately 2.5%) demonstrating the addition of WBV to unloaded or loaded dynamic squatting results in an increase in muscle activity. These results demonstrate the potential effectiveness of using external loads with exposure to WBV.

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

    Science.gov (United States)

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

    2016-04-01

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

  11. Dynamics of Transition Regime in Bi-stable Vibration Energy Harvesters

    KAUST Repository

    Ibrahim, Alwathiqbellah

    2017-04-20

    Vibration energy harvesting can be an effective method for scavenging wasted mechanical energy for use by wireless sensors that have limited battery life. Two major goals in designing energy harvesters are enhancing the power scavenged at low frequency and improving efficiency by increasing the frequency bandwidth. To achieve these goals, we derived a magneto-elastic beam operated at the transition between mono- and bi-stable regions. By improving the mathematical model of the interaction of magnetic force and beam dynamics, we obtained a precise prediction of natural frequencies as the distance of magnets varies. Using the shooting technique for the improved model, we present a fundamental understanding of interesting combined softening and hardening responses that happen at the transition between the two regimes. The transition regime is proposed as the optimal region for energy conversion in terms of frequency bandwidth and output voltage. Using this technique, low frequency vibration energy harvesting at around 17 Hz was possible. The theoretical results were in good agreement with the experimental results. The target application is to power wildlife bio-logging devices from bird flights that have consistent high power density around 16 Hz [1].

  12. On the Free Vibration Modeling of Spindle Systems: A Calibrated Dynamic Stiffness Matrix

    Directory of Open Access Journals (Sweden)

    Omar Gaber

    2014-01-01

    Full Text Available The effect of bearings on the vibrational behavior of machine tool spindles is investigated. This is done through the development of a calibrated dynamic stiffness matrix (CDSM method, where the bearings flexibility is represented by massless linear spring elements with tuneable stiffness. A dedicated MATLAB code is written to develop and to assemble the element stiffness matrices for the system’s multiple components and to apply the boundary conditions. The developed method is applied to an illustrative example of spindle system. When the spindle bearings are modeled as simply supported boundary conditions, the DSM model results in a fundamental frequency much higher than the system’s nominal value. The simply supported boundary conditions are then replaced by linear spring elements, and the spring constants are adjusted such that the resulting calibrated CDSM model leads to the nominal fundamental frequency of the spindle system. The spindle frequency results are also validated against the experimental data. The proposed method can be effectively applied to predict the vibration characteristics of spindle systems supported by bearings.

  13. A Framework for Occupancy Tracking in a Building via Structural Dynamics Sensing of Footstep Vibrations

    Directory of Open Access Journals (Sweden)

    Jeffrey D. Poston

    2017-11-01

    Full Text Available Counting the number of occupants in building areas over time—occupancy tracking—provides valuable information for responding to emergencies, optimizing thermal conditions or managing personnel. This capability is distinct from tracking individual building occupants as they move within a building, has lower complexity than conventional tracking algorithms require, and avoids privacy concerns that tracking individuals may pose. The approach proposed here is a novel combination of data analytics applied to measurements from a building’s structural dynamics sensors (e.g., accelerometers or geophones. Specifically, measurements of footstep-generated structural waves provide evidence of occupancy in a building area. These footstep vibrations can be distinguished from other vibrations, and, once identified, the footsteps can be located. These locations, in turn, form the starting point of estimating occupancy in an area. In order to provide a meaningful occupancy count, however, it is first necessary to associate discrete footsteps with individuals. The proposed framework incorporates a tractable algorithm for this association task. The proposed algorithms operate online, updating occupancy count over time as new footsteps are detected. Experiments with measurements from a public building illustrate the operation of the proposed framework. This approach offers an advantage over others based on conventional technologies by avoiding the cost of a separate sensor system devoted to occupancy tracking.

  14. Dynamics of Transition Regime in Bi-stable Vibration Energy Harvesters

    KAUST Repository

    Ibrahim, Alwathiqbellah; Towfighian, Shahrzad; Younis, Mohammad I.

    2017-01-01

    Vibration energy harvesting can be an effective method for scavenging wasted mechanical energy for use by wireless sensors that have limited battery life. Two major goals in designing energy harvesters are enhancing the power scavenged at low frequency and improving efficiency by increasing the frequency bandwidth. To achieve these goals, we derived a magneto-elastic beam operated at the transition between mono- and bi-stable regions. By improving the mathematical model of the interaction of magnetic force and beam dynamics, we obtained a precise prediction of natural frequencies as the distance of magnets varies. Using the shooting technique for the improved model, we present a fundamental understanding of interesting combined softening and hardening responses that happen at the transition between the two regimes. The transition regime is proposed as the optimal region for energy conversion in terms of frequency bandwidth and output voltage. Using this technique, low frequency vibration energy harvesting at around 17 Hz was possible. The theoretical results were in good agreement with the experimental results. The target application is to power wildlife bio-logging devices from bird flights that have consistent high power density around 16 Hz [1].

  15. Anharmonic potential in the oscillator representation

    International Nuclear Information System (INIS)

    Dineykhan, M.; Efimov, G.V.

    1994-01-01

    In the non relativistic and relativized Schroedinger equation the Wick ordering method called the oscillator representation is proposed to calculate the energy spectrum for a wide class of potentials allowing the existence of a bound state. The oscillator representation method gives a unique regular way to describe and calculate the energy levels of ground as well as orbital and radial excitation states for a wide class of potentials. The results of the zeroth approximation oscillator representation are in good agreement with the exact values for the anharmonic potentials. The oscillator representation method was applied to the relativized Schroedinger equation too. The perturbation series converges fairly fast, i.e., the highest perturbation corrections over the interaction Hamiltonian are small enough. 29 refs.; 4 tabs. (author)

  16. Lattice Vibrations in Chlorobenzenes:

    DEFF Research Database (Denmark)

    Reynolds, P. A.; Kjems, Jørgen; White, J. W.

    1974-01-01

    Lattice vibrational dispersion curves for the ``intermolecular'' modes in the triclinic, one molecule per unit cell β phase of p‐C6D4Cl2 and p‐C6H4Cl2 have been obtained by inelastic neutron scattering. The deuterated sample was investigated at 295 and at 90°K and a linear extrapolation to 0°K...... was applied in order to correct for anharmonic effects. Calculations based on the atom‐atom model for van der Waals' interaction and on general potential parameters for the aromatic compounds agree reasonably well with the experimental observations. There is no substantial improvement in fit obtained either...

  17. Theoretical study of molecular vibrations in electron momentum spectroscopy experiments on furan: An analytical versus a molecular dynamical approach

    International Nuclear Information System (INIS)

    Morini, Filippo; Deleuze, Michael S.; Watanabe, Noboru; Takahashi, Masahiko

    2015-01-01

    The influence of thermally induced nuclear dynamics (molecular vibrations) in the initial electronic ground state on the valence orbital momentum profiles of furan has been theoretically investigated using two different approaches. The first of these approaches employs the principles of Born-Oppenheimer molecular dynamics, whereas the so-called harmonic analytical quantum mechanical approach resorts to an analytical decomposition of contributions arising from quantized harmonic vibrational eigenstates. In spite of their intrinsic differences, the two approaches enable consistent insights into the electron momentum distributions inferred from new measurements employing electron momentum spectroscopy and an electron impact energy of 1.2 keV. Both approaches point out in particular an appreciable influence of a few specific molecular vibrations of A 1 symmetry on the 9a 1 momentum profile, which can be unravelled from considerations on the symmetry characteristics of orbitals and their energy spacing

  18. Ultrafast fragmentation dynamics of triply charged carbon dioxide: Vibrational-mode-dependent molecular bond breakage

    Science.gov (United States)

    Yang, HongJiang; Wang, Enliang; Dong, WenXiu; Gong, Maomao; Shen, Zhenjie; Tang, Yaguo; Shan, Xu; Chen, Xiangjun

    2018-05-01

    The a b i n i t i o molecular dynamics (MD) simulations using an atom-centered density matrix propagation method have been carried out to investigate the fragmentation of the ground-state triply charged carbon dioxide, CO23 +→C+ + Oa+ + Ob+ . Ten thousands of trajectories have been simulated. By analyzing the momentum correlation of the final fragments, it is demonstrated that the sequential fragmentation dominates in the three-body dissociation, consistent with our experimental observations which were performed by electron collision at impact energy of 1500 eV. Furthermore, the MD simulations allow us to have detailed insight into the ultrafast evolution of the molecular bond breakage at a very early stage, within several tens of femtoseconds, and the result shows that the initial nuclear vibrational mode plays a decisive role in switching the dissociation pathways.

  19. Dynamic Properties of the Painter Street Overpass at Different Levels of Vibration

    DEFF Research Database (Denmark)

    Ventura, C. E.; Brincker, Rune; Andersen, P.

    2005-01-01

    This paper describes the results from a series of ambient vibration studies conducted on the Painter Street Overpass in Rio Dell, California. Painter Street is a two-span, skewed reinforced concrete bridge with two single piers near the middle and monolithic abutments, typical of bridge overpasses...... from analyses of selected strong motion records. The magnitude of the events investigated ranges from ML=4.4 to ML=6.9, which produced accelerations of up to 0.54g at the free field site, 1.3g at the abutments, and 0.86g on the deck. The results of this study indicate that the overall dynamic...... properties of the bridge are very sensitive to the level of ground shaking and that soil-structure interaction is very important for this type structural system. Although the superstructure exhibited a nearly elastic response, the motions at the abutments and base of piers were significantly different...

  20. Dynamic Model and Vibration Characteristics of Planar 3-RRR Parallel Manipulator with Flexible Intermediate Links considering Exact Boundary Conditions

    Directory of Open Access Journals (Sweden)

    Lianchao Sheng

    2017-01-01

    Full Text Available Due to the complexity of the dynamic model of a planar 3-RRR flexible parallel manipulator (FPM, it is often difficult to achieve active vibration control algorithm based on the system dynamic model. To establish a simple and efficient dynamic model of the planar 3-RRR FPM to study its dynamic characteristics and build a controller conveniently, firstly, considering the effect of rigid-flexible coupling and the moment of inertia at the end of the flexible intermediate link, the modal function is determined with the pinned-free boundary condition. Then, considering the main vibration modes of the system, a high-efficiency coupling dynamic model is established on the basis of guaranteeing the model control accuracy. According to the model, the modal characteristics of the flexible intermediate link are analyzed and compared with the modal test results. The results show that the model can effectively reflect the main vibration modes of the planar 3-RRR FPM; in addition the model can be used to analyze the effects of inertial and coupling forces on the dynamics model and the drive torque of the drive motor. Because this model is of the less dynamic parameters, it is convenient to carry out the control program.

  1. Dynamical modeling and free vibration analysis of spinning pipes conveying fluid with axial deployment

    Science.gov (United States)

    Liang, Feng; Yang, Xiao-Dong; Zhang, Wei; Qian, Ying-Jing

    2018-03-01

    In this paper, a dynamical model of simply-supported spinning pipes conveying fluid with axial deployment is proposed and the transverse free vibration and stability for such a doubly gyroscopic system involving time-dependent parameters are investigated. The partial differential equations of motion are derived by the extended Hamilton principle and then truncated by the Galerkin technique. The time-variant frequencies, mode shapes and responses to initial conditions are comprehensively investigated to reveal the dynamical essence of the system. It is indicated that the qualitative stability evolution of the system mainly depends on the effect of fluid-structure interaction (FSI), while the spinning motion will enhance the pipe rigidity and eliminate the buckling instability. The dynamical evolution of a retracting pipe is almost inverse to that of the deploying one. The pipe possesses different mode configurations of spatial curves as the pipe length increases and some modal and response characteristics of the present system are found rather distinct from those of deploying cantilevered structures.

  2. Mechanical detection and mode shape imaging of vibrational modes of micro and nanomechanical resonators by dynamic force microscopy

    International Nuclear Information System (INIS)

    Paulo, A S; GarcIa-Sanchez, D; Perez-Murano, F; Bachtold, A; Black, J; Bokor, J; Esplandiu, M J; Aguasca, A

    2008-01-01

    We describe a method based on the use of higher order bending modes of the cantilever of a dynamic force microscope to characterize vibrations of micro and nanomechanical resonators at arbitrarily large resonance frequencies. Our method consists on using a particular cantilever eigenmode for standard feedback control in amplitude modulation operation while another mode is used for detecting and imaging the resonator vibration. In addition, the resonating sample device is driven at or near its resonance frequency with a signal modulated in amplitude at a frequency that matches the resonance of the cantilever eigenmode used for vibration detection. In consequence, this cantilever mode is excited with an amplitude proportional to the resonator vibration, which is detected with an external lock-in amplifier. We show two different application examples of this method. In the first one, acoustic wave vibrations of a film bulk acoustic resonator around 1.6 GHz are imaged. In the second example, bending modes of carbon nanotube resonators up to 3.1 GHz are characterized. In both cases, the method provides subnanometer-scale sensitivity and the capability of providing otherwise inaccessible information about mechanical resonance frequencies, vibration amplitude values and mode shapes

  3. Vibrational relaxation in liquids: Comparisons between gas phase and liquid phase theories

    International Nuclear Information System (INIS)

    Russell, D.J.

    1990-12-01

    The vibrational relaxation of iodine in liquid xenon was studied to understand what processes are important in determining the density dependence of the vibrational relaxation. This examination will be accomplished by taking simple models and comparing the results to both experimental outcomes and the predictions of molecular dynamics simulations. The vibration relaxation of iodine is extremely sensitive to the iodine potential. The anharmonicity of iodine causes vibrational relaxation to be much faster at the top of the iodine well compared to the vibrational relaxation at the bottom. A number of models are used in order to test the ability of the Isolated Binary Collision theory's ability to predict the density dependence of the vibrational relaxation of iodine in liquid xenon. The models tested vary from the simplest incorporating only the fact that the solvent occupies volume to models that incorporate the short range structure of the liquid in the radial distribution function. None of the models tested do a good job of predicting the actual relaxation rate for a given density. This may be due to a possible error in the choice of potentials to model the system

  4. The influence of molecular rotation on vibration--translation energy transfer

    International Nuclear Information System (INIS)

    McKenzie, R.L.

    1977-01-01

    The role of molecular rotations in the exchange of vibrational and translational energy is investigated for collisions between anharmonic diatomic molecules and structureless atoms. A three-dimensional, semiclassical, impact parameter description is applied with emphasis directed towards the influence of rotational coupling on the net rate of vibrational energy transfer summed over all final rotational states. These results are then related to the predictions of an equivalent collinear collision model, and their comparison allows an evaluation of the collinear approximation. The mechanisms of vibrational energy transfer including rotational transitions are shown to be separable into three classes, with the molecules belonging to each class identified first and foremost by their ratio of fundamental vibrational and rotational frequencies, ω/sub e//B/sub e/, and second by the proximity of their initial state to a near-resonant vibration--rotation transition with a small change in angular momentum. While the dynamics of molecules with ω/sub e//B/sub e/ ratios that are comparable to the range of angular momentum transitions having strong coupling are found to require a complete three-dimensional description, the rates of vibrational energy transfer in molecules with large ω/sub e//B/sub e/ ratios appear to be well approximated by a collinear collision model

  5. Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations.

    Science.gov (United States)

    Ohto, Tatsuhiko; Hunger, Johannes; Backus, Ellen H G; Mizukami, Wataru; Bonn, Mischa; Nagata, Yuki

    2017-03-08

    The osmolyte molecule trimethylamine-N-oxide (TMAO) stabilizes the structure of proteins. As functional proteins are generally found in aqueous solutions, an important aspect of this stabilization is the interaction of TMAO with water. Here, we review, using vibrational spectroscopy and molecular dynamics simulations, recent studies on the structure and dynamics of TMAO with its surrounding water molecules. This article ends with an outlook on the open questions on TMAO-protein and TMAO-urea interactions in aqueous environments.

  6. Time evolution of gibbs states for an anharmonic lattice

    Energy Technology Data Exchange (ETDEWEB)

    Marchioro, C; Pellegrinotti, A; Suhov, Y [Camerino Univ. (Italy). Istituto di Matematica; Pulvirenti, M [L' Aquila Univ. (Italy). Istituto di Matematica; Rome Univ. (Italy). Istituto di Matematica)

    1979-01-01

    In this paper we study the time evolution of a regular class of states of an infinite classical system of anharmonic oscillators. The conditional probabilities are investigated and an explicit form for these is given.

  7. Time evolution of gibbs states for an anharmonic lattice

    International Nuclear Information System (INIS)

    Marchioro, C.; Pellegrinotti, A.; Suhov, Y.; Pulvirenti, M.; Rome Univ.

    1979-01-01

    In this paper we study the time evolution of a regular class of states of an infinite classical system of anharmonic oscillators. The conditional probabilities are investigated and an explicit form for these is given. (orig.) [de

  8. Effects of hypersonic field and anharmonic interactions on channelling radiation

    International Nuclear Information System (INIS)

    George, Juby; Pathak, Anand P; Goteti, L N S Prakash; Nagamani, G

    2007-01-01

    The effects of a hypersonic field on positron channelling radiation are considered. Anharmonic effects of the transverse potential induced by these longitudinal fields are incorporated and the wavefunction of the planar channelled positron is found by the solution of Dirac equation under the resonant influence of hypersound. An expression for the resonant frequency is estimated. The transition probabilities and the intensity of the channelling radiation are also calculated. It is found that the anharmonic effects change the spectral distributions considerably

  9. Ground state energy values and moments of the anharmonic oscillator

    International Nuclear Information System (INIS)

    Seetharaman, M.; Raghavan, Sekhar; Subba Rao, G.

    1981-01-01

    It is shown that a very satisfactory estimate of the energy values (for all values of the anharmonicity) and moments of the ground state of the quartic anharmonic oscillator can be obtained in the variational method, by considering trial wavefunctions which have the correct asymptotic properties. The results derived with a single variational parameter are a considerable improvement over the recent results of C.A. Ginsburg and E.W. Montroll (1978). (author)

  10. Structural phase transition and dynamical properties of PbTiO3 simulated by molecular dynamics

    International Nuclear Information System (INIS)

    Costa, S C; Pizani, P S; Rino, J P; Borges, D S

    2005-01-01

    The temperature- and pressure-induced structural phase transition in PbTiO 3 is studied with the isoenthalpic-isobaric molecular-dynamics method, using an effective two-body interaction potential. The tetragonal to cubic transformation is successfully reproduced with both temperature and pressure. The behaviour of lattice parameters, vibrational density of states, and phonon anharmonicity with temperature and pressure are in very good agreement with experimental data. Two- and three-body correlations were analysed through pair distribution functions, coordination numbers and bond-angle distributions

  11. Dynamic Analysis of an Office Building due to Vibration from Road Construction Activities

    Science.gov (United States)

    Chik, T. N. T.; Kamil, M. R. H.; Yusoff, N. A.; Ibrahim, M. H. W.

    2018-04-01

    Construction activities are widely known as one of the predominant sources of man-made vibrations that able to create nuisance towards any adjacent building, and this includes the road construction operations. Few studies conclude the construction-induced vibration may be harmful directly and indirectly towards the neighbouring building. This lead to the awareness of study the building vibration response of concrete masonry load bearing system and its vibrational performance towards the road construction activities. This study will simulate multi-storey office building of Sekolah Menengah Kebangsaan (SMK) Bandar Enstek at Negeri Sembilan by using finite element vibration analyses. The excitation of transient loads from ground borne vibrations which triggered by the road construction activities are modelled into the building. The vibration response was recorded during in-situ ambient vibration test by using Laser Doppler Vibrometer (LDV), which specifically performed on four different locations. The finite element simulation process was developed in the commercial FEA software ABAQUS. Then, the experimental data was processed and evaluated in MATLAB ModalV to assess the vibration criteria of the floor in building. As a result, the vibration level of floor in building is fall under VC-E curve which was under the maximum permissible level for office building (VC-ISO). The vibration level on floor is acceptable within the limit that have been referred.

  12. Vibrational properties of the amide group in acetanilide: A molecular-dynamics study

    Science.gov (United States)

    Campa, Alessandro; Giansanti, Andrea; Tenenbaum, Alexander

    1987-09-01

    A simplified classical model of acetanilide crystal is built in order to study the mechanisms of vibrational energy transduction in a hydrogen-bonded solid. The intermolecular hydrogen bond is modeled by an electrostatic interaction between neighboring excess charges on hydrogen and oxygen atoms. The intramolecular interaction in the peptide group is provided by a dipole-charge interaction. Forces are calculated up to second-order terms in the atomic displacements from equilibrium positions; the model is thus a chain of nonlinear coupled oscillators. Numerical molecular-dynamics experiments are performed on chain segments of five molecules. The dynamics is ordered, at all temperatures. Energy is widely exchanged between the stretching and the bending of the N-H bond, with characteristic times of the order of 0.2 ps. Energy transduction through the H bond is somewhat slower and of smaller amplitude, and is strongly reduced when the energies of the two bound molecules are very different: This could reduce the dissipation of localized energy fluctuations.

  13. Application of Time-Delay Absorber to Suppress Vibration of a Dynamical System to Tuned Excitation.

    Science.gov (United States)

    El-Ganaini, W A A; El-Gohary, H A

    2014-08-01

    In this work, we present a comprehensive investigation of the time delay absorber effects on the control of a dynamical system represented by a cantilever beam subjected to tuned excitation forces. Cantilever beam is one of the most widely used system in too many engineering applications, such as mechanical and civil engineering. The main aim of this work is to control the vibration of the beam at simultaneous internal and combined resonance condition, as it is the worst resonance case. Control is conducted via time delay absorber to suppress chaotic vibrations. Time delays often appear in many control systems in the state, in the control input, or in the measurements. Time delay commonly exists in various engineering, biological, and economical systems because of the finite speed of the information processing. It is a source of performance degradation and instability. Multiple time scale perturbation method is applied to obtain a first order approximation for the nonlinear differential equations describing the system behavior. The different resonance cases are reported and studied numerically. The stability of the steady-state solution at the selected worst resonance case is investigated applying Runge-Kutta fourth order method and frequency response equations via Matlab 7.0 and Maple11. Time delay absorber is effective, but within a specified range of time delay. It is the critical factor in selecting such absorber. Time delay absorber is better than the ordinary one as from the effectiveness point of view. The effects of the different absorber parameters on the system behavior and stability are studied numerically. A comparison with the available published work showed a close agreement with some previously published work.

  14. Direct assignment of molecular vibrations via normal mode analysis of the neutron dynamic pair distribution function technique

    International Nuclear Information System (INIS)

    Fry-Petit, A. M.; Sheckelton, J. P.; McQueen, T. M.; Rebola, A. F.; Fennie, C. J.; Mourigal, M.; Valentine, M.; Drichko, N.

    2015-01-01

    For over a century, vibrational spectroscopy has enhanced the study of materials. Yet, assignment of particular molecular motions to vibrational excitations has relied on indirect methods. Here, we demonstrate that applying group theoretical methods to the dynamic pair distribution function analysis of neutron scattering data provides direct access to the individual atomic displacements responsible for these excitations. Applied to the molecule-based frustrated magnet with a potential magnetic valence-bond state, LiZn 2 Mo 3 O 8 , this approach allows direct assignment of the constrained rotational mode of Mo 3 O 13 clusters and internal modes of MoO 6 polyhedra. We anticipate that coupling this well known data analysis technique with dynamic pair distribution function analysis will have broad application in connecting structural dynamics to physical properties in a wide range of molecular and solid state systems

  15. Anharmonicity Rise the Thermal Conductivity in Amorphous Silicon

    Science.gov (United States)

    Lv, Wei; Henry, Asegun

    We recently proposed a new method called Direct Green-Kubo Modal Analysis (GKMA) method, which has been shown to calculate the thermal conductivity (TC) of several amorphous materials accurately. A-F method has been widely used for amorphous materials. However, researchers have found out that it failed on several different materials. The missing component of A-F method is the harmonic approximation and considering only the interactions of modes with similar frequencies, which neglect interactions of modes with large frequency difference. On the contrary, GKMA method, which is based on molecular dynamics, intrinsically includes all types of phonon interactions. In GKMA method, each mode's TC comes from both mode self-correlations (autocorrelations) and mode-mode correlations (crosscorrelations). We have demonstrated that the GKMA predicted TC of a-Si from Tersoff potential is in excellent agreement with one of experimental results. In this work, we will present the GKMA applications on a-Si using multiple potentials and gives us more insight of the effect of anharmonicity on the TC of amorphous silicon. This research was supported Intel grant AGMT DTD 1-15-13 and computational resources by NSF supported XSEDE resources under allocations DMR130105 and TG- PHY130049.

  16. Chromophore-Dependent Intramolecular Exciton-Vibrational Coupling in the FMO Complex: Quantification and Importance for Exciton Dynamics.

    Science.gov (United States)

    Padula, Daniele; Lee, Myeong H; Claridge, Kirsten; Troisi, Alessandro

    2017-11-02

    In this paper, we adopt an approach suitable for monitoring the time evolution of the intramolecular contribution to the spectral density of a set of identical chromophores embedded in their respective environments. We apply the proposed method to the Fenna-Matthews-Olson (FMO) complex, with the objective to quantify the differences among site-dependent spectral densities and the impact of such differences on the exciton dynamics of the system. Our approach takes advantage of the vertical gradient approximation to reduce the computational demands of the normal modes analysis. We show that the region of the spectral density that is believed to strongly influence the exciton dynamics changes significantly in the timescale of tens of nanoseconds. We then studied the impact of the intramolecular vibrations on the exciton dynamics by considering a model of FMO in a vibronic basis and neglecting the interaction with the environment to isolate the role of the intramolecular exciton-vibration coupling. In agreement with the assumptions in the literature, we demonstrate that high frequency modes at energy much larger than the excitonic energy splitting have negligible influence on exciton dynamics despite the large exciton-vibration coupling. We also find that the impact of including the site-dependent spectral densities on exciton dynamics is not very significant, indicating that it may be acceptable to apply the same spectral density on all sites. However, care needs to be taken for the description of the exciton-vibrational coupling in the low frequency part of intramolecular modes because exciton dynamics is more susceptible to low frequency modes despite their small Huang-Rhys factors.

  17. Theory of vibration protection

    CERN Document Server

    Karnovsky, Igor A

    2016-01-01

    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...

  18. Carrier dynamics and surface vibration-assisted Auger recombination in porous silicon

    Science.gov (United States)

    Zakar, Ammar; Wu, Rihan; Chekulaev, Dimitri; Zerova, Vera; He, Wei; Canham, Leigh; Kaplan, Andrey

    2018-04-01

    Excitation and recombination dynamics of the photoexcited charge carriers in porous silicon membranes were studied using a femtosecond pump-probe technique. Near-infrared pulses (800 nm, 60 fs) were used for the pump while, for the probe, we employed different wavelengths in the range between 3.4 and 5 μ m covering the medium wavelength infrared range. The data acquired in these experiments consist of simultaneous measurements of the transmittance and reflectance as a function of the delay time between the pump and probe for different pump fluences and probe wavelengths. To evaluate the results, we developed an optical model based on the two-dimensional Maxwell-Garnett formula, incorporating the free-carrier Drude contribution and nonuniformity of the excitation by the Wentzel-Kramers-Brillouin model. This model allowed the retrieval of information about the carrier density as a function of the pump fluence, time, and wavelength. The carrier density data were analyzed to reveal that the recombination dynamics is governed by Shockley-Read-Hall and Auger processes, whereas the diffusion has an insignificant contribution. We show that, in porous silicon samples, the Auger recombination process is greatly enhanced at the wavelength corresponding to the infrared-active vibrational modes of the molecular impurities on the surface of the pores. This observation of surface-vibration-assisted Auger recombination is not only for porous silicon in particular, but for low-dimension and bulk semiconductors in general. We estimate the time constants of Shockley-Read-Hall and Auger processes, and demonstrate their wavelength dependence for the excited carrier density in the range of 1018-10191 /cm3 . We demonstrate that both processes are enhanced by up to three orders of magnitude with respect to the bulk counterpart. In addition, we provide a plethora of the physical parameters evaluated from the experimental data, such as the dielectric function and its dependence on the

  19. Dynamic analysis and vibration testing of CFRP drive-line system used in heavy-duty machine tool

    Directory of Open Access Journals (Sweden)

    Mo Yang

    2018-03-01

    Full Text Available Low critical rotary speed and large vibration in the metal drive-line system of heavy-duty machine tool affect the machining precision seriously. Replacing metal drive-line with the CFRP drive-line can effectively solve this problem. Based on the composite laminated theory and the transfer matrix method (TMM, this paper puts forward a modified TMM to analyze dynamic characteristics of CFRP drive-line system. With this modified TMM, the CFRP drive-line of a heavy vertical miller is analyzed. And the finite element modal analysis model of the shafting is established. The results of the modified TMM and finite element analysis (FEA show that the modified TMM can effectively predict the critical rotary speed of CFRP drive-line. And the critical rotary speed of CFRP drive-line is 20% higher than that of the original metal drive-line. Then, the vibration of the CFRP and the metal drive-line were tested. The test results show that application of the CFRP drive shaft in the drive-line can effectively reduce the vibration of the heavy-duty machine tool. Keywords: CFRP drive-line system, Dynamic behavior, Transfer matrix, Vibration measurement

  20. Nonlinear Dynamic Analysis on the Rain-Wind-Induced Vibration of Cable Considering the Equilibrium Position of Rivulet

    Directory of Open Access Journals (Sweden)

    Xijun Liu

    2013-01-01

    Full Text Available The nonlinear dynamic behavior of rain-wind-induced vibration of inclined cable is investigated with the consideration of the equilibrium position of the moving rivulet. The partial differential governing equations of three-degree-of-freedom on the model of rain-wind-induced cable vibration are established, which are proposed for describing the nonlinear interactions among the in-plane, out-of-plane vibration of the cable and the oscillation of the moving rivulet. The Galerkin method is applied to discretize the partial differential governing equations. The approximately analytic solution is obtained by using the method of averaging. The unique correspondence between the wind and the equilibrium position of the rivulet is ascertained. The presence of rivulet at certain positions on the surface of cable is then proved to be one of the trigger for wind-rain-induced cable vibration. The nonlinear dynamic phenomena of the inclined cable subjected to wind and rain turbulence are then studied by varying the parameters including mean wind velocity, Coulomb damping force, damping ratio, the span length, and the initial tension of the inclined cable on the model. The jump phenomenon is also observed which occurs when there are multiple solutions in the system.

  1. Anharmonic correlated Debye model high-order expanded interatomic effective potential and Debye-Waller factors of bcc crystals

    Energy Technology Data Exchange (ETDEWEB)

    Van Hung, Nguyen, E-mail: hungnv@vnu.edu.vn [Department of Physics, Hanoi University of Science, 334 Nguyen Trai, Thanh Xuan, Hanoi (Viet Nam); Hue, Trinh Thi [Department of Physics, Hanoi University of Science, 334 Nguyen Trai, Thanh Xuan, Hanoi (Viet Nam); Khoa, Ha Dang [School of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet, Hanoi (Viet Nam); Vuong, Dinh Quoc [Quang Ninh Education & Training Department, Nguyen Van Cu, Ha Long, Quang Ninh (Viet Nam)

    2016-12-15

    High-order expanded interatomic effective potential and Debye-Waller factors (DWFs) for local vibrational amplitudes in X-ray absorption fine structure (XAFS) of bcc crystals have been studied based on the anharmonic correlated Debye model. DWFs are presented in terms of cumulant expansion up to the fourth order and the many-body effects are taken into account in the present one-dimensional model based on the first shell near neighbor contribution approach used in the derivations of the anharmonic effective potential and XAFS cumulants where Morse potential is assumed to describe the single-pair atomic interaction. Analytical expressions for the dispersion relation, correlated Debye frequency and temperature and four first temperature-dependent XAFS cumulants have been derived based on the many-body perturbation approach. Thermodynamic properties and anharmonic effects in XAFS of bcc crystals described by the obtained cumulants have been in detail discussed. The advantage and efficiency of the present theory are illustrated by good agreement of the numerical results for Mo, Fe and W with experiment.

  2. Does ℏ play a role in multidimensional spectroscopy? Reduced hierarchy equations of motion approach to molecular vibrations.

    Science.gov (United States)

    Sakurai, Atsunori; Tanimura, Yoshitaka

    2011-04-28

    To investigate the role of quantum effects in vibrational spectroscopies, we have carried out numerically exact calculations of linear and nonlinear response functions for an anharmonic potential system nonlinearly coupled to a harmonic oscillator bath. Although one cannot carry out the quantum calculations of the response functions with full molecular dynamics (MD) simulations for a realistic system which consists of many molecules, it is possible to grasp the essence of the quantum effects on the vibrational spectra by employing a model Hamiltonian that describes an intra- or intermolecular vibrational motion in a condensed phase. The present model fully includes vibrational relaxation, while the stochastic model often used to simulate infrared spectra does not. We have employed the reduced quantum hierarchy equations of motion approach in the Wigner space representation to deal with nonperturbative, non-Markovian, and nonsecular system-bath interactions. Taking the classical limit of the hierarchy equations of motion, we have obtained the classical equations of motion that describe the classical dynamics under the same physical conditions as in the quantum case. By comparing the classical and quantum mechanically calculated linear and multidimensional spectra, we found that the profiles of spectra for a fast modulation case were similar, but different for a slow modulation case. In both the classical and quantum cases, we identified the resonant oscillation peak in the spectra, but the quantum peak shifted to the red compared with the classical one if the potential is anharmonic. The prominent quantum effect is the 1-2 transition peak, which appears only in the quantum mechanically calculated spectra as a result of anharmonicity in the potential or nonlinearity of the system-bath coupling. While the contribution of the 1-2 transition is negligible in the fast modulation case, it becomes important in the slow modulation case as long as the amplitude of the

  3. Designing a hand rest tremor dynamic vibration absorber using H{sub 2} optimization method

    Energy Technology Data Exchange (ETDEWEB)

    Rahnavard, Mostafa; Dizaji, Ahmad F. [Tehran University, Tehran (Iran, Islamic Republic of); Hashemi, Mojtaba [Amirkabir University, Tehran (Iran, Islamic Republic of); Faramand, Farzam [Sharif University, Tehran (Iran, Islamic Republic of)

    2014-05-15

    An optimal single DOF dynamic absorber is presented. A tremor has a random nature and then the system is subjected to a random excitation instead of a sinusoidal one; so the H{sub 2} optimization criterion is probably more desirable than the popular H{sub ∞} optimization method and was implemented in this research. The objective of H{sub 2} optimization criterion is to reduce the total vibration energy of the system for overall frequencies. An objective function, considering the elbow joint angle, θ {sub 2}, tremor suppression as the main goal, was selected. The optimization was done by minimization of this objective function. The optimal system, including the absorber, performance was analyzed in both time and frequency domains. Implementing the optimal absorber, the frequency response amplitude of θ{sub 2} was reduced by more than 98% and 80% at the first and second natural frequencies of the primary system, respectively. A reduction of more than 94% and 78%, was observed for the shoulder joint angle, θ{sub 1}. The objective function also decreased by more than 46%. Then, two types of random inputs were considered. For the first type, θ{sub 1} and θ {sub 2} revealed 60% and 39% reduction in their rms values, whereas for the second type, 33% and 50% decrease was observed.

  4. Designing a hand rest tremor dynamic vibration absorber using H2 optimization method

    International Nuclear Information System (INIS)

    Rahnavard, Mostafa; Dizaji, Ahmad F.; Hashemi, Mojtaba; Faramand, Farzam

    2014-01-01

    An optimal single DOF dynamic absorber is presented. A tremor has a random nature and then the system is subjected to a random excitation instead of a sinusoidal one; so the H 2 optimization criterion is probably more desirable than the popular H ∞ optimization method and was implemented in this research. The objective of H 2 optimization criterion is to reduce the total vibration energy of the system for overall frequencies. An objective function, considering the elbow joint angle, θ 2 , tremor suppression as the main goal, was selected. The optimization was done by minimization of this objective function. The optimal system, including the absorber, performance was analyzed in both time and frequency domains. Implementing the optimal absorber, the frequency response amplitude of θ 2 was reduced by more than 98% and 80% at the first and second natural frequencies of the primary system, respectively. A reduction of more than 94% and 78%, was observed for the shoulder joint angle, θ 1 . The objective function also decreased by more than 46%. Then, two types of random inputs were considered. For the first type, θ 1 and θ 2 revealed 60% and 39% reduction in their rms values, whereas for the second type, 33% and 50% decrease was observed.

  5. Vibrational dynamics of icosahedrally symmetric biomolecular assemblies compared with predictions based on continuum elasticity.

    Science.gov (United States)

    Yang, Zheng; Bahar, Ivet; Widom, Michael

    2009-06-03

    Coarse-grained elastic network models elucidate the fluctuation dynamics of proteins around their native conformations. Low-frequency collective motions derived by simplified normal mode analysis are usually involved in biological function, and these motions often possess noteworthy symmetries related to the overall shape of the molecule. Here, insights into these motions and their frequencies are sought by considering continuum models with appropriate symmetry and boundary conditions to approximately represent the true atomistic molecular structure. We solve the elastic wave equations analytically for the case of spherical symmetry, yielding a symmetry-based classification of molecular motions together with explicit predictions for their vibrational frequencies. We address the case of icosahedral symmetry as a perturbation to the spherical case. Applications to lumazine synthase, satellite tobacco mosaic virus, and brome mosaic virus show that the spherical elastic model efficiently provides insights on collective motions that are otherwise obtained by detailed elastic network models. A major utility of the continuum models is the possibility of estimating macroscopic material properties such as the Young's modulus or Poisson's ratio for different types of viruses.

  6. Dynamic Characteristics of Flow Induced Vibration in a Rotor-Seal System

    Directory of Open Access Journals (Sweden)

    Nan Zhang

    2011-01-01

    Full Text Available Flow induced vibration is an important factor affecting the performance of the rotor-seal system. From the point of view of flow induced vibration, the nonlinear models of the rotor-seal system are presented for the analysis of the fluid force, which is induced by the interaction between the unstable fluid flow in the seal and the vibrating rotor. The nonlinear characteristics of flow induced vibration in the rotor-seal system are analyzed, and the nonlinear phenomena in the unbalanced rotor-seal system are investigated using the nonlinear models. Various nonlinear phenomena of flow induced vibration in the rotor-seal system, such as synchronization phenomenon and amplitude mutation, are reproduced.

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

    Science.gov (United States)

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

    2016-11-01

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

  8. Anharmonic effects in the quantum cluster equilibrium method

    Science.gov (United States)

    von Domaros, Michael; Perlt, Eva

    2017-03-01

    The well-established quantum cluster equilibrium (QCE) model provides a statistical thermodynamic framework to apply high-level ab initio calculations of finite cluster structures to macroscopic liquid phases using the partition function. So far, the harmonic approximation has been applied throughout the calculations. In this article, we apply an important correction in the evaluation of the one-particle partition function and account for anharmonicity. Therefore, we implemented an analytical approximation to the Morse partition function and the derivatives of its logarithm with respect to temperature, which are required for the evaluation of thermodynamic quantities. This anharmonic QCE approach has been applied to liquid hydrogen chloride and cluster distributions, and the molar volume, the volumetric thermal expansion coefficient, and the isobaric heat capacity have been calculated. An improved description for all properties is observed if anharmonic effects are considered.

  9. Quantum versus semiclassical description of selftrapping: anharmonic effects

    International Nuclear Information System (INIS)

    Raghavan, S.; Bishop, A.R.; Kenkre, V.M.

    1998-09-01

    Selftrapping has been traditionally studied on the assumption that quasiparticles interact with harmonic phonons and that this interaction is linear in the displacement of the phonon. To complement recent semiclassical studies of anharmonicity and nonlinearity in this context, we present below a fully quantum mechanical analysis of a two-site system, where the oscillator is described by a tunably anharmonic potential, with a square well with infinite walls and the harmonic potential as its extreme limits, and wherein the interaction is nonlinear in the oscillator displacement. We find that even highly anharmonic polarons behave similar to their harmonic counterparts in that selftrapping is preserved for long times in the limit of strong coupling, and that the polaronic tunneling time scale depends exponentially on the polaron binding energy. Further, in agreement with earlier results related to harmonic polarons, the semiclassical approximation agrees with the full quantum result in the massive oscillator limit of small oscillator frequency and strong quasiparticle-oscillator coupling. (author)

  10. Vibrational relaxation dynamics of SD molecules in As2S3: Observation of an anomalous isotope effect

    International Nuclear Information System (INIS)

    Engholm, J.R.; Happek, U.; Rella, C.W.

    1995-01-01

    It is generally assumed that the vibrational relaxation of molecular impurities in crystals and glasses mainly depends on the order of the decay process, with lower order processes leading to more rapid relaxation (a behavior that is known under the term open-quotes gap-lawclose quotes). Here we present measurements that contradict this assumption. Using high intensity psec pulses of the Stanford FEL we measured the relaxation rate of the SD vibrational stretch mode (at a frequency of 1800 cm) by applying a pump-probe technique. We find relaxation rates on the order of 2x10 9 sec -1 , which are a factor of 2 lower than those found for the isotope molecule SH (at a frequency of about 2500 cm - 1 ) in the same host 1 . We recall that the relaxation of the SD vibrational stretch mode is controlled by a lower order process as compared to the SH molecule, which is due to the smaller number of host vibrational quanta to match the energy of the stretch mode; a fact we have confirmed experimentally by temperature dependent relaxation measurements. Thus our remits are in marked contrast to the so-called open-quotes Gap-Lawclose quotes and emphasize the importance of the molecule - host coupling in the relaxation dynamics

  11. Wind Turbine Loads Induced by Terrain and Wakes: An Experimental Study through Vibration Analysis and Computational Fluid Dynamics

    Directory of Open Access Journals (Sweden)

    Francesco Castellani

    2017-11-01

    Full Text Available A wind turbine is a very well-known archetype of energy conversion system working at non-stationary regimes. Despite this, a deep mechanical comprehension of wind turbines operating in complicated conditions is still challenging, especially as regards the analysis of experimental data. In particular, wind turbines in complex terrain represent a very valuable testing ground because of the possible combination of wake effects among nearby turbines and flow accelerations caused by the terrain morphology. For these reasons, in this work, a cluster of four full-scale wind turbines from a very complex site is studied. The object of investigation is vibrations, at the level of the structure (tower and drive-train. Data collected by the on-board condition monitoring system are analyzed and interpreted in light of the knowledge of wind conditions and operating parameters collected by the Supervisory Control And Data Acquisition (SCADA. A free flow Computational Fluid Dynamics (CFD simulation is also performed, and it allows one to better interpret the vibration analysis. The main outcome is the interpretation of how wakes and flow turbulences appear in the vibration signals, both at the structural level and at the drive-train level. Therefore, this wind to gear approach builds a connection between flow phenomena and mechanical phenomena in the form of vibrations, representing a precious tool for assessing loads in different working conditions.

  12. On the nature of highly vibrationally excited states of thiophosgene

    Indian Academy of Sciences (India)

    Understanding the nature of the highly excited molecu- lar eigenstates is equivalent to deciphering the mecha- nism of intramolecular vibrational energy redistribution. (IVR) occurring in the molecule.1 However, the assign- ment of eigenstates is far from simple. The existence of and interplay of several strong anharmonic ...

  13. The anharmonic phonon decay rate in group-III nitrides

    International Nuclear Information System (INIS)

    Srivastava, G P

    2009-01-01

    Measured lifetimes of hot phonons in group-III nitrides have been explained theoretically by considering three-phonon anharmonic interaction processes. The basic ingredients of the theory include full phonon dispersion relations obtained from the application of an adiabatic bond charge model and crystal anharmonic potential within the isotropic elastic continuum model. The role of various decay routes, such as Klemens, Ridley, Vallee-Bogani and Barman-Srivastava channels, in determining the lifetimes of the Raman active zone-centre longitudinal optical (LO) modes in BN (zincblende structure) and A 1 (LO) modes in AlN, GaN and InN (wurtzite structure) has been quantified.

  14. Exact solutions and ladder operators for a new anharmonic oscillator

    International Nuclear Information System (INIS)

    Dong Shihai; Sun Guohua; Lozada-Cassou, M.

    2005-01-01

    In this Letter, we propose a new anharmonic oscillator and present the exact solutions of the Schrodinger equation with this oscillator. The ladder operators are established directly from the normalized radial wave functions and used to evaluate the closed expressions of matrix elements for some related functions. Some comments are made on the general calculation formula and recurrence relation for off-diagonal matrix elements. Finally, we show that this anharmonic oscillator possesses a hidden symmetry between E(r) and E(ir) by substituting r->ir

  15. Effects of zero point vibration on the reaction dynamics of water dimer cations following ionization.

    Science.gov (United States)

    Tachikawa, Hiroto

    2017-06-30

    Reactions of water dimer cation (H2O)2+ following ionization have been investigated by means of a direct ab initio molecular dynamics method. In particular, the effects of zero point vibration and zero point energy (ZPE) on the reaction mechanism were considered in this work. Trajectories were run on two electronic potential energy surfaces (PESs) of (H2O)2+: ground state ( 2 A″-like state) and the first excited state ( 2 A'-like state). All trajectories on the ground-state PES lead to the proton-transferred product: H 2 O + (Wd)-H 2 O(Wa) → OH(Wd)-H 3 O + (Wa), where Wd and Wa refer to the proton donor and acceptor water molecules, respectively. Time of proton transfer (PT) varied widely from 15 to 40 fs (average time of PT = 30.9 fs). The trajectories on the excited-state PES gave two products: an intermediate complex with a face-to-face structure (H 2 O-OH 2 ) + and a PT product. However, the proton was transferred to the opposite direction, and the reverse PT was found on the excited-state PES: H 2 O(Wd)-H 2 O + (Wa) → H 3 O + (Wd)-OH(Wa). This difference occurred because the ionizing water molecule in the dimer switched between the ground and excited states. The reaction mechanism of (H2O)2+ and the effects of ZPE are discussed on the basis of the results. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  16. Dynamic modeling and vibration characteristics analysis of the aero-engine dual-rotor system with Fan blade out

    Science.gov (United States)

    Yu, Pingchao; Zhang, Dayi; Ma, Yanhong; Hong, Jie

    2018-06-01

    Fan Blade Out (FBO) from a running rotor of the turbofan engine will not only introduce the sudden unbalance and inertia asymmetry into the rotor, but also apply large impact load and induce rotor-to-stator rubbing on the rotor, which makes the mass, gyroscopic and stiffness matrixes of the dynamic equation become time-varying and highly nonlinear, consequently leads to the system's complicated vibration. The dynamic analysis of the aero-engine rotor system is one essential requirement of the authorities and is vital to the aero-engine's safety. The paper aims at studying the dynamic responses of the complicated dual-rotor systems at instantaneous and windmilling statuses when FBO event occurs. The physical process and mechanical characteristics of the FBO event are described qualitatively, based on which the dynamic modeling for an aero-engine dual-rotor system is carried out considering several excitations caused by FBO. Meanwhile the transient response during the instantaneous status and steady-state response at the windmilling status are obtained. The results reveal that the sudden unbalance can induce impact load to the rotor, and lead to the sharp increase of the vibration amplitude and reaction force. The rub-impact will apply constraint effects on the rotor and restrict the transient vibration amplitude, while the inertia asymmetry has little influence on the transient response. When the rotor with huge unbalance operates at windmilling status, the rub-impact turns to be the main factor determining the rotor's dynamic behavior, and several potential motion states, such as instable dry whip, intermittent rubbing and synchronous full annular rubbing would happen on certain conditions.

  17. Thermal and vibration dynamic analysis of an induction motor using optical fiber Bragg gratings

    Science.gov (United States)

    Sousa, Kleiton d. M.; Dreyer, Uilian J.; Martelli, Cicero; Cardozo da Silva, Jean Carlos

    2015-09-01

    In this paper it is presented the results of temperature and vibration measurements in a Three-phase Induction Motor (TIM) running at no-load condition. Vibration and temperature analysis are the most successful techniques used for condition monitoring of induction motors. The vibration is measured using two FBGs installed inside of the motor between two subsequent stator teeth. The motor spectrum of vibration when power is at 60 Hz presents the frequencies 60 Hz, 120 Hz, 180 Hz, and 240 Hz as theoretically expected. For the temperature measurement two FBGs are encapsulated in an alumina tube fixed along the stator. The results show 0.9°C difference between the two FBG caused by the motor ventilation nearer of one FBG. These measurements can be used to determine TIM parameters and still be predictive maintenance tool.

  18. A High-Speed Vision-Based Sensor for Dynamic Vibration Analysis Using Fast Motion Extraction Algorithms

    Directory of Open Access Journals (Sweden)

    Dashan Zhang

    2016-04-01

    Full Text Available The development of image sensor and optics enables the application of vision-based techniques to the non-contact dynamic vibration analysis of large-scale structures. As an emerging technology, a vision-based approach allows for remote measuring and does not bring any additional mass to the measuring object compared with traditional contact measurements. In this study, a high-speed vision-based sensor system is developed to extract structure vibration signals in real time. A fast motion extraction algorithm is required for this system because the maximum sampling frequency of the charge-coupled device (CCD sensor can reach up to 1000 Hz. Two efficient subpixel level motion extraction algorithms, namely the modified Taylor approximation refinement algorithm and the localization refinement algorithm, are integrated into the proposed vision sensor. Quantitative analysis shows that both of the two modified algorithms are at least five times faster than conventional upsampled cross-correlation approaches and achieve satisfactory error performance. The practicability of the developed sensor is evaluated by an experiment in a laboratory environment and a field test. Experimental results indicate that the developed high-speed vision-based sensor system can extract accurate dynamic structure vibration signals by tracking either artificial targets or natural features.

  19. Influence of light-induced conical intersection on the photodissociation dynamics of D2(+) starting from individual vibrational levels.

    Science.gov (United States)

    Halász, Gábor J; Csehi, András; Vibók, Ágnes; Cederbaum, Lorenz S

    2014-12-26

    Previous works have shown that dressing of diatomic molecules by standing or by running laser waves gives rise to the appearance of so-called light-induced conical intersections (LICIs). Because of the strong nonadiabatic couplings, the existence of such LICIs may significantly change the dynamical properties of a molecular system. In our former paper (J. Phys. Chem. A 2013, 117, 8528), the photodissociation dynamics of the D(2)(+) molecule were studied in the LICI framework starting the initial vibrational nuclear wave packet from the superposition of all the vibrational states initially produced by ionizing D(2). The present work complements our previous investigation by letting the initial nuclear wave packets start from different individual vibrational levels of D(2)(+), in particular, above the energy of the LICI. The kinetic energy release spectra, the total dissociation probabilities, and the angular distributions of the photofragments are calculated and discussed. An interesting phenomenon has been found in the spectra of the photofragments. Applying the light-induced adiabatic picture supported by LICI, explanations are given for the unexpected structure of the spectra.

  20. Vibrational spectra and crystal lattice dynamics of hexahydrates of zinc potassium and ammonium sulfates

    Science.gov (United States)

    Barashkov, M. V.; Komyak, A. I.; Shashkov, S. N.

    2000-03-01

    The IR spectra and polarized Raman spectra of crystals of hexahydrates of zinc potassium and ammonium sulfates have been obtained experimentally at 93 K and at room temperature. The frequencies and modes of normal vibrations of the octahedral complex [Zn(H2O)6]2+ have been calculated. The assignment of the observed lines of the internal and external vibrations of the crystal cell has been made by calculations and by factor-group analysis.

  1. Spectra-structure correlations in NIR region: Spectroscopic and anharmonic DFT study of n-hexanol, cyclohexanol and phenol

    Science.gov (United States)

    Beć, Krzysztof B.; Grabska, Justyna; Czarnecki, Mirosław A.

    2018-05-01

    We investigated near-infrared (7500-4000 cm-1) spectra of n-hexanol, cyclohexanol and phenol in CCl4 (0.2 M) by using anharmonic quantum calculations. These molecules represent three major kinds of alcohols; linear and cyclic aliphatic, and aromatic ones. Vibrational second-order perturbation theory (VPT2) was employed to calculate the first overtones and binary combination modes and to reproduce the experimental NIR spectra. The level of conformational flexibility of these three alcohols varies from one stable conformer of phenol through four conformers of cyclohexanol to few hundreds conformers in the case of n-hexanol. To take into account the most relevant conformational population of n-hexanol, a systematic conformational search was performed. Accurate reproduction of the experimental NIR spectra was achieved and detailed spectra-structure correlations were obtained for these three alcohols. VPT2 approach provides less reliable description of highly anharmonic modes, i.e. OH stretching. In the present work this limitation was manifested in erroneous results yielded by VPT2 for 2νOH mode of cyclohexanol. To study the anharmonicity of this mode we solved the corresponding time-independent Schrödinger equation based on a dense-grid probing of the relevant vibrational potential. These results allowed for significant improvement of the agreement between the calculated and experimental 2νOH band of cyclohexanol. Various important biomolecules include similar structural units to the systems investigated here. A detailed knowledge on spectral properties of these three types of alcohols is therefore essential for advancing our understanding of NIR spectroscopy of biomolecules.

  2. Dynamic analysis of ITER tokamak. Based on results of vibration test using scaled model

    International Nuclear Information System (INIS)

    Takeda, Nobukazu; Kakudate, Satoshi; Nakahira, Masataka

    2005-01-01

    The vibration experiments of the support structures with flexible plates for the ITER major components such as toroidal field coil (TF coil) and vacuum vessel (VV) were performed using small-sized flexible plates aiming to obtain its basic mechanical characteristics such as dependence of the stiffness on the loading angle. The experimental results were compared with the analytical ones in order to estimate an adequate analytical model for ITER support structure with flexible plates. As a result, the bolt connection of the flexible plates on the base plate strongly affected on the stiffness of the flexible plates. After studies of modeling the connection of the bolts, it is found that the analytical results modeling the bolts with finite stiffness only in the axial direction and infinite stiffness in the other directions agree well with the experimental ones. Based on this, numerical analysis regarding the actual support structure of the ITER VV and TF coil was performed. The support structure composed of flexible plates and connection bolts was modeled as a spring composed of only two spring elements simulating the in-plane and out-of-plane stiffness of the support structure with flexible plates including the effect of connection bolts. The stiffness of both spring models for VV and TF coil agree well with that of shell models, simulating actual structures such as flexible plates and connection bolts based on the experimental results. It is therefore found that the spring model with the only two values of stiffness enables to simplify the complicated support structure with flexible plates for the dynamic analysis of the VV and TF coil. Using the proposed spring model, the dynamic analysis of the VV and TF coil for the ITER were performed to estimate the integrity under the design earthquake. As a result, it is found that the maximum relative displacement of 8.6 mm between VV and TF coil is much less than 100 mm, so that the integrity of the VV and TF coil of the

  3. β-Isocyanoalanine as an IR probe: comparison of vibrational dynamics between isonitrile and nitrile-derivatized IR probes.

    Science.gov (United States)

    Maj, Michał; Ahn, Changwoo; Kossowska, Dorota; Park, Kwanghee; Kwak, Kyungwon; Han, Hogyu; Cho, Minhaeng

    2015-05-07

    An infrared (IR) probe based on isonitrile (NC)-derivatized alanine 1 was synthesized and the vibrational properties of its NC stretching mode were investigated using FTIR and femtosecond IR pump-probe spectroscopy. It is found that the NC stretching mode is very sensitive to the hydrogen-bonding ability of solvent molecules. Moreover, its transition dipole strength is larger than that of nitrile (CN) in nitrile-derivatized IR probe 2. The vibrational lifetime of the NC stretching mode is found to be 5.5 ± 0.2 ps in both D2O and DMF solvents, which is several times longer than that of the azido (N3) stretching mode in azido-derivatized IR probe 3. Altogether these properties suggest that the NC group can be a very promising sensing moiety of IR probes for studying the solvation structure and dynamics of biomolecules.

  4. Vibrational Spectroscopy and Astrobiology

    Science.gov (United States)

    Chaban, Galina M.; Kwak, D. (Technical Monitor)

    2001-01-01

    Role of vibrational spectroscopy in solving problems related to astrobiology will be discussed. Vibrational (infrared) spectroscopy is a very sensitive tool for identifying molecules. Theoretical approach used in this work is based on direct computation of anharmonic vibrational frequencies and intensities from electronic structure codes. One of the applications of this computational technique is possible identification of biological building blocks (amino acids, small peptides, DNA bases) in the interstellar medium (ISM). Identifying small biological molecules in the ISM is very important from the point of view of origin of life. Hybrid (quantum mechanics/molecular mechanics) theoretical techniques will be discussed that may allow to obtain accurate vibrational spectra of biomolecular building blocks and to create a database of spectroscopic signatures that can assist observations of these molecules in space. Another application of the direct computational spectroscopy technique is to help to design and analyze experimental observations of ice surfaces of one of the Jupiter's moons, Europa, that possibly contains hydrated salts. The presence of hydrated salts on the surface can be an indication of a subsurface ocean and the possible existence of life forms inhabiting such an ocean.

  5. Variational random phase approximation for the anharmonic oscillator

    International Nuclear Information System (INIS)

    Dukelsky, J.; Schuck, P.

    1990-04-01

    The recently derived Variational Random Phase Approximation is examined using the anharmonic oscillator model. Special attention is paid to the ground state RPA wave function and the convergence of the proposed truncation scheme to obtain the diagonal density matrix. Comparison with the standard Coupled Cluster method is made

  6. Spherical anharmonic oscillator in self-similar approximation

    International Nuclear Information System (INIS)

    Yukalova, E.P.; Yukalov, V.I.

    1992-01-01

    The method of self-similar approximation is applied here for calculating the eigenvalues of the three-dimensional spherical anharmonic oscillator. The advantage of this method is in its simplicity and high accuracy. The comparison with other known analytical methods proves that this method is more simple and accurate. 25 refs

  7. Harmonic and Anharmonic Behaviour of a Simple Oscillator

    Science.gov (United States)

    O'Shea, Michael J.

    2009-01-01

    We consider a simple oscillator that exhibits harmonic and anharmonic regimes and analyse its behaviour over the complete range of possible amplitudes. The oscillator consists of a mass "m" fixed at the midpoint of a horizontal rope. For zero initial rope tension and small amplitude the period of oscillation, tau, varies as tau is approximately…

  8. Local vibrational dynamics of hematite (α-Fe{sub 2}O{sub 3}) studied by extended x-ray absorption fine structure and molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Sanson, A., E-mail: andrea.sanson@unipd.it [Dipartimento di Fisica e Astronomia - Università di Padova, Padova (Italy); Mathon, O.; Pascarelli, S. [ESRF - European Synchrotron Radiation Facility, Grenoble (France)

    2014-06-14

    The local vibrational dynamics of hematite (α-Fe{sub 2}O{sub 3}) has been investigated by temperature-dependent extended x-ray absorption fine structure spectroscopy and molecular dynamics simulations. The local dynamics of both the short and long nearest-neighbor Fe–O distances has been singled out, i.e., their local thermal expansion and the parallel and perpendicular mean-square relative atomic displacements have been determined, obtaining a partial agreement with molecular dynamics. No evidence of the Morin transition has been observed. More importantly, the strong anisotropy of relative thermal vibrations found for the short Fe–O distance has been related to its negative thermal expansion. The differences between the local dynamics of short and long Fe–O distances are discussed in terms of projection and correlation of atomic motion. As a result, we can conclude that the short Fe–O bond is stiffer to stretching and softer to bending than the long Fe–O bond.

  9. Multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) approach to the correlated exciton-vibrational dynamics in the FMO complex

    Energy Technology Data Exchange (ETDEWEB)

    Schulze, Jan; Kühn, Oliver, E-mail: oliver.kuehn@uni-rostock.de [Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock (Germany); Shibl, Mohamed F., E-mail: mfshibl@qu.edu.qa; Al-Marri, Mohammed J. [Gas Processing Center, College of Engineering, Qatar University, P.O. Box 2713, Doha (Qatar)

    2016-05-14

    The coupled quantum dynamics of excitonic and vibrational degrees of freedom is investigated for high-dimensional models of the Fenna-Matthews-Olson complex. This includes a seven- and an eight-site model with 518 and 592 harmonic vibrational modes, respectively. The coupling between local electronic transitions and vibrations is described within the Huang-Rhys model using parameters that are obtained by discretization of an experimental spectral density. Different pathways of excitation energy flow are analyzed in terms of the reduced one-exciton density matrix, focussing on the role of vibrational and vibronic excitations. Distinct features due to both competing time scales of vibrational and exciton motion and vibronically assisted transfer are observed. The question of the effect of initial state preparation is addressed by comparing the case of an instantaneous Franck-Condon excitation at a single site with that of a laser field excitation.

  10. Improved non-dimensional dynamic influence function method for vibration analysis of arbitrarily shaped plates with clamped edges

    Directory of Open Access Journals (Sweden)

    Sang-Wook Kang

    2016-03-01

    Full Text Available A new formulation for the non-dimensional dynamic influence function method, which was developed by the authors, is proposed to efficiently extract eigenvalues and mode shapes of clamped plates with arbitrary shapes. Compared with the finite element and boundary element methods, the non-dimensional dynamic influence function method yields highly accurate solutions in eigenvalue analysis problems of plates and membranes including acoustic cavities. However, the non-dimensional dynamic influence function method requires the uneconomic procedure of calculating the singularity of a system matrix in the frequency range of interest for extracting eigenvalues because it produces a non-algebraic eigenvalue problem. This article describes a new approach that reduces the problem of free vibrations of clamped plates to an algebraic eigenvalue problem, the solution of which is straightforward. The validity and efficiency of the proposed method are illustrated through several numerical examples.

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

    Science.gov (United States)

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

    2015-10-01

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

  12. Dynamic analysis and vibration testing of CFRP drive-line system used in heavy-duty machine tool

    Science.gov (United States)

    Yang, Mo; Gui, Lin; Hu, Yefa; Ding, Guoping; Song, Chunsheng

    2018-03-01

    Low critical rotary speed and large vibration in the metal drive-line system of heavy-duty machine tool affect the machining precision seriously. Replacing metal drive-line with the CFRP drive-line can effectively solve this problem. Based on the composite laminated theory and the transfer matrix method (TMM), this paper puts forward a modified TMM to analyze dynamic characteristics of CFRP drive-line system. With this modified TMM, the CFRP drive-line of a heavy vertical miller is analyzed. And the finite element modal analysis model of the shafting is established. The results of the modified TMM and finite element analysis (FEA) show that the modified TMM can effectively predict the critical rotary speed of CFRP drive-line. And the critical rotary speed of CFRP drive-line is 20% higher than that of the original metal drive-line. Then, the vibration of the CFRP and the metal drive-line were tested. The test results show that application of the CFRP drive shaft in the drive-line can effectively reduce the vibration of the heavy-duty machine tool.

  13. Quantum dynamical simulation of photoinduced electron transfer processes in dye-semiconductor systems: theory and application to coumarin 343 at TiO₂.

    Science.gov (United States)

    Li, Jingrui; Kondov, Ivan; Wang, Haobin; Thoss, Michael

    2015-04-10

    A recently developed methodology to simulate photoinduced electron transfer processes at dye-semiconductor interfaces is outlined. The methodology employs a first-principles-based model Hamiltonian and accurate quantum dynamics simulations using the multilayer multiconfiguration time-dependent Hartree approach. This method is applied to study electron injection in the dye-semiconductor system coumarin 343-TiO2. Specifically, the influence of electronic-vibrational coupling is analyzed. Extending previous work, we consider the influence of Dushinsky rotation of the normal modes as well as anharmonicities of the potential energy surfaces on the electron transfer dynamics.

  14. Nuclear fluid dynamics with long-mean-free-path dissipation: Multipole vibrations and isoscalar giant resonance widths

    International Nuclear Information System (INIS)

    Hasse, R.W.; Ghosh, G.

    1982-01-01

    The long-mean-free-path nuclear fluid dynamics is extended to include damping. First the damping stress is derived from the solution of the Boltzmann equation for a breathing spherical container filled with a Fermi gas. Then the corresponding damping force is incorporated into Euler equations of motion and energies and widths of low lying collective resonances are computed as eigenfrequencies of a vibrating nucleus under surface tension and Coulomb potential as well as the high lying isoscalar giant resonances as eigenfrequencies of an elastic nucleus. Maximum damping is obtained if the particle frequency approximately resonates with the wall frequency. Theoretical results are compared with experimental data and future improvements are indicated

  15. Dynamic analysis and vibration testing of CFRP drive-line system used in heavy-duty machine tool

    OpenAIRE

    Mo Yang; Lin Gui; Yefa Hu; Guoping Ding; Chunsheng Song

    2018-01-01

    Low critical rotary speed and large vibration in the metal drive-line system of heavy-duty machine tool affect the machining precision seriously. Replacing metal drive-line with the CFRP drive-line can effectively solve this problem. Based on the composite laminated theory and the transfer matrix method (TMM), this paper puts forward a modified TMM to analyze dynamic characteristics of CFRP drive-line system. With this modified TMM, the CFRP drive-line of a heavy vertical miller is analyzed. ...

  16. Dynamics of rotating and vibrating thin hemispherical shell with mass and damping imperfections and parametrically driven by discrete electrodes

    CSIR Research Space (South Africa)

    Shatalov, M

    2009-05-01

    Full Text Available stream_source_info Shatalov2_2009.pdf.txt stream_content_type text/plain stream_size 22572 Content-Encoding UTF-8 stream_name Shatalov2_2009.pdf.txt Content-Type text/plain; charset=UTF-8 1 DYNAMICS OF ROTATING... AND VIBRATING THIN HEMISPHERICAL SHELL WITH MASS AND DAMPING IMPERFECTIONS AND PARAMETRICALLY DRIVEN BY DISCRETE ELECTRODES Michael Shatalov1,2 and Charlotta Coetzee2 1Sensor Science and Technology (SST) of CSIR Material Science and Manufacturing (MSM...

  17. Coherent dynamics of the localized vibrational modes of hydrogen in CaF2

    NARCIS (Netherlands)

    Wells, J. P. R.; Rella, C. W.; Bradley, I. V.; Galbraith, I.; Pidgeon, C. R.

    2000-01-01

    We report the observation of giant quantum coherence effects in the localized modes of ionized hydrogen in synthetic fluorite. Infrared free induction decay experiments on the substitutional H+ center thew dramatic modulations at negative delay times due to interference between multiple vibrational

  18. Effects of reagent translational and vibrational energy on the dynamics of endothermic reactions

    International Nuclear Information System (INIS)

    Krajnovich, D.; Zhang, Z.; Huisken, F.; Shen, Y.R.; Lee, Y.T.

    1981-07-01

    The endothermic reactions Br + CH 3 I → CH 3 + IBr (ΔH 0 0 = 13 kcal/mole) and Br + CF 3 I → CF 3 + IBr (ΔH 0 0 = 11 kcal/mole) have been studied by the crossed molecular beams method. Detailed center-of-mass contour maps of the IBr product flux as a function of recoil velocity and scattering angle are derived. For both systems it is found that the IBr product is sharply backward scattered with respect to the incident Br dirction, and that most of the available energy goes into product translation. Vibrational enhancement of the Br + CF 3 I reaction was investigated by using the infrared multiphoton absorption process to prepare highly vibrationally excited CF 3 I. At a collision energy of 31 kcal/mole (several times the barrier height), reagent vibrational energy appears to be less effective than an equivalent amount of (additional) translational energy in promoting reaction. More forward scattered IBr is produced in reactions of Br with vibrationally hot CF 3 I

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

    International Nuclear Information System (INIS)

    Chu, P.M.Y.

    1991-10-01

    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 CH 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

  20. Effects of reagent translational and vibrational energy on the dynamics of endothermic reactions

    Energy Technology Data Exchange (ETDEWEB)

    Krajnovich, D.; Zhang, Z.; Huisken, F.; Shen, Y.R.; Lee, Y.T.

    1981-07-01

    The endothermic reactions Br + CH/sub 3/I ..-->.. CH/sub 3/ + IBr (..delta..H/sub 0//sup 0/ = 13 kcal/mole) and Br + CF/sub 3/I ..-->.. CF/sub 3/ + IBr (..delta..H/sub 0//sup 0/ = 11 kcal/mole) have been studied by the crossed molecular beams method. Detailed center-of-mass contour maps of the IBr product flux as a function of recoil velocity and scattering angle are derived. For both systems it is found that the IBr product is sharply backward scattered with respect to the incident Br dirction, and that most of the available energy goes into product translation. Vibrational enhancement of the Br + CF/sub 3/I reaction was investigated by using the infrared multiphoton absorption process to prepare highly vibrationally excited CF/sub 3/I. At a collision energy of 31 kcal/mole (several times the barrier height), reagent vibrational energy appears to be less effective than an equivalent amount of (additional) translational energy in promoting reaction. More forward scattered IBr is produced in reactions of Br with vibrationally hot CF/sub 3/I.

  1. The Shock and Vibration Bulletin. Part 4. Damping and Machinery Dynamics

    Science.gov (United States)

    1983-05-01

    VIBRATION CHALLENGES IN J^.CROELECTRONICS MANUFACTURING Dr. Eric Ungar, Bolt Beranek and Newman, Inc., Cambridge, MA and Colin G. Gordon, Bolt...Modes)," Shock and Vibra- tion Bulletin No. 48, Sept. 1978. B.K. Wada, R. Bamford , and J.A. Garba, "Equivalent Spring-Mass Sys- tems: A Physical

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

    Energy Technology Data Exchange (ETDEWEB)

    Majid, Abdul, E-mail: abdulmajid40@yahoo.com; Bibi, Maryam [University of Gujrat, Department of Physics (Pakistan)

    2017-04-15

    Density functional theory based calculations were performed to study vibrational properties of ceria, titania, and ceria-titania hybrid clusters. The findings revealed the dominance of vibrations related to oxygen when compared to those of metallic atoms in the clusters. In case of hybrid cluster, the softening of normal modes related to exterior oxygen atoms in ceria and softening/hardening of high/low frequency modes related to titania dimmers are observed. The results calculated for monomers conform to symmetry predictions according to which three IR and three Raman active modes were detected for TiO{sub 2}, whereas two IR active and one Raman active modes were observed for CeO{sub 2}. The comparative analysis indicates that the hybrid cluster CeTiO{sub 4} contains simultaneous vibrational fingerprints of the component dimmers. The symmetry, nature of vibrations, IR and Raman activity, intensities, and atomic involvement in different modes of the clusters are described in detail. The study points to engineering of CeTiO{sub 4} to tailor its properties for technological visible region applications in photocatalytic and electrochemical devices.

  3. Vibration of hydraulic machinery

    CERN Document Server

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

    2013-01-01

    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...

  4. Structural, dynamic, electronic, and vibrational properties of flexible, intermediate, and stressed rigid As-Se glasses and liquids from first principles molecular dynamics

    International Nuclear Information System (INIS)

    Bauchy, M.; Kachmar, A.; Micoulaut, M.

    2014-01-01

    The structural, vibrational, electronic, and dynamic properties of amorphous and liquid As x Se 1-x (0.10 Dynamics. Within the above range of compositions, thresholds, and anomalies are found in the behavior of reciprocal and real space properties that can be correlated to the experimental location of the Boolchand intermediate phase in these glassy networks, observed at 0.27 dynamical atomic-scale fingerprints for the onset of rigidity within the network, while also providing a much more complex picture than the one derived from mean-field approaches of stiffness transitions

  5. Structural, dynamic, electronic, and vibrational properties of flexible, intermediate, and stressed rigid As-Se glasses and liquids from first principles molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Bauchy, M. [Department of Civil and Environmental Engineering, University of California, Los Angeles, California 90095-1593 (United States); Kachmar, A. [Laboratoire de Physique Théorique de la Matière Condensée, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris Cedex 05 (France); Qatar Environment and Energy Research Institute, Qatar Foundation, P.O. Box 5825, Doha (Qatar); Micoulaut, M., E-mail: mmi@lptl.jussieu.fr [Laboratoire de Physique Théorique de la Matière Condensée, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris Cedex 05 (France)

    2014-11-21

    The structural, vibrational, electronic, and dynamic properties of amorphous and liquid As{sub x}Se{sub 1-x} (0.10 Dynamics. Within the above range of compositions, thresholds, and anomalies are found in the behavior of reciprocal and real space properties that can be correlated to the experimental location of the Boolchand intermediate phase in these glassy networks, observed at 0.27 dynamical atomic-scale fingerprints for the onset of rigidity within the network, while also providing a much more complex picture than the one derived from mean-field approaches of stiffness transitions.

  6. Two-dimensional infrared spectroscopy of vibrational polaritons.

    Science.gov (United States)

    Xiang, Bo; Ribeiro, Raphael F; Dunkelberger, Adam D; Wang, Jiaxi; Li, Yingmin; Simpkins, Blake S; Owrutsky, Jeffrey C; Yuen-Zhou, Joel; Xiong, Wei

    2018-04-19

    We report experimental 2D infrared (2D IR) spectra of coherent light-matter excitations--molecular vibrational polaritons. The application of advanced 2D IR spectroscopy to vibrational polaritons challenges and advances our understanding in both fields. First, the 2D IR spectra of polaritons differ drastically from free uncoupled excitations and a new interpretation is needed. Second, 2D IR uniquely resolves excitation of hybrid light-matter polaritons and unexpected dark states in a state-selective manner, revealing otherwise hidden interactions between them. Moreover, 2D IR signals highlight the impact of molecular anharmonicities which are applicable to virtually all molecular systems. A quantum-mechanical model is developed which incorporates both nuclear and electrical anharmonicities and provides the basis for interpreting this class of 2D IR spectra. This work lays the foundation for investigating phenomena of nonlinear photonics and chemistry of molecular vibrational polaritons which cannot be probed with traditional linear spectroscopy.

  7. Dirac bound states of anharmonic oscillator in external fields

    International Nuclear Information System (INIS)

    Hamzavi, Majid; Ikhdair, Sameer M.; Falaye, Babatunde J.

    2014-01-01

    We explore the effect of the external magnetic and Aharonov–Bohm (AB) flux fields on the energy levels of Dirac particle subjects to mixed scalar and vector anharmonic oscillator field in the two-dimensional (2D) space. We calculate the exact energy eigenvalues and the corresponding un-normalized two-spinor-components wave functions in terms of the chemical potential parameter, magnetic field strength, AB flux field and magnetic quantum number by using the Nikiforov–Uvarov (NU) method. -- Highlights: • Effect of the external fields on the energy levels of Dirac particle with the anharmonic oscillator is investigated. • The solutions are discussed in view of spin and pseudospin symmetries limits. • The energy levels and wave function are presented by the Nikiforov–Uvarov method

  8. Anharmonic phonons and the isotope effect in superconductivity

    International Nuclear Information System (INIS)

    Crespi, V.H.; Cohen, M.L.; Penn, D.R.

    1991-01-01

    Anharmonic interionic potentials are examined in an Einstein model to study the unusual isotope-effect exponents for the high-T c oxides. The mass dependences of the electron-phonon coupling constant λ and the average phonon frequency √ left-angle ω 2 right-angle are computed from weighted sums over the oscillator levels. The isotope-effect exponent is depressed below 1/2 by either a double-well potential or a potential with positive quadratic and quartic parts. Numerical solutions of Schroedinger's equation for double-well potentials produce λ's in the range 1.5--4 for a material with a vanishing isotope-effect parameter α. However, low phonon frequencies limit T c to roughly 15 K. A negative quartic perturbation to a harmonic well can increase α above 1/2. In the extreme-strong-coupling limit, α is 1/2, regardless of anharmonicity

  9. Anharmonic phonons and magnons in BiFeO3

    Energy Technology Data Exchange (ETDEWEB)

    Delaire, Olivier A [ORNL; Ma, Jie [ORNL; Stone, Matthew B [ORNL; Huq, Ashfia [ORNL; Gout, Delphine J [ORNL; Brown, Craig [National Institute of Standards and Technology (NIST); Wang, Kefeng [Nanjing National Laboratory of Microstructures, Nanjing University, Nanjing; Ren, Zhifeng [Boston College, Chestnut Hill

    2012-01-01

    The phonon density of states (DOS) and magnetic excitation spectrum of polycrystalline BiFeO3 were measured for temperatures 200 < T < 750K , using inelastic neutron scattering (INS). Our results indicate that the magnetic spectrum of BiFeO3 closely resembles that of similar Fe perovskites, such as LaFeO3, despite the cycloid modulation in BiFeO3. We do not find any evidence for a spin gap. A strong T-dependence of the phonon DOS was found, with a marked broadening of the whole spectrum, providing evidence of strong anharmonicity. This anharmonicity is corroborated by large amplitude motions of Bi and O ions observed with neutron diffraction. These results highlight the importance of spin-phonon coupling in this material.

  10. Instantons and Borel resummability for the perturbed supersymmetric anharmonic oscillator

    International Nuclear Information System (INIS)

    Verbaarschot, J.J.M.; West, P.

    1991-01-01

    In this paper we give an analytical derivation of the large-order behavior of the perturbation series for both the ground state and the excited states of the supersymmetric anharmonic oscillator and of the anharmonic oscillator obtained from the supersymmetric case by varying the strength of the fermion coupling. The results which are obtained with the help of instanton calculus coincide with those obtained numerically in previous work. The large-order perturbation series of the ground state vanishes in the supersymmetric case, whereas away from the supersymmetric point the perturbation series diverges factorially. The perturbation series of the excited states diverges factorially both at the supersymmetric point and away from this point

  11. Vibrational dynamics of amorphous metals by inelastic neutron and raman scattering

    International Nuclear Information System (INIS)

    Lustig, N.E.

    1986-01-01

    Time-of-flight inelastic neutron scattering and Raman measurements were performed on amorphous (a-) metals. The neutron-weighted vibrational density of states, G(E), obtained for a-Fe 78 P 22 , a-Ni 82 B 18 and a-Ni 67 B 33 transition metal metalloid alloys (TM-m), indicated two major vibrational bands: a low frequency acoustic-like band and a high frequency optic-like band, derived from TM-TM and TM-m interactions, respectively. Similar neutron measurements were performed on the corresponding polycrystalline (c-) alloys, c-Fe 3 P and c-Ni 2 B. A comparison of the amorphous and crystalline densities of states indicates the elimination of sharp features and the addition of vibrational states at low and high frequencies upon amorphization. The experimental G(E) results for a-Fe 78 P 22 are in good agreement with the theoretically predicted spectrum. A comparison between the a-Ni 67 B 33 and the phenomenologically broadened c-Ni 2 B spectrum indicates a change in the short-range order. This finding is consistent with structural measurements on this alloy. Raman measurements were carried out using interference enhanced Raman spectroscopy (IERS) on thin film Ni-B alloys. The measured spectra provide information about the weighted phonon density of states, and is in good agreement with the neutron results

  12. Kinetics and dynamics of near-resonant vibrational energy transfer in gas ensembles of atmospheric interest

    Science.gov (United States)

    McCaffery, Anthony J.

    2018-03-01

    This study of near-resonant, vibration-vibration (V-V) gas-phase energy transfer in diatomic molecules uses the theoretical/computational method, of Marsh & McCaffery (Marsh & McCaffery 2002 J. Chem. Phys. 117, 503 (doi:10.1063/1.1489998)) The method uses the angular momentum (AM) theoretical formalism to compute quantum-state populations within the component molecules of large, non-equilibrium, gas mixtures as the component species proceed to equilibration. Computed quantum-state populations are displayed in a number of formats that reveal the detailed mechanism of the near-resonant V-V process. Further, the evolution of quantum-state populations, for each species present, may be followed as the number of collision cycles increases, displaying the kinetics of evolution for each quantum state of the ensemble's molecules. These features are illustrated for ensembles containing vibrationally excited N2 in H2, O2 and N2 initially in their ground states. This article is part of the theme issue `Modern theoretical chemistry'.

  13. Lateral Vibration Attenuation by the Dynamic Adjustment of Bias Currents in Magnetic Suspension System

    International Nuclear Information System (INIS)

    Mizuno, Takeshi; Takasaki, Masaya; Ishino, Yuji

    2016-01-01

    Switching stiffness control is applied to attenuate vibration in the lateral directions in an active magnetic suspension system with electromagnets operated in differential mode. The magnetic suspension system using the attractive force between magnetized bodies is inherently unstable in the normal direction so that feedback control is necessary to achieve stable suspension. In contrast, it can be stable in the lateral directions due to the edge effects in the magnetic circuits. In several applications, such passive suspension is used in combination with the active one to reduce cost and space. However, damping in the lateral directions is generally small. As a result, induced vibrations in these directions are hardly attenuated. To suppress such vibration without any additional actuator (electromagnet), switching stiffness control is applied to an magnetic suspension system operated in the differential mode. The stiffness in the lateral direction is adjusted by varying the bias currents of an opposed pair of electromagnets located in the normal direction simultaneously according to the motion of the suspended object. When the varied bias currents are adjusted for the additive normal forces cancel each other, such control does not affect the suspension in the normal direction. The effectiveness of the proposed control methods is confirmed experimentally. (paper)

  14. Computer Program for Inelastic Neutron Scattering by an Anharmonic Crystal

    International Nuclear Information System (INIS)

    Bohlin, L.; Ebbsjoe, I.; Hoegberg, T.

    1969-02-01

    A description is given of the program SAW (Shift and Width), which calculates the energy-dependent shift and width of the intensity peaks obtained for thermal neutrons scattered inelastically by an anharmonic crystal. The program has been coded in FORTRAN IV and may be applied to every solid with a monatomic face-centered cubic lattice where the intermolecular interactions can be described by a centro-symmetrical potential. Interactions beyond third neighbours are neglected

  15. Computer Program for Inelastic Neutron Scattering by an Anharmonic Crystal

    Energy Technology Data Exchange (ETDEWEB)

    Bohlin, L; Ebbsjoe, I; Hoegberg, T

    1969-02-15

    A description is given of the program SAW (Shift and Width), which calculates the energy-dependent shift and width of the intensity peaks obtained for thermal neutrons scattered inelastically by an anharmonic crystal. The program has been coded in FORTRAN IV and may be applied to every solid with a monatomic face-centered cubic lattice where the intermolecular interactions can be described by a centro-symmetrical potential. Interactions beyond third neighbours are neglected.

  16. Jacobian elliptic wave solutions in an anharmonic molecular crystal model

    International Nuclear Information System (INIS)

    Teh, C.G.R.; Lee, B.S.; Koo, W.K.

    1997-07-01

    Explicit Jacobian elliptic wave solutions are found in the anharmonic molecular crystal model for both the continuum limit and discrete modes. This class of wave solutions include the famous pulse-like and kink-like solitary modes. We would also like to report on the existence of some highly discrete staggered solitary wave modes not found in the continuum limit. (author). 9 refs, 1 fig

  17. An effective parameter optimization technique for vibration flow field characterization of PP melts via LS-SVM combined with SALS in an electromagnetism dynamic extruder

    Science.gov (United States)

    Xian, Guangming

    2018-03-01

    A method for predicting the optimal vibration field parameters by least square support vector machine (LS-SVM) is presented in this paper. One convenient and commonly used technique for characterizing the the vibration flow field of polymer melts films is small angle light scattering (SALS) in a visualized slit die of the electromagnetism dynamic extruder. The optimal value of vibration vibration frequency, vibration amplitude, and the maximum light intensity projection area can be obtained by using LS-SVM for prediction. For illustrating this method and show its validity, the flowing material is used with polypropylene (PP) and fifteen samples are tested at the rotation speed of screw at 36rpm. This paper first describes the apparatus of SALS to perform the experiments, then gives the theoretical basis of this new method, and detail the experimental results for parameter prediction of vibration flow field. It is demonstrated that it is possible to use the method of SALS and obtain detailed information on optimal parameter of vibration flow field of PP melts by LS-SVM.

  18. Quantum versus semiclassical description of self-trapping: Anharmonic effects

    International Nuclear Information System (INIS)

    Raghavan, S.; Bishop, A.R.; Kenkre, V.M.

    1999-01-01

    Self-trapping has been traditionally studied on the assumption that quasiparticles interact with harmonic phonons and that this interaction is linear in the displacement of the phonon. To complement recent semiclassical studies of anharmonicity and nonlinearity in this context, we present below a fully quantum-mechanical analysis of a two-site system, where the oscillator is described by a tunably anharmonic potential, with a square well with infinite walls and the harmonic potential as its extreme limits, and wherein the interaction is nonlinear in the oscillator displacement. We find that even highly anharmonic polarons behave similar to their harmonic counterparts in that self-trapping is preserved for long times in the limit of strong coupling, and that the polaronic tunneling time scale depends exponentially on the polaron binding energy. Further, in agreement, with earlier results related to harmonic polarons, the semiclassical approximation agrees with the full quantum result in the massive oscillator limit of small oscillator frequency and strong quasiparticle-oscillator coupling. copyright 1999 The American Physical Society

  19. Analysis the dynamic response of earth dam in free vibration and forced by introducing the effect of the interaction dam foundation

    Directory of Open Access Journals (Sweden)

    Malika Boumaiza

    2018-01-01

    Full Text Available The present study concerns the analysis of the dynamic response of earth dam, in free and forced vibration (under the effect of earthquake using the finite element method. The analysis is carried out at the end of dam construction without filling. The behavior of the dam materials and the foundation is linear elastic. In free vibration, to better understand the effect of the dam foundation interaction, we will take into account different site conditions and see their influence on the free vibration characteristics of the dam. In forced vibration, to study the seismic response of the dam, the system is subjected to the acceleration of the Boumerdes earthquake of May 21, 2003 recorded at the station n ° 2 of the dam of Kaddara in the base, with a parametric study taking into account the influence of the main parameters such as the mechanical properties of the soil: rigidity, density.

  20. The construction of partner potential from the general potential anharmonic in D-dimensional Schrodinger system

    Science.gov (United States)

    Suparmi; Cari, C.; Wea, K. N.; Wahyulianti

    2018-03-01

    The Schrodinger equation is the fundamental equation in quantum physics. The characteristic of the particle in physics potential field can be explained by using the Schrodinger equation. In this study, the solution of 4 dimensional Schrodinger equation for the anharmonic potential and the anharmonic partner potential have done. The method that used to solve the Schrodinger equation was the ansatz wave method, while to construction the partner potential was the supersymmetric method. The construction of partner potential used to explain the experiment result that cannot be explained by the original potential. The eigenvalue for anharmonic potential and the anharmonic partner potential have the same characteristic. Every increase of quantum orbital number the eigenvalue getting smaller. This result corresponds to Bohrn’s atomic theory that the eigenvalue is inversely proportional to the atomic shell. But the eigenvalue for the anharmonic partner potential higher than the eigenvalue for the anharmonic original potential.

  1. Site-Specific Measurement of Water Dynamics in the Substrate Pocket of Ketosteroid Isomerase Using Time-Resolved Vibrational Spectroscopy

    Science.gov (United States)

    Jha, Santosh Kumar; Ji, Minbiao; Gaffney, Kelly J.; Boxer, Steven G.

    2012-01-01

    Little is known about the reorganization capacity of water molecules at the active sites of enzymes and how this couples to the catalytic reaction. Here, we study the dynamics of water molecules at the active site of a highly proficient enzyme, Δ5-3-ketosteroid isomerase (KSI), during a light-activated mimic of its catalytic cycle. Photo-excitation of a nitrile containing photo-acid, coumarin183 (C183), mimics the change in charge density that occurs at the active site of KSI during the first step of the catalytic reaction. The nitrile of C183 is exposed to water when bound to the KSI active site, and we used time-resolved vibrational spectroscopy as a site-specific probe to study the solvation dynamics of water molecules in the vicinity of the nitrile. We observed that water molecules at the active site of KSI are highly rigid, during the light-activated catalytic cycle, compared to the solvation dynamics observed in bulk water. Based upon this result we hypothesize that rigid water dipoles at the active site might help in the maintenance of the pre-organized electrostatic environment required for efficient catalysis. The results also demonstrate the utility of nitrile probes in measuring the dynamics of local (H-bonded) water molecules in contrast to the commonly used fluorescence methods which measure the average behavior of primary and subsequent spheres of solvation. PMID:22931297

  2. Airy function approach and Numerov method to study the anharmonic oscillator potentials V(x = Ax2α + Bx2

    Directory of Open Access Journals (Sweden)

    N. Al Sdran

    2016-06-01

    Full Text Available The numerical solutions of the time independent Schrödinger equation of different one-dimensional potentials forms are sometime achieved by the asymptotic iteration method. Its importance appears, for example, on its efficiency to describe vibrational system in quantum mechanics. In this paper, the Airy function approach and the Numerov method have been used and presented to study the oscillator anharmonic potential V(x = Ax2α + Bx2, (A>0, B<0, with (α = 2 for quadratic, (α =3 for sextic and (α =4 for octic anharmonic oscillators. The Airy function approach is based on the replacement of the real potential V(x by a piecewise-linear potential v(x, while, the Numerov method is based on the discretization of the wave function on the x-axis. The first energies levels have been calculated and the wave functions for the sextic system have been evaluated. These specific values are unlimited by the magnitude of A, B and α. It’s found that the obtained results are in good agreement with the previous results obtained by the asymptotic iteration method for α =3.

  3. Vibrational Properties of the Phosphate Group Investigated by Molecular Dynamics and Density Functional Theory

    Czech Academy of Sciences Publication Activity Database

    Andrushchenko, Valery; Benda, Ladislav; Páv, Ondřej; Dračínský, Martin; Bouř, Petr

    2015-01-01

    Roč. 119, č. 33 (2015), s. 10682-10692 ISSN 1520-6106 R&D Projects: GA ČR GA13-26526S; GA ČR GAP208/11/0105; GA ČR GA13-03978S; GA ČR GA15-09072S Grant - others:GA AV ČR(CZ) M200550902; GA MŠk(CZ) LM2010005; GA MŠk(CZ) ED3.2.00/08.0144 Institutional support: RVO:61388963 Keywords : DNA phosphate group * vibrational spectroscopy * spectra simulations * MD/DFT Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.187, year: 2015

  4. Vibrations versus collisions and the iterative structure of two-body dynamics

    International Nuclear Information System (INIS)

    Pfitzner, A.; Cassing, W.; Peter, A.

    1993-11-01

    The two-body correlation function is decomposed into two channel correlation functions for the pp- and the ph-channel. The associated coupled equations describe the evolution in the respective channels as well as their mixing. Integration of the ph-channel in terms of vibrational RPA-states yields a closed equation for the correlations in the pp-channel comprising phonon-particle coupling and a memory term. In the stationary limit the equation for a generalised effective interaction is derived which iterates both the G-matrix (ladders) and the polarisation matrix (loops), thus accounting nonperturbatively for the mixing of ladders and loops. (orig.)

  5. Vibrational signatures of cation-anion hydrogen bonding in ionic liquids: a periodic density functional theory and molecular dynamics study.

    Science.gov (United States)

    Mondal, Anirban; Balasubramanian, Sundaram

    2015-02-05

    Hydrogen bonding in alkylammonium based protic ionic liquids was studied using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. Normal-mode analysis within the harmonic approximation and power spectra of velocity autocorrelation functions were used as tools to obtain the vibrational spectra in both the gas phase and the crystalline phases of these protic ionic liquids. The hydrogen bond vibrational modes were identified in the 150-240 cm(-1) region of the far-infrared (far-IR) spectra. A blue shift in the far-IR mode was observed with an increasing number of hydrogen-bonding sites on the cation; the exact peak position is modulated by the cation-anion hydrogen bond strength. Sub-100 cm(-1) bands in the far-IR spectrum are assigned to the rattling motion of the anions. Calculated NMR chemical shifts of the acidic protons in the crystalline phase of these salts also exhibit the signature of cation-anion hydrogen bonding.

  6. Structural, electronic, and vibrational properties of high-density amorphous silicon: a first-principles molecular-dynamics study.

    Science.gov (United States)

    Morishita, Tetsuya

    2009-05-21

    We report a first-principles study of the structural, electronic, and dynamical properties of high-density amorphous (HDA) silicon, which was found to be formed by pressurizing low-density amorphous (LDA) silicon (a normal amorphous Si) [T. Morishita, Phys. Rev. Lett. 93, 055503 (2004); P. F. McMillan, M. Wilson, D. Daisenberger, and D. Machon, Nature Mater. 4, 680 (2005)]. Striking structural differences between HDA and LDA are revealed. The LDA structure holds a tetrahedral network, while the HDA structure contains a highly distorted tetrahedral network. The fifth neighboring atom in HDA tends to be located at an interstitial position of a distorted tetrahedron composed of the first four neighboring atoms. Consequently, the coordination number of HDA is calculated to be approximately 5 unlike that of LDA. The electronic density of state (EDOS) shows that HDA is metallic, which is consistent with a recent experimental measurement of the electronic resistance of HDA Si. We find from local EDOS that highly distorted tetrahedral configurations enhance the metallic nature of HDA. The vibrational density of state (VDOS) also reflects the structural differences between HDA and LDA. Some of the characteristic vibrational modes of LDA are dematerialized in HDA, indicating the degradation of covalent bonds. The overall profile of the VDOS for HDA is found to be an intermediate between that for LDA and liquid Si under pressure (high-density liquid Si).

  7. Pronounced low-frequency vibrational thermal transport in C60 fullerite realized through pressure-dependent molecular dynamics simulations

    Science.gov (United States)

    Giri, Ashutosh; Hopkins, Patrick E.

    2017-12-01

    Fullerene condensed-matter solids can possess thermal conductivities below their minimum glassy limit while theorized to be stiffer than diamond when crystallized under pressure. These seemingly disparate extremes in thermal and mechanical properties raise questions into the pressure dependence on the thermal conductivity of C60 fullerite crystals, and how the spectral contributions to vibrational thermal conductivity changes under applied pressure. To answer these questions, we investigate the effect of strain on the thermal conductivity of C60 fullerite crystals via pressure-dependent molecular dynamics simulations under the Green-Kubo formalism. We show that the thermal conductivity increases rapidly with compressive strain, which demonstrates a power-law relationship similar to their stress-strain relationship for the C60 crystals. Calculations of the density of states for the crystals under compressive strains reveal that the librational modes characteristic in the unstrained case are diminished due to densification of the molecular crystal. Over a large compression range (0-20 GPa), the Leibfried-Schlömann equation is shown to adequately describe the pressure dependence of thermal conductivity, suggesting that low-frequency intermolecular vibrations dictate heat flow in the C60 crystals. A spectral decomposition of the thermal conductivity supports this hypothesis.

  8. Evaluation of dynamic properties of soft ground using an S-wave vibrator and seismic cones. Part 2. Vs change during the vibration; S ha vibrator oyobi seismic cone wo mochiita gen`ichi jiban no doteki bussei hyoka. 2. Kashinchu no Vs no henka

    Energy Technology Data Exchange (ETDEWEB)

    Inazaki, T [Public Works Research Institute, Tsukuba (Japan)

    1997-05-27

    With an objective to measure a behavior of the surface ground during a strong earthquake directly on the actual ground and make evaluation thereon, a proposal was made on an original location measuring and analyzing method using an S-wave vibrator and seismic cones. This system consists of an S-wave vibrator and a static cone penetrating machine, and different types of measuring cones. A large number of measuring cones are inserted initially in the object bed of the ground, and variation in the vibration generated by the vibrator is measured. This method can derive decrease in rigidity rate of the actual ground according to dynamic strain levels, or in other words, the dynamic nonlinearity. The strain levels can be controlled with a range from 10 {sup -5} to 10 {sup -3} by varying the distance from the S-wave vibrator. Furthermore, the decrease in the rigidity rate can be derived by measuring variations in the S-wave velocity by using the plank hammering method during the vibration. Field measurement is as easy as it can be completed in about half a day including preparatory works, and the data analysis is also simple. The method is superior in mobility and workability. 9 figs.

  9. Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase.

    Science.gov (United States)

    Rossi, Mariana; Liu, Hanchao; Paesani, Francesco; Bowman, Joel; Ceriotti, Michele

    2014-11-14

    Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these limitations can be traced down to two approaches: methods that treat a small subset of the degrees of freedom with rigorous quantum mechanics, considering the rest of the system as a static or classical environment, and methods that treat the whole system quantum mechanically, but using approximate dynamics. Here, we perform a systematic comparison between these two philosophies for the description of quantum effects in vibrational spectroscopy, taking the Embedded Local Monomer model and a mixed quantum-classical model as representatives of the first family of methods, and centroid molecular dynamics and thermostatted ring polymer molecular dynamics as examples of the latter. We use as benchmarks D2O doped with HOD and pure H2O at three distinct thermodynamic state points (ice Ih at 150 K, and the liquid at 300 K and 600 K), modeled with the simple q-TIP4P/F potential energy and dipole moment surfaces. With few exceptions the different techniques yield IR absorption frequencies that are consistent with one another within a few tens of cm(-1). Comparison with classical molecular dynamics demonstrates the importance of nuclear quantum effects up to the highest temperature, and a detailed discussion of the discrepancies between the various methods let us draw some (circumstantial) conclusions about the impact of the very different approximations that underlie them. Such cross validation between radically different approaches could indicate a way forward to further improve the state of the art in simulations of condensed-phase quantum dynamics.

  10. Effect of anharmonicity and Debye-Waller factor on the superconductivity of PdHsub(x) and PdDsub(x)

    International Nuclear Information System (INIS)

    Griessen, R.; Groot, D.G. de

    1983-01-01

    On the basis of existing superconducting tunnelling, neutron scattering, electrical resistivity and Raman scattering data and new thermal expansion, elastic moduli and point-contact spectroscopy data it is concluded that the anharmonicity of the proton (deuteron)-palladium potential is such that Msub(H)#betta#sub(H) 2 /(Msub(D)#betta#sub(D) 2 ) = 1.12 +- 0.05 Msub(H(D)) is the mass and #betta#sub(H(D)) the frequency of the vibration of hydrogen (deuterium). This anharmonicity is approximately 2 times too weak to reproduce the observed inverse isotope effect in the superconducting transition temperature of concentrated PdHsub(x) and PdDsub(x) alloys. Within a pseudopotential formalism it is shown that the Debye-Waller factor arising from the large zero-point amplitude of the interstitial hydrogen (deuterium) leads to a contribution to the inverse isotope effect in Tsub(c) which is as large as that of anharmonicity alone. (Auth.)

  11. Structure-dependent vibrational dynamics of Mg(BH 4 ) 2 polymorphs probed with neutron vibrational spectroscopy and first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Dimitrievska, Mirjana; White, James L.; Zhou, Wei; Stavila, Vitalie; Klebanoff, Leonard E.; Udovic, Terrence J.

    2016-01-01

    The structure-dependent vibrational properties of different Mg(BH4)2 polymorphs (..alpha.., ..beta.., ..gamma.., and ..delta.. phases) were investigated with a combination of neutron vibrational spectroscopy (NVS) measurements and density functional theory (DFT) calculations, with emphasis placed on the effects of the local structure and orientation of the BH4- anions. DFT simulations closely match the neutron vibrational spectra. The main bands in the low-energy region (20-80 meV) are associated with the BH4- librational modes. The features in the intermediate energy region (80-120 meV) are attributed to overtones and combination bands arising from the lower-energy modes. The features in the high-energy region (120-200 meV) correspond to the BH4- symmetric and asymmetric bending vibrations, of which four peaks located at 140, 142, 160, and 172 meV are especially intense. There are noticeable intensity distribution variations in the vibrational bands for different polymorphs. This is explained by the differences in the spatial distribution of BH4- anions within various structures. An example of the possible identification of products after the hydrogenation of MgB2, using NVS measurements, is presented. These results provide fundamental insights of benefit to researchers currently studying these promising hydrogen-storage materials.

  12. Quantum dynamics of Ne-Br2 vibrational predissociation: the role of continuum resonances as doorway states.

    Science.gov (United States)

    García-Vela, A; Janda, K C

    2006-01-21

    Wave-packet simulations of the Ne-Br2(B,upsilon') vibrational predissociation dynamics in the range upsilon' = 16-29 are reported. The aim is to interpret recent time-dependent pump-probe experiments [Cabrera et al., J. Chem. Phys. 123, 054311 (2005)]. Good agreement is found between the calculated and the experimental lifetimes corresponding to decay of the Ne-Br2(B,upsilon') initial state and to appearance of Br2(B,upsilonBr2(B,upsilonBr2(B,upsilonBr2 distances greater than 15 angstroms. In the light of the results, a structure of the spectrum of continuum resonances is suggested and discussed.

  13. Dynamics of liquids, molecules, and proteins measured with ultrafast 2D IR vibrational echo chemical exchange spectroscopy.

    Science.gov (United States)

    Fayer, M D

    2009-01-01

    A wide variety of molecular systems undergo fast structural changes under thermal equilibrium conditions. Such transformations are involved in a vast array of chemical problems. Experimentally measuring equilibrium dynamics is a challenging problem that is at the forefront of chemical research. This review describes ultrafast 2D IR vibrational echo chemical exchange experiments and applies them to several types of molecular systems. The formation and dissociation of organic solute-solvent complexes are directly observed. The dissociation times of 13 complexes, ranging from 4 ps to 140 ps, are shown to obey a relationship that depends on the complex's formation enthalpy. The rate of rotational gauche-trans isomerization around a carbon-carbon single bond is determined for a substituted ethane at room temperature in a low viscosity solvent. The results are used to obtain an approximate isomerization rate for ethane. Finally, the time dependence of a well-defined single structural transformation of a protein is measured.

  14. Role of energy exchange in vibrational dephasing processes in liquids and solids

    International Nuclear Information System (INIS)

    Marks, S.

    1981-08-01

    Three theories which claim relevance to the dephasing of molecular vibrations in condensed phase matter are presented. All of these theories predict (in certain limiting cases) that the widths and shifts of molecular vibrations will obey an Arrhenius temperature dependence. The basic tenets of the theories are detailed so that the differences between them may be used in an experiment to distinguish between them. One model, based on intermolecular energy exchange of low-frequency modes, results in dephasing the high-frequency modes when anharmonic coupling is present. A computer analysis of temperature dependent experimental lineshapes can result in the extraction of various parameters such as the anharmonic shifts and the exchange rates. It is shown that, in order to properly assess the relative validity of the three models, other evidence must be obtained such as the spectral parameters of the low-frequency modes, the combination bands, and the isotopic dilution behavior. This evidence is presented for d 14 -durene (perdeutero-1,2,4,5-tetramethylbenzene) and compared to previous data obtained on pure h 14 -durene. An extension of the (HSC) intermolecular energy exchange model which allows for the possibility of partial delocalization of the low-frequency modes gives an adequate description of the experimental evidence. Isotopic dilution experiments, in particular, have resulted in a detailed picture of the energy transfer dynamics of the low-frequency modes. A section in which some spontaneous Raman spectra support a model of inhomogeneous broadening in liquids based on results of picosecond stimulated Raman spectroscopy is presented. The model is that a distribution of environmental sites is created by a distribution in the local density and thus creates inhomogeneous broadening

  15. Management of research reactor; dynamic characteristics analysis for reactor structures related with vibration of HANARO fuel assembly

    Energy Technology Data Exchange (ETDEWEB)

    Ahn, Chang Kee; Shim, Joo Sup [Shinwa Technology Information, Seoul (Korea)

    2001-04-01

    The objective of this study is to deduce the dynamic correlation between the fuel assembly and the reactor structure. Dynamic characteristics analyses for reactor structure related with vibration of HANARO fuel assembly have been performed For the dynamic characteristic analysis, the in-air models of the round and hexagonal flow tubes, 18-element and 36-element fuel assemblies, and reactor structure were developed. By calculating the hydrodynamic mass and distributing it on the in-air models, the in-water models of the flow tubes, the fuel assemblies, and the reactor structure were developed. Then, modal analyses for developed in-air and in-water models have been performed. Especially, two 18-element fuel assemblies and three 36-element fuel assemblies were included in the in-water reactor models. For the verification of the modal analysis results, the natural frequencies and the mode shapes of the fuel assembly were compared with those obtained from the experiment. Finally the analysis results of the reactor structure were compared with them performed by AECL Based on the reactor model without PCS piping, the in-water reactor model including the fuel assemblies was developed, and its modal analysis was performed. The analysis results demonstrate that there are no resonance between the fuel assembly and the reactor structures. 26 refs., 419 figs., 85 tabs. (Author)

  16. Communication: On the competition between adiabatic and nonadiabatic dynamics in vibrationally mediated ammonia photodissociation in its A band

    Energy Technology Data Exchange (ETDEWEB)

    Xie, Changjian [Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210093 (China); Zhu, Xiaolei; Yarkony, David R., E-mail: jianyi.m@gmail.com, E-mail: yarkony@jhu.edu, E-mail: dqxie@nju.edu.cn, E-mail: hguo@unm.edu [Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218 (United States); Ma, Jianyi, E-mail: jianyi.m@gmail.com, E-mail: yarkony@jhu.edu, E-mail: dqxie@nju.edu.cn, E-mail: hguo@unm.edu [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, Sichuan 610065 (China); Xie, Daiqian, E-mail: jianyi.m@gmail.com, E-mail: yarkony@jhu.edu, E-mail: dqxie@nju.edu.cn, E-mail: hguo@unm.edu [Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210093 (China); Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026 (China); Guo, Hua, E-mail: jianyi.m@gmail.com, E-mail: yarkony@jhu.edu, E-mail: dqxie@nju.edu.cn, E-mail: hguo@unm.edu [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)

    2015-03-07

    Non-adiabatic processes play an important role in photochemistry, but the mechanism for conversion of electronic energy to chemical energy is still poorly understood. To explore the possibility of vibrational control of non-adiabatic dynamics in a prototypical photoreaction, namely, the A-band photodissociation of NH{sub 3}(X{sup ~1}A{sub 1}), full-dimensional state-to-state quantum dynamics of symmetric or antisymmetric stretch excited NH{sub 3}(X{sup ~1}A{sub 1}) is investigated on recently developed coupled diabatic potential energy surfaces. The experimentally observed H atom kinetic energy distributions are reproduced. However, contrary to previous inferences, the NH{sub 2}(A{sup ~2}A{sub 1})/NH{sub 2}(X{sup ~2}B{sub 1}) branching ratio is found to be small regardless of the initial preparation of NH{sub 3}(X{sup ~1}A{sub 1}), while the internal state distribution of the preeminent fragment, NH{sub 2}(X{sup ~2}B{sub 1}), is found to depend strongly on the initial vibrational excitation of NH{sub 3}(X{sup ~1}A{sub 1}). The slow H atoms in photodissociation mediated by the antisymmetric stretch fundamental state are due to energy sequestered in the internally excited NH{sub 2}(X{sup ~2}B{sub 1}) fragment, rather than in NH{sub 2}(A{sup ~2}A{sub 1}) as previously proposed. The high internal excitation of the NH{sub 2}(X{sup ~2}B{sub 1}) fragment is attributed to the torques exerted on the molecule as it passes through the conical intersection seam to the ground electronic state of NH{sub 3}. Thus in this system, contrary to previous assertions, the control of electronic state branching by selective excitation of ground state vibrational modes is concluded to be ineffective. The juxtaposition of precise quantum mechanical results with complementary results based on quasi-classical surface hopping trajectories provides significant insights into the non-adiabatic process.

  17. Near wake dynamics around a vibrating airfoil by means of PIV and Oscillation Pattern Decomposition at Reynolds number of 65 000

    Czech Academy of Sciences Publication Activity Database

    Uruba, Václav

    2015-01-01

    Roč. 55, May (2015), s. 372-383 ISSN 0889-9746 R&D Projects: GA ČR GAP101/10/1230 Institutional support: RVO:61388998 Keywords : airfoil * vibrations * boundary layer separation * oscillation pattern decomposition Subject RIV: BK - Fluid Dynamics Impact factor: 1.709, year: 2015

  18. Analytical and molecular dynamical investigations of the influence of molecular vibrations upon the (e,2e) electron momentum distributions of furan

    International Nuclear Information System (INIS)

    Morini, F; Deleuze, M S; Watanabe, N; Takahashi, M

    2015-01-01

    The role of molecular vibrations has been theoretically investigated in the electronic ground state on the (e, 2e) valence orbital momentum profiles of furan by means of two complementary approaches. The first one relies upon the principles of Born-Oppenheimer Molecular Dynamics (BOMD), whereas the second one, referred as Harmonic Analytical Quantum Mechanical (HAQM) approach, includes on quantum-mechanical (paper)

  19. Dynamics of vibration isolation system with rubber-cord-pneumatic spring with damping throttle

    Science.gov (United States)

    Burian, Yu A.; Silkov, M. V.

    2017-06-01

    The study refers to the important area of applied mechanics; it is the theory of vibration isolation of vibroactive facilities. The design and the issues of mathematical modeling of pneumatic spring perspective design made on the basis of rubber-cord shell with additional volume connected with its primary volume by means of throttle passageway are considered in the text. Damping at the overflow of air through the hole limits the amplitude of oscillation at resonance. But in contrast to conventional systems with viscous damping it does not increase transmission ratio at high frequencies. The mathematical model of suspension allowing selecting options to reduce the power transmission ratio on the foundation, especially in the high frequency range is obtained

  20. Anomalous phase behavior and apparent anharmonicity of the pump-probe signal in a two-dimensional harmonic potential system

    International Nuclear Information System (INIS)

    Taneichi, T.; Kobayashi, T.

    2007-01-01

    Discussion on wavelength dependent 'anharmonic' effects in a pump-probe signal for a system of wavepacket on one- and two-dimensional harmonic potentials was given. The Fourier power spectrum of the signal, calculated for a model composed of a three-state electronic system coupled to a set of displaced harmonic oscillators, depends on the pulse duration. Condition under which the wavepacket motion in the harmonic potential substantially deviates from that of the classical point mass is derived. The Fourier power spectrum has enhanced components with frequencies of harmonics even in a system composed of ideally harmonic potentials. Utility of the Fourier analysis of the spectrum for clarification of the squeezed molecular vibrational state is discussed. Calculated oscillatory behavior in phase of a pump-probe signal, as a function of probe frequency, was discussed in terms of a two-dimensional effect on a pump-probe signal

  1. Identification of dynamic characteristics by field vibration test in Tsurumi Tsubasa bridge; Tsurumi Tsubasakyo no shindo jikken ni yoru doteki tokusei no dotei

    Energy Technology Data Exchange (ETDEWEB)

    Yamaguchi, H. [Saitama University, Saitama (Japan). Faculty of Engineering; Takano, H.; Ogasawara, M.; Shimosato, T. [Metropolitan Expressway Public Corp., Tokyo (Japan); Kato, M.; Okada, J. [NKK Corp., Tokyo (Japan)

    1996-07-21

    Field vibration test of the Tsurumi Tsubasa Bridge, a long span cable stayed bridge, has been conducted. Focusing on its dynamic characteristics, an identification method from test results and its validity were investigated. The natural frequency identified using mode circle and resonance curve from steady vibration test agreed with that identified by the peak method from free damping test. Accordingly, there was no difference due to identification methods, and both methods provided appropriate accuracy. The natural vibration mode obtained from the steady vibration test agreed with that obtained by the eigenvalue analysis. The dispersion of experimental values, which indicates the adaptation to mode circle method, became a scale indicating reliability of identified values. When the damping obtained by the half power method for the microtremors test is compared with that identified from the steady vibration test and free damping test, it is required to compare them at lower amplitude level region, considering that the amplitude level of microtremors test is very low. For the dynamic characteristics of the Tsurumi Tsubasa Bridge, it was found that it has lower natural frequency and higher modal damping compared with other cable stayed bridges with similar scale of span. 18 refs., 13 figs., 4 tabs.

  2. Surface vibrational spectroscopy

    International Nuclear Information System (INIS)

    Erskine, J.L.

    1984-01-01

    A brief review of recent studies which combine measurements of surface vibrational energies with lattice dynamical calculations is presented. These results suggest that surface vibrational spectroscopy offers interesting prospects for use as a molecular-level probe of surface geometry, adsorbate bond distances and molecular orientations

  3. Dynamic Error Analysis Method for Vibration Shape Reconstruction of Smart FBG Plate Structure

    Directory of Open Access Journals (Sweden)

    Hesheng Zhang

    2016-01-01

    Full Text Available Shape reconstruction of aerospace plate structure is an important issue for safe operation of aerospace vehicles. One way to achieve such reconstruction is by constructing smart fiber Bragg grating (FBG plate structure with discrete distributed FBG sensor arrays using reconstruction algorithms in which error analysis of reconstruction algorithm is a key link. Considering that traditional error analysis methods can only deal with static data, a new dynamic data error analysis method are proposed based on LMS algorithm for shape reconstruction of smart FBG plate structure. Firstly, smart FBG structure and orthogonal curved network based reconstruction method is introduced. Then, a dynamic error analysis model is proposed for dynamic reconstruction error analysis. Thirdly, the parameter identification is done for the proposed dynamic error analysis model based on least mean square (LMS algorithm. Finally, an experimental verification platform is constructed and experimental dynamic reconstruction analysis is done. Experimental results show that the dynamic characteristics of the reconstruction performance for plate structure can be obtained accurately based on the proposed dynamic error analysis method. The proposed method can also be used for other data acquisition systems and data processing systems as a general error analysis method.

  4. Exploiting elastic anharmonicity in aluminum nitride matrix for phase-synchronous frequency reference generation

    Science.gov (United States)

    Ghatge, Mayur; Tabrizian, Roozbeh

    2018-03-01

    A matrix of aluminum-nitride (AlN) waveguides is acoustically engineered to realize electrically isolated phase-synchronous frequency references through nonlinear wave-mixing. AlN rectangular waveguides are cross-coupled through a periodically perforated plate that is engineered to have a wide acoustic bandgap around a desirable frequency ( f1≈509 MHz). While the coupling plate isolates the matrix from resonant vibrations of individual waveguide constituents at f1, it is transparent to the third-order harmonic waves (3f1) that are generated through nonlinear wave-mixing. Therefore, large-signal excitation of the f1 mode in a constituent waveguide generates acoustic waves at 3f1 with an efficiency defined by elastic anharmonicity of the AlN film. The phase-synchronous propagation of the third harmonic through the matrix is amplified by a high quality-factor resonance mode at f2≈1529 MHz, which is sufficiently close to 3f1 (f2 ≅ 3f1). Such an architecture enables realization of frequency-multiplied and phase-synchronous, yet electrically and spectrally isolated, references for multi-band/carrier and spread-spectrum wireless communication systems.

  5. Study of thermophysical and anharmonic properties of fluorite compounds

    International Nuclear Information System (INIS)

    Singh, R.K.; Pandey, N.K.

    1983-01-01

    An extensive study is made of thermophysical and anharmonic properties of fluorite compounds using an interionic potential, which consists of a long-range Coulomb and three-body interactions and the short-range overlap repulsion and van der Waals attraction. The agreement achieved between experimental and theoretical results on third-order elastic constants and pressure derivatives of second order elastic constants are generally better than those obtained by others. This potential succeeds in predicting various thermophysical properties, like compressibility and its pressure and temperature derivatives, thermal expansion and Grueneisen parameters of seven crystals of fluorite structure. (author)

  6. A combined Raman spectroscopic and theoretical investigation of fundamental vibrational bands of furfuryl alcohol (2-furanmethanol)

    DEFF Research Database (Denmark)

    Barsberg, S.; Berg, Rolf W.

    2006-01-01

    . study of FA in weakly interacting environments. It is the first study of FA vibrational properties based on d. functional theory (DFT/B3LYP), and a recently proposed hybrid approach to the calcn. of fundamental frequencies, which also includes an anharmonic contribution. FA occupies five different...

  7. Remarks on the choice of trial hamiltonians for the quantum statistical treatment of anharmonic systems

    International Nuclear Information System (INIS)

    Tsallis, C.; Valle, J.W.F.

    1979-01-01

    The use of the Variational Method to discuss Quantum Statistical Mechanics of anharmonic systems requires, in order to be able to obtain the correct classical limit, the allowance for renormalization of every operator whose definition depends on the harmonic coefficients. The point is exhibited for a single anharmonic oscillator. In this particular case there is no need for mass renormalization. (Author) [pt

  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

    2015-01-01

    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. Dynamic characterization of small fibers based on the flexural vibrations of a piezoelectric cantilever probe

    International Nuclear Information System (INIS)

    Zhang, Xiaofei; Ye, Xuan; Li, Xide

    2016-01-01

    In this paper, we present a cantilever-probe system excited by a piezoelectric actuator, and use it to measure the dynamic mechanical properties of a micro- and nanoscale fiber. Coupling the fiber to the free end of the cantilever probe, we found the dynamic stiffness and damping coefficient of the fiber from the resonance frequency and the quality factor of the fiber-cantilever-probe system. The properties of Bacillus subtilis fibers measured using our proposed system agreed with tensile measurements, validating our method. Our measurements show that the piezoelectric actuator coupled to cantilever probe can be made equivalent to a clamped cantilever with an effective length, and calculated results show that the errors of measured natural frequency of the system can be ignored if the coupled fiber has an inclination angle of alignment of less than 10°. A sensitivity analysis indicates that the first or second resonant mode is the sensitive mode to test the sample’s dynamic stiffness, while the damping property has different sensitivities for the first four modes. Our theoretical analysis demonstrates that the double-cantilever probe is also an effective sensitive structure that can be used to perform dynamic loading and characterize dynamic response. Our method has the advantage of using amplitude-frequency curves to obtain the dynamic mechanical properties without directly measuring displacements and forces as in tensile tests, and it also avoids the effects of the complex surface structure and deformation presenting in contact resonance method. Our method is effective for measuring the dynamic mechanical properties of fiber-like one-dimensional (1D) materials. (paper)

  10. Dynamic characterization of small fibers based on the flexural vibrations of a piezoelectric cantilever probe

    Science.gov (United States)

    Zhang, Xiaofei; Ye, Xuan; Li, Xide

    2016-08-01

    In this paper, we present a cantilever-probe system excited by a piezoelectric actuator, and use it to measure the dynamic mechanical properties of a micro- and nanoscale fiber. Coupling the fiber to the free end of the cantilever probe, we found the dynamic stiffness and damping coefficient of the fiber from the resonance frequency and the quality factor of the fiber-cantilever-probe system. The properties of Bacillus subtilis fibers measured using our proposed system agreed with tensile measurements, validating our method. Our measurements show that the piezoelectric actuator coupled to cantilever probe can be made equivalent to a clamped cantilever with an effective length, and calculated results show that the errors of measured natural frequency of the system can be ignored if the coupled fiber has an inclination angle of alignment of less than 10°. A sensitivity analysis indicates that the first or second resonant mode is the sensitive mode to test the sample’s dynamic stiffness, while the damping property has different sensitivities for the first four modes. Our theoretical analysis demonstrates that the double-cantilever probe is also an effective sensitive structure that can be used to perform dynamic loading and characterize dynamic response. Our method has the advantage of using amplitude-frequency curves to obtain the dynamic mechanical properties without directly measuring displacements and forces as in tensile tests, and it also avoids the effects of the complex surface structure and deformation presenting in contact resonance method. Our method is effective for measuring the dynamic mechanical properties of fiber-like one-dimensional (1D) materials.

  11. Vibrational circular dichroism from ab initio molecular dynamics and nuclear velocity perturbation theory in the liquid phase

    Energy Technology Data Exchange (ETDEWEB)

    Scherrer, Arne [Martin-Luther-Universität Halle-Wittenberg, Institut für Chemie, von-Danckelmann-Platz 4, 06120 Halle (Germany); Département de Chimie, École Normale supérieure, PSL Research University, UPMC Univ Paris 06, CNRS, PASTEUR, 24 rue Lhomond, 75005 Paris (France); Sorbonne Universités, UPMC Univ Paris 06, ENS, CNRS, PASTEUR, 75005 Paris (France); Vuilleumier, Rodolphe, E-mail: rodolphe.vuilleumier@ens.fr [Département de Chimie, École Normale supérieure, PSL Research University, UPMC Univ Paris 06, CNRS, PASTEUR, 24 rue Lhomond, 75005 Paris (France); Sorbonne Universités, UPMC Univ Paris 06, ENS, CNRS, PASTEUR, 75005 Paris (France); Sebastiani, Daniel, E-mail: daniel.sebastiani@chemie.uni-halle.de [Martin-Luther-Universität Halle-Wittenberg, Institut für Chemie, von-Danckelmann-Platz 4, 06120 Halle (Germany)

    2016-08-28

    We report the first fully ab initio calculation of dynamical vibrational circular dichroism spectra in the liquid phase using nuclear velocity perturbation theory (NVPT) derived electronic currents. Our approach is rigorous and general and thus capable of treating weak interactions of chiral molecules as, e.g., chirality transfer from a chiral molecule to an achiral solvent. We use an implementation of the NVPT that is projected along the dynamics to obtain the current and magnetic dipole moments required for accurate intensities. The gauge problem in the liquid phase is resolved in a twofold approach. The electronic expectation values are evaluated in a distributed origin gauge, employing maximally localized Wannier orbitals. In a second step, the gauge invariant spectrum is obtained in terms of a scaled molecular moments, which allows to systematically include solvent effects while keeping a significant signal-to-noise ratio. We give a thorough analysis and discussion of this choice of gauge for the liquid phase. At low temperatures, we recover the established double harmonic approximation. The methodology is applied to chiral molecules ((S)-d{sub 2}-oxirane and (R)-propylene-oxide) in the gas phase and in solution. We find an excellent agreement with the theoretical and experimental references, including the emergence of signals due to chirality transfer from the solute to the (achiral) solvent.

  12. The nonlinear dynamics of a spacecraft coupled to the vibration of a contained fluid

    Science.gov (United States)

    Peterson, Lee D.; Crawley, Edward F.; Hansman, R. John

    1988-01-01

    The dynamics of a linear spacecraft mode coupled to a nonlinear low gravity slosh of a fluid in a cylindrical tank is investigated. Coupled, nonlinear equations of motion for the fluid-spacecraft dynamics are derived through an assumed mode Lagrangian method. Unlike linear fluid slosh models, this nonlinear slosh model retains two fundamental slosh modes and three secondary modes. An approximate perturbation solution of the equations of motion indicates that the nonlinear coupled system response involves fluid-spacecraft modal resonances not predicted by either a linear, or a nonlinear, uncoupled slosh analysis. Experimental results substantiate the analytical predictions.

  13. A Nonlinear Dynamic Model and Free Vibration Analysis of Deployable Mesh Reflectors

    Science.gov (United States)

    Shi, H.; Yang, B.; Thomson, M.; Fang, H.

    2011-01-01

    This paper presents a dynamic model of deployable mesh reflectors, in which geometric and material nonlinearities of such a space structure are fully described. Then, by linearization around an equilibrium configuration of the reflector structure, a linearized model is obtained. With this linearized model, the natural frequencies and mode shapes of a reflector can be computed. The nonlinear dynamic model of deployable mesh reflectors is verified by using commercial finite element software in numerical simulation. As shall be seen, the proposed nonlinear model is useful for shape (surface) control of deployable mesh reflectors under thermal loads.

  14. Quantum algebraic description of vibrational and transitional nuclear spectra

    International Nuclear Information System (INIS)

    Raychev, P.P.; Roussev, R.P.; Inrne, D.

    1995-01-01

    A physically motivated extension of the SU q (2) model of rotational nuclear spectra is introduced, which is applicable in the vibrational and transitional regions as well. The deformation parameter is related to the centrifugal stretching effect, while the new parameter c allows the spectrum to be an expansion in terms of J(J+c) instead of J(J+1), thus describing nuclear anharmonicities in a way similar to the Interacting Boson Model and the Generalized Variable Moment of Inertia model

  15. The monopole and quadrupole vibrations of a hot nucleus

    International Nuclear Information System (INIS)

    Okolowicz, J.; Drozdz, S.; Ploszajczak, M.; Caurier, E.

    1989-03-01

    An extended time-dependent Hartree-Fock approach has been applied to a description of the isoscalar giant monopole and quadrupole vibration modes in the excited nuclear system at finite temperature. The temperature dependence of the resonance characteristics is established for both modes. In anticipation of some anharmonic effects the principle of regularity and single-valuedness has been used to extract the energies of the collective modes. (orig.)

  16. Phonon anharmonicity and Gruneisen parameters of alpha-plutonium

    International Nuclear Information System (INIS)

    Filanovich, A.N.; Povzner, A.A.

    2015-01-01

    A self-consistent thermodynamic model of alpha-phase of plutonium is constructed. The calculations of thermal and elastic properties of α-Pu, carried out within this model, demonstrate that anomalously strong temperature dependence of the bulk modulus and unusually high value of the coefficient of thermal expansion of α-Pu are caused by its strong lattice anharmonicity. The isothermal and isobaric Gruneisen parameters of α-Pu and δ-Pu Pu_0_._9_6Ga_0_._0_4 are calculated. It is shown that wide spread of the values of Gruneisen parameter of α-Pu, obtained previously from different experimental data, is explained by the dependence of Gruneisen parameter of α-Pu on temperature. - Highlights: • A self-consistent thermodynamic model of alpha-plutonium is developed. • Thermal and elastic properties of alpha-plutonium are calculated. • The reason of spread in the values of Gruneisen parameter of alpha-Pu is established. • Different types of phonon anharmonicity in alpha-Pu and delta-Pu are revealed.

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

    Science.gov (United States)

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

    2012-04-21

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

  18. Probabilistic assessment of the dynamic interaction between multiple pedestrians and vertical vibrations of footbridges

    Science.gov (United States)

    Tubino, Federica

    2018-03-01

    The effect of human-structure interaction in the vertical direction for footbridges is studied based on a probabilistic approach. The bridge is modeled as a continuous dynamic system, while pedestrians are schematized as moving single-degree-of-freedom systems with random dynamic properties. The non-dimensional form of the equations of motion allows us to obtain results that can be applied in a very wide set of cases. An extensive Monte Carlo simulation campaign is performed, varying the main non-dimensional parameters identified, and the mean values and coefficients of variation of the damping ratio and of the non-dimensional natural frequency of the coupled system are reported. The results obtained can be interpreted from two different points of view. If the characterization of pedestrians' equivalent dynamic parameters is assumed as uncertain, as revealed from a current literature review, then the paper provides a range of possible variations of the coupled system damping ratio and natural frequency as a function of pedestrians' parameters. Assuming that a reliable characterization of pedestrians' dynamic parameters is available (which is not the case at present, but could be in the future), the results presented can be adopted to estimate the damping ratio and natural frequency of the coupled footbridge-pedestrian system for a very wide range of real structures.

  19. The Roller-Ground Dynamic Interaction in The Compaction Process Through Vibrations for Road Construction

    Directory of Open Access Journals (Sweden)

    Sergiu Bejan

    2016-12-01

    Full Text Available The natural soil used in filling the embankment of the road communications is characterized by the following factors: humidity, porosity, toughness. For certain factor values that describe the soil state is distinguished a certain soil behavior under the influence of the external forces applied through static or dynamic mechanical means.

  20. Vertical vibration dynamics of acoustically levitated drop containing two immiscible liquids

    Science.gov (United States)

    Zang, Duyang; Zhai, Zhicong; Li, Lin; Lin, Kejun; Li, Xiaoguang; Geng, Xingguo

    2016-09-01

    We have studied the levitation and oscillation dynamics of complex drops containing two immiscible liquids. Two types of drops, core-shell drop and abnormal-shaped drop, have been obtained depending on the levitation procedures. The oscillation dynamics of the drops have been studied using a high speed camera. It has been found that the oscillation of the abnormal-shaped drop has a longer oscillation period and decays much faster than that of the core-shell drop, which cannot be accounted for by the air resistance itself. The acoustic streaming induced by ultrasound may bring an additional force against the motion of the drop due to the Bernoulli effect. This is responsible for the enhanced damping during the oscillation in acoustic levitation.

  1. The Shock and Vibration Bulletin. Part 3. Machinery Dynamics, System Identification and Structural Analysis

    Science.gov (United States)

    1985-06-01

    purposes. 55 15 525 + 2 225L L53 + L3 ) + 2G3(L 2 + L35L4 + L45)" For the present system identification + 2G(L45 2 + L45L5 + L5 "L 1 technique, the...orbital model is comprised of 257 nodes and 819 dynamic:"DOF’s. k; were compared to ITD results for a wide variety of TD input parameters. Overall, the

  2. Isotope effects in lithium hydride and lithium deuteride crystals by molecular dynamics simulations.

    Science.gov (United States)

    Dammak, Hichem; Antoshchenkova, Ekaterina; Hayoun, Marc; Finocchi, Fabio

    2012-10-31

    Molecular dynamics (MD) simulations have been carried out to study isotope effects in lithium hydride and lithium deuteride crystals. Quantum effects on nuclear motion have been included through a quantum thermal bath (QTB). The interatomic forces were described either within the density functional theory (DFT) in the generalized gradient approximation (GGA) or by the phenomenological approach using the shell model. For both models, the isotopic shift in the lattice parameter can be successfully predicted by QTB-MD simulations. The slope of the experimental isotopic shift in pressure is satisfactorily reproduced by QTB-MD within DFT-GGA, in contrast to both density functional perturbation theory and QTB-MD with the shell model. We have analyzed the reasons for these discrepancies through the vibrational densities of states and the isotopic shifts in bulk modulus. The results illustrate the importance of anharmonic contributions to vibrations and to the isotopic pressure shift between LiH and LiD.

  3. Measurement of 3-D Vibrational Motion by Dynamic Photogrammetry Using Least-Square Image Matching for Sub-Pixel Targeting to Improve Accuracy

    Science.gov (United States)

    Lee, Hyoseong; Rhee, Huinam; Oh, Jae Hong; Park, Jin Ho

    2016-01-01

    This paper deals with an improved methodology to measure three-dimensional dynamic displacements of a structure by digital close-range photogrammetry. A series of stereo images of a vibrating structure installed with targets are taken at specified intervals by using two daily-use cameras. A new methodology is proposed to accurately trace the spatial displacement of each target in three-dimensional space. This method combines the correlation and the least-square image matching so that the sub-pixel targeting can be obtained to increase the measurement accuracy. Collinearity and space resection theory are used to determine the interior and exterior orientation parameters. To verify the proposed method, experiments have been performed to measure displacements of a cantilevered beam excited by an electrodynamic shaker, which is vibrating in a complex configuration with mixed bending and torsional motions simultaneously with multiple frequencies. The results by the present method showed good agreement with the measurement by two laser displacement sensors. The proposed methodology only requires inexpensive daily-use cameras, and can remotely detect the dynamic displacement of a structure vibrating in a complex three-dimensional defection shape up to sub-pixel accuracy. It has abundant potential applications to various fields, e.g., remote vibration monitoring of an inaccessible or dangerous facility. PMID:26978366

  4. Quantum dynamics study on the binding of a positron to vibrationally excited states of hydrogen cyanide molecule

    Science.gov (United States)

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

    2017-05-01

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

  5. Proximity-interference wake-induced vibration at subcritical Re: Mechanism analysis using a linear dynamic model

    Science.gov (United States)

    Li, Xintao; Zhang, Weiwei; Gao, Chuanqiang

    2018-03-01

    Wake-induced vibration (WIV) contains rich and complex phenomena due to the flow interference between cylinders. The aim of the present study is to gain physical insight into the intrinsic dynamics of WIV via linear stability analysis (LSA) of the fluid-structure interaction (FSI) system. A reduced-order-model-based linear dynamic model, combined with the direct computational fluid dynamics/computational structural dynamics simulation method, is adopted to investigate WIV in two identical tandem cylinders at low Re. The spacing ratio L/D, with L as the center-to-center distance and D as the diameter of cylinders, is selected as 2.0 to consider the effect of proximity flow interference. Results show that extensive WIV along with the vortex shedding could occur at subcritical Re conditions due to the instability of one coupled mode (i.e., coupled mode I, CM-I) of the FSI system. The eigenfrequency of CM-I transfers smoothly from close to the reduced natural frequency of structure to the eigenfrequency of uncoupled wake mode as the reduced velocity U* increases. Thus, CM-I characterizes as the structure mode (SM) at low U*, while it characterizes as the wake mode (WM) at large U*. Mode conversion of CM-I is the primary cause of the "frequency transition" phenomenon observed in WIV responses. Furthermore, LSA indicates that there exists a critical mass ratio mcr*, below which no upper instability boundary of CM-I exists (Uup p e r *→∞ ). The unbounded instability of CM-I ultimately leads to the "infinite WIV" phenomenon. The neutral stability boundaries for WIV in the (Re, U*) plane are determined through LSA. It is shown that the lowest Re possible for WIV regarding the present configuration is R el o w e s t≈34 . LSA accurately captures the dynamics of WIV at subcritical Re and reveals that it is essentially a fluid-elastic instability problem. This work lays a good foundation for the investigation of WIV at supercritical high Re and gives enlightenment to the

  6. Analytical Study on Dynamic Response of Deep Foundation Pit Support Structure under the Action of Subway Train Vibration Load: A Case Study of Deep Foundation Pit of the New Museum Near Metro Line 2 in Chengdu, China

    Directory of Open Access Journals (Sweden)

    Zhu Dapeng

    2015-01-01

    Full Text Available Presently, foundation pit support structures are generally regarded as the temporary structures and the impact of vibration loads is often overlooked. As opposed to static and seismic loads, the vibration loads of subway trains are a type of cyclic load with a relatively long duration of action and a definite cycle; it is of great importance for the design of foundation pit support structures to correctly evaluate the impact of subway train vibrations on deep foundation pit and support works. In this paper, a dynamic three-dimensional numerical model is built that considers the vibration load of subway trains on the basis of the static numerical model for deep foundation pit support structures and simplified train loads to study the impact of train vibrations on deep foundation pit and permanent support structures. Studies have shown that the dynamic response of surface displacement mainly occurs in the early period of dynamic load, the vibration load of subway trains has little impact on ground subsidence, the support pile structure is in an elastic state during dynamic response under the action of subway train vibrations, and the action of train vibration loads is inimical to the safety of foundation pit support structures and should be closely studied.

  7. The Shock and Vibration Bulletin. Part 3. Analytical Methods, Dynamic Analysis, Vehicle Systems

    Science.gov (United States)

    1981-05-01

    1 Strnge Spcingramtr Fig 3% aito fma qaedslcmn ihsrne pcn 654 12 100 0 0 0 4 0 s 0 2 Distance along peal edge in - - Fig. 4 - Variation of...7 ~ ! v’j 4 pq -1 iijiL - -bp(C) I bpp ’ (24) L V* ki k2K 2 + (1 (ZT~~ - !I + !- 2) Y(IJ) and the value of bpp ’ can be tabulated as in 101 L .’blel1I...mI Table It. Values of bpp in Equation (24) The assembling of equations for a gun dynamics problem is more involved. The basic r1 procedures

  8. The Generalized Coherent State ansatz: Application to quantum electron-vibrational dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Borrelli, Raffaele, E-mail: raffaele.borrelli@unito.it [DISAFA, Università di Torino, I-10095 Grugliasco (Italy); Gelin, Maxim F. [Departement of Chemistry, Technische Universität München, D-85747 Garching (Germany)

    2016-12-20

    A new ansatz for molecular vibronic wave functions based on a superposition of time-dependent Generalized Coherent States is developed and analysed. The methodology is specifically tailored to describe the time evolution of the wave function of a system in which several interacting electronic states are coupled to a bath of harmonic oscillators. The equations of motion for the wave packet parameters are obtained by using the Dirac–Frenkel time-dependent variational principle. The methodology is used to describe the quantum dynamical behavior of a model polaron system and its scaling and convergence properties are discussed and compared with numerically exact results.

  9. Characterization of the dynamic behaviour of flax fibre reinforced composites using vibration measurements

    Science.gov (United States)

    El-Hafidi, Ali; Birame Gning, Papa; Piezel, Benoit; Fontaine, Stéphane

    2017-10-01

    Experimental and numerical methods to identify the linear viscoelastic properties of flax fibre reinforced epoxy (FFRE) composite are presented in this study. The method relies on the evolution of storage modulus and loss factor as observed through the frequency response. Free-free symmetrically guided beams were excited on the dynamic range of 10 Hz to 4 kHz with a swept sine excitation focused around their first modes. A fractional derivative Zener model has been identified to predict the complex moduli. A modified ply constitutive law has been then implemented in a classical laminates theory calculation (CLT) routine.

  10. The Shock and Vibration Bulletin. Part 4. Structural Dynamics, Systems Identification, Computer Applications.

    Science.gov (United States)

    1977-09-01

    FUNDAMENTAL FREQUENCIES OF ORTHOTROPIC PLATES WITH VARIOUS PLANFORMS AND EDGE CONDITIONS C.W. Bert, The University of Oklahoma, Norman , OK DYNAMIC RESPONSE OF...OF AN ADAPTIVE FILTER AS A DIGITAL TRACKING FILTER D.O. Smallwood and D.L. Gregory, Sandia Laboratories, Albuquerque, NM TOTAL MISSION ENVIRONMENTAL...Engineering, July 1962 . , 6. John D. Favour, MaClom C. Mitchell and 18. S.R. Ibrahim and E.C. Mikulcik, "A Time Norman L. Olson, "Transient Test Tech

  11. An approach to global rovibrational analysis based on anharmonic ladder operators: Application to Hydrogen Selenide (H{sub 2}{sup 80}Se)

    Energy Technology Data Exchange (ETDEWEB)

    Alvarez-Bajo, O. [Dpto. Fisica Aplicada, Facultad de Ciencias Experimentales, Universidad de Huelva, 21071 Huelva (Spain); Carvajal, M., E-mail: miguel.carvajal@dfa.uhu.es [Dpto. Fisica Aplicada, Facultad de Ciencias Experimentales, Universidad de Huelva, 21071 Huelva (Spain); Perez-Bernal, F. [Dpto. Fisica Aplicada, Facultad de Ciencias Experimentales, Universidad de Huelva, 21071 Huelva (Spain)

    2012-01-02

    Graphical abstract: Schematic diagram of a bent triatomic molecule, depicting the atom numbering, and molecular axis system. An algebraic approach to perform global rovibrational analysis is presented. Highlights: Black-Right-Pointing-Pointer Novel approach for a global rovibrational analysis of polyatomic molecules spectra. Black-Right-Pointing-Pointer One-dimensional vibron model limit combined with rotational degrees of freedom. Black-Right-Pointing-Pointer Phase space Hamiltonian written in terms of anharmonic ladder operators. Black-Right-Pointing-Pointer Algebraic calculations performed with a symmetry-adapted rovibrational basis. Black-Right-Pointing-Pointer Description of the rovibrational spectrum of H{sub 2}Se in the ground electronic state. - Abstract: An algebraic approach to perform global rovibrational analysis of molecular spectra is presented. The approach combines the one-dimensional limit of the vibron model with rotational degrees of freedom. The model is based on the expression of the phase space Hamiltonian in terms of anharmonic ladder operators and the use of a symmetry-adapted basis set given by the linear combination of products of local vibrational and rotational wavefunctions. As an example we model the rovibrational spectra of a bent triatomic molecule, providing a global analysis for vibrational bands up to polyad 12 and J{sub max} = 5 of Hydrogen Selenide (H{sub 2}Se). Satisfactory fits of vibrational and rovibrational energies are obtained. A prediction of 2579 rovibrational energies up to J Less-Than-Or-Slanted-Equal-To 5 and polyad 12 for the 140 lowest vibrational bands is also obtained. A possible extension of the model to reach spectroscopic quality results in larger molecular systems is also given.

  12. Free vibration analysis of straight-line beam regarded as distributed system by combining Wittrick-Williams algorithm and transfer dynamic stiffness coefficient method

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Myung Soo; Yang, Kyong Uk [Chonnam National University, Yeosu (Korea, Republic of); Kondou, Takahiro [Kyushu University, Fukuoka (Japan); Bonkobara, Yasuhiro [University of Miyazaki, Miyazaki (Japan)

    2016-03-15

    We developed a method for analyzing the free vibration of a structure regarded as a distributed system, by combining the Wittrick-Williams algorithm and the transfer dynamic stiffness coefficient method. A computational algorithm was formulated for analyzing the free vibration of a straight-line beam regarded as a distributed system, to explain the concept of the developed method. To verify the effectiveness of the developed method, the natural frequencies of straight-line beams were computed using the finite element method, transfer matrix method, transfer dynamic stiffness coefficient method, the exact solution, and the developed method. By comparing the computational results of the developed method with those of the other methods, we confirmed that the developed method exhibited superior performance over the other methods in terms of computational accuracy, cost and user convenience.

  13. Structural Dynamics

    International Nuclear Information System (INIS)

    Kim, Du Gi

    2005-08-01

    This book introduces summary of structural dynamics, the reason of learning of structural dynamics, single-degree of freedom system, simple harmonic vibration and application, numerical analysis method, such as time domain and frequency domain and nonlinear system, multi-degree of freedom system random vibration over discrete distribution, continuous distribution and extreme value distribution, circumstance vibration, earth quake vibration, including input earthquake, and earthquake-resistant design and capacity spectrum method, wind oscillation wave vibration, vibration control and maintenance control.

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

    Science.gov (United States)

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

    2018-02-01

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

  15. Relationship between vibrations of tubular elements of power equipment and dynamic characteristics of longitudinal two-phase flow

    International Nuclear Information System (INIS)

    Fokin, B.S.; Gol'dberg, E.N.

    1979-01-01

    Analytical results of statistical nature of forces exciting vibrations of tubular elements, which are flown around with two-phase flows, are given. Relationships for the calculation of a mean-square amplitude and vibration frequency of a tubular element flown around with a two-phase mixture have been obtained. The relationships are confirmed experimentally

  16. Dynamic vibration measurements at the fundaments of wind power plants to reduce the expenses during maintenance; Dynamische Schwingungsmessungen an WEA-Fundamenten zur Kostenreduzierung bei der Instandhaltung

    Energy Technology Data Exchange (ETDEWEB)

    Deininger, Klaus [KTW Umweltschutztechnik GmbH, Mellingen (Germany)

    2013-06-01

    The author of the contribution under consideration reports on dynamic vibration measurements at the foundations of wind power plants. Typical damages at these foundations as well as various options of sealing are described. The author recommends the installation of condition monitoring systems which punctually display critical states of wind power plants using the global positioning system or direct involvement in the entire data of the wind power plant.

  17. State Space Formulation of Nonlinear Vibration Responses Collected from a Dynamic Rotor-Bearing System: An Extension of Bearing Diagnostics to Bearing Prognostics

    OpenAIRE

    Peter W. Tse; Dong Wang

    2017-01-01

    Bearings are widely used in various industries to support rotating shafts. Their failures accelerate failures of other adjacent components and may cause unexpected machine breakdowns. In recent years, nonlinear vibration responses collected from a dynamic rotor-bearing system have been widely analyzed for bearing diagnostics. Numerous methods have been proposed to identify different bearing faults. However, these methods are unable to predict the future health conditions of bearings. To exten...

  18. Positron-attachment to small molecules: Vibrational enhancement of positron affinities with configuration interaction level of multi-component molecular orbital approach

    Energy Technology Data Exchange (ETDEWEB)

    Tachikawa, Masanori [Quantum Chemistry Division, Graduate School of NanoBioScience, Yokohama City University, 22-2 Seto, Kanazawa, Yokohama 236-0027 (Japan)

    2015-12-31

    To theoretically demonstrate the binding of a positron to small polarized molecules, we have calculated the vibrational averaged positron affinity (PA) values along the local vibrational contribution with the configuration interaction level of multi-component molecular orbital method. This method can take the electron-positron correlation contribution into account through single electronic - single positronic excitation configurations. The PA values are enhanced by including the local vibrational contribution from vertical PA values due to the anharmonicity of the potential.

  19. Analysis of dynamic enhancement of natural convection cooling by a discrete vibrating plate

    Energy Technology Data Exchange (ETDEWEB)

    Florio, L.A.; Harnoy, A. [New Jersey Institute of Technology, Department of Mechanical Engineering, Newark, NJ (United States)

    2006-12-15

    A dynamic means of locally enhancing laminar natural convection cooling in a vertical channel through the localized application of fluid oscillations is numerically investigated. The two-dimensional system considered for these purposes is a vertical channel with a small transversely oscillating plate placed near a constant heat flux channel wall. The flow and heat transfer in the system resulting from the combined effects of the natural convection and the oscillating plate were determined. The results indicate that for displacement amplitudes of at least one-third of the mean spacing and with dimensionless frequencies (Re/{radical}(Gr)) of at least 2{pi}, the local heat transfer coefficient can be enhanced by as much as 41%. (orig.)

  20. Knee Joint Vibration Signal Analysis with Matching Pursuit Decomposition and Dynamic Weighted Classifier Fusion

    Directory of Open Access Journals (Sweden)

    Suxian Cai

    2013-01-01

    detected with the fixed threshold in the time domain. To perform a better classification over the data set of 89 VAG signals, we applied a novel classifier fusion system based on the dynamic weighted fusion (DWF method to ameliorate the classification performance. For comparison, a single leastsquares support vector machine (LS-SVM and the Bagging ensemble were used for the classification task as well. The results in terms of overall accuracy in percentage and area under the receiver operating characteristic curve obtained with the DWF-based classifier fusion method reached 88.76% and 0.9515, respectively, which demonstrated the effectiveness and superiority of the DWF method with two distinct features for the VAG signal analysis.

  1. Dynamic and energetic characteristics of a bistable piezoelectric vibration energy harvester with an elastic magnifier

    Science.gov (United States)

    Wang, Guangqing; Liao, Wei-Hsin; Yang, Binqiang; Wang, Xuebao; Xu, Wentan; Li, Xiuling

    2018-05-01

    Bistable piezoelectric energy harvesters are being increasingly seen as an alternative to batteries in low-power devices. However, their energy harvesting characteristics are limited. To enhance these, we use a configuration including an elastic magnifier to amplify base excitation and provide sufficient kinetic energy to overcome potential well barriers, thus leading to large-amplitude bistable motion. We derive the distributed parameter mathematical model of this configuration by using Hamilton's principle. We then investigate the nonlinear dynamic behaviors and energetic characteristics and analyze the bifurcation for the equilibrium solution of the model. The simulations and experiments show high electromechanical responses and energy generation characteristics of the proposed system over a broad frequency band. The results suggest that, compared with a typical bistable piezoelectric energy harvester, the proposed energy harvester system with an elastic magnifier can provide higher output over a broader frequency band at lower excitation levels by adjusting the system's mass and stiffness ratios.

  2. Anharmonic, dimensionality and size effects in phonon transport

    Science.gov (United States)

    Thomas, Iorwerth O.; Srivastava, G. P.

    2017-12-01

    We have developed and employed a numerically efficient semi- ab initio theory, based on density-functional and relaxation-time schemes, to examine anharmonic, dimensionality and size effects in phonon transport in three- and two-dimensional solids of different crystal symmetries. Our method uses third- and fourth-order terms in crystal Hamiltonian expressed in terms of a temperature-dependent Grüneisen’s constant. All input to numerical calculations are generated from phonon calculations based on the density-functional perturbation theory. It is found that four-phonon processes make important and measurable contribution to lattice thermal resistivity above the Debye temperature. From our numerical results for bulk Si, bulk Ge, bulk MoS2 and monolayer MoS2 we find that the sample length dependence of phonon conductivity is significantly stronger in low-dimensional solids.

  3. Terahertz generation via laser coupling to anharmonic carbon nanotube array

    Science.gov (United States)

    Sharma, Soni; Vijay, A.

    2018-02-01

    A scheme of terahertz radiation generation employing a matrix of anharmonic carbon nanotubes (CNTs) embedded in silica is proposed. The matrix is irradiated by two collinear laser beams that induce large excursions on CNT electrons and exert a nonlinear force at the beat frequency ω = ω1-ω2. The force derives a nonlinear current producing THz radiation. The THz field is resonantly enhanced at the plasmon resource, ω = ω p ( 1 + β ) / √{ 2 } , where ωp is the plasma frequency and β is a characteristic parameter. Collisions are a limiting factor, suppressing the plasmon resonance. For typical values of plasma parameters, we obtain power conversion efficiency of the order of 10-6.

  4. Approximation methods for the partition functions of anharmonic systems

    International Nuclear Information System (INIS)

    Lew, P.; Ishida, T.

    1979-07-01

    The analytical approximations for the classical, quantum mechanical and reduced partition functions of the diatomic molecule oscillating internally under the influence of the Morse potential have been derived and their convergences have been tested numerically. This successful analytical method is used in the treatment of anharmonic systems. Using Schwinger perturbation method in the framework of second quantization formulism, the reduced partition function of polyatomic systems can be put into an expression which consists separately of contributions from the harmonic terms, Morse potential correction terms and interaction terms due to the off-diagonal potential coefficients. The calculated results of the reduced partition function from the approximation method on the 2-D and 3-D model systems agree well with the numerical exact calculations

  5. Anharmonic effective pair potentials of gold under high pressure and high temperature

    CERN Document Server

    Okube, M; Ohtaka, O; Fukui, H; Katayama, Y; Utsumi, W

    2002-01-01

    In order to examine the effect of pressure on the anharmonicity of Au, extended x-ray absorption fine-structure spectra near the Au L sub 3 edge were measured in the temperature range from 300 to 1100 K under pressures up to 14 GPa using large-volume high-pressure devices and synchrotron radiation. The anharmonic effective pair potentials of Au, V (u) = au sup 2 + bu sup 3 , at 0.1 MPa, 6 and 14 GPa have been calculated. The pressure dependence of the thermal expansion coefficients has also been evaluated. The reliability of the anharmonic correction proposed on the basis of the Anderson scale has been discussed.

  6. Electrical and mechanical anharmonicities from NIR-VCD spectra of compounds exhibiting axial and planar chirality: the cases of (S)-2,3-pentadiene and methyl-d(3) (R)- and (S)-[2.2]paracyclophane-4-carboxylate.

    Science.gov (United States)

    Abbate, Sergio; Longhi, Giovanna; Gangemi, Fabrizio; Gangemi, Roberto; Superchi, Stefano; Caporusso, Anna Maria; Ruzziconi, Renzo

    2011-10-01

    The IR and Near infrared (NIR) vibrational circular dichroism (VCD) spectra of molecules endowed with noncentral chirality have been investigated. Data for fundamental, first, and second overtone regions of (S)-2,3-pentadiene, exhibiting axial chirality, and methyl-d(3) (R)- and (S)-[2.2]paracyclophane-4-carboxylate, exhibiting planar chirality have been measured and analyzed. The analysis of NIR and IR VCD spectra was based on the local-mode model and the use of density functional theory (DFT), providing mechanical and electrical anharmonic terms for all CH-bonds. The comparison of experimental and calculated spectra is satisfactory and allows one to monitor fine details in the asymmetric charge distribution in the molecules: these details consist in the harmonic frequencies, in the principal anharmonicity constants, in both the atomic polar and axial tensors and in their first and second derivatives with respect to the CH-stretching coordinates. Copyright © 2011 Wiley-Liss, Inc.

  7. Instantaneous and dynamical decoherence

    Science.gov (United States)

    Polonyi, Janos

    2018-04-01

    Two manifestations of decoherence, called instantaneous and dynamical, are investigated. The former reflects the suppression of the interference between the components of the current state while the latter reflects that within the initial state. These types of decoherence are computed in the case of the Brownian motion and the harmonic and anharmonic oscillators within the semiclassical approximation. A remarkable phenomenon, namely the opposite orientation of the time arrow of the dynamical variables compared to that of the quantum fluctuations generates a double exponential time dependence of the dynamical decoherence in the presence of a harmonic force. For the weakly anharmonic oscillator the dynamical decoherence is found to depend in a singular way on the amount of the anharmonicity.

  8. Planarizing cytosine: The S1 state structure, vibrations, and nonradiative dynamics of jet-cooled 5,6-trimethylenecytosine

    Science.gov (United States)

    Trachsel, Maria A.; Lobsiger, Simon; Schär, Tobias; Blancafort, Lluís; Leutwyler, Samuel

    2017-06-01

    We measure the S0 → S1 spectrum and time-resolved S1 state nonradiative dynamics of the "clamped" cytosine derivative 5,6-trimethylenecytosine (TMCyt) in a supersonic jet, using two-color resonant two-photon ionization (R2PI), UV/UV holeburning, and ns time-resolved pump/delayed ionization. The experiments are complemented with spin-component scaled second-order approximate coupled cluster (SCS-CC2), time-dependent density functional theory, and multi-state second-order perturbation-theory (MS-CASPT2) ab initio calculations. While the R2PI spectrum of cytosine breaks off ˜500 cm-1 above its 000 band, that of TMCyt extends up to +4400 cm-1 higher, with over a hundred resolved vibronic bands. Thus, clamping the cytosine C5-C6 bond allows us to explore the S1 state vibrations and S0 → S1 geometry changes in detail. The TMCyt S1 state out-of-plane vibrations ν1', ν3', and ν5' lie below 420 cm-1, and the in-plane ν11', ν12', and ν23' vibrational fundamentals appear at 450, 470, and 944 cm-1. S0 → S1 vibronic simulations based on SCS-CC2 calculations agree well with experiment if the calculated ν1', ν3', and ν5' frequencies are reduced by a factor of 2-3. MS-CASPT2 calculations predict that the ethylene-type S1 ⇝ S0 conical intersection (CI) increases from +366 cm-1 in cytosine to >6000 cm-1 in TMCyt, explaining the long lifetime and extended S0 → S1 spectrum. The lowest-energy S1 ⇝ S0 CI of TMCyt is the "amino out-of-plane" (OPX) intersection, calculated at +4190 cm-1. The experimental S1 ⇝ S0 internal conversion rate constant at the S1(v'=0 ) level is kI C=0.98 -2.2 ṡ1 08 s-1, which is ˜10 times smaller than in 1-methylcytosine and cytosine. The S1(v'=0 ) level relaxes into the T1(3π π *) state by intersystem crossing with kI S C=0.41 -1.6 ṡ1 08 s-1. The T1 state energy is measured to lie 24 580 ±560 cm-1 above the S0 state. The S1(v'=0 ) lifetime is τ =2.9 ns, resulting in an estimated fluorescence quantum yield of Φf l=24 %. Intense

  9. Molecular dynamics and simulations study on the vibrational and electronic solvatochromism of benzophenone

    Energy Technology Data Exchange (ETDEWEB)

    Ravi Kumar, Venkatraman; Umapathy, Siva, E-mail: umapathy@ipc.iisc.ernet.in, E-mail: chandra@bii.a-star.edu.sg [Inorganic and Physical Chemistry Department, Indian Institute of Science, Bangalore 560012 (India); Verma, Chandra, E-mail: umapathy@ipc.iisc.ernet.in, E-mail: chandra@bii.a-star.edu.sg [Bioinformatics Institute - A*STAR, 30 Biopolis Street, # 07-01 Matrix, Singapore 138671 (Singapore); School of Biological Sciences, Nanyang Technological University, 60 Nanyang Drive, Singapore 637551 (Singapore); Department of Biological Sciences, National University of Singapore, 14 Science Drive 4, Singapore 117543 (Singapore)

    2016-02-14

    Solvent plays a key role in diverse physico-chemical and biological processes. Therefore, understanding solute-solvent interactions at the molecular level of detail is of utmost importance. A comprehensive solvatochromic analysis of benzophenone (Bzp) was carried out in various solvents using Raman and electronic spectroscopy, in conjunction with Density Functional Theory (DFT) calculations of supramolecular solute-solvent clusters generated using classical Molecular Dynamics Simulations (c-MDSs). The >C=O stretching frequency undergoes a bathochromic shift with solvent polarity. Interestingly, in protic solvents this peak appears as a doublet: c-MDS and ad hoc explicit solvent ab initio calculations suggest that the lower and higher frequency peaks are associated with the hydrogen bonded and dangling carbonyl group of Bzp, respectively. Additionally, the dangling carbonyl in methanol (MeOH) solvent is 4 cm{sup −1} blue-shifted relative to acetonitrile solvent, despite their similar dipolarity/polarizability. This suggests that the cybotactic region of the dangling carbonyl group in MeOH is very different from its bulk solvent structure. Therefore, we propose that this blue-shift of the dangling carbonyl originates in the hydrophobic solvation shell around it resulting from extended hydrogen bonding network of the protic solvents. Furthermore, the 1{sup 1}nπ{sup ∗} (band I) and 1{sup 1}ππ{sup ∗} (band II) electronic transitions show a hypsochromic and bathochromic shift, respectively. In particular, these shifts in protic solvents are due to differences in their excited state-hydrogen bonding mechanisms. Additionally, a linear relationship is obtained for band I and the >C=O stretching frequency (cm{sup −1}), which suggests that the different excitation wavelengths in band I correspond to different solvation states. Therefore, we hypothesize that the variation in excitation wavelengths in band I could arise from different solvation states leading to

  10. Strong anharmonicity in the phonon spectra of PbTe and SnTe from first principles

    Science.gov (United States)

    Ribeiro, Guilherme A. S.; Paulatto, Lorenzo; Bianco, Raffaello; Errea, Ion; Mauri, Francesco; Calandra, Matteo

    2018-01-01

    At room temperature, PbTe and SnTe are efficient thermoelectrics with a cubic structure. At low temperature, SnTe undergoes a ferroelectric transition with a critical temperature strongly dependent on the hole concentration, while PbTe is an incipient ferroelectric. By using the stochastic self-consistent harmonic approximation, we investigate the anharmonic phonon spectra and the occurrence of a ferroelectric transition in both systems. We find that vibrational spectra strongly depend on the approximation used for the exchange-correlation kernel in density-functional theory. If gradient corrections and the theoretical volume are employed, then the calculation of the phonon frequencies as obtained from the diagonalization of the free-energy Hessian leads to phonon spectra in good agreement with experimental data for both systems. In PbTe we evaluate the linear thermal expansion coefficient γ =2.3 ×10-5K-1 , finding it to be in good agreement with experimental value of γ =2.04 ×10-5K-1 . Furthermore, we study the phonon spectrum and we do reproduce the transverse optical mode phonon satellite detected in inelastic neutron scattering and the crossing between the transverse optical and the longitudinal acoustic modes along the Γ X direction. The phonon satellite becomes broader at high temperatures but its energy is essentially temperature independent, in agreement with experiments. We decompose the self-consistent harmonic free energy in second-, third-, and fourth-order anharmonic terms. We find that the third- and fourth-order terms are small. However, treating the third-order term perturbatively on top of the second-order self-consistent harmonic free energy overestimates the energy of the satellite associated with the transverse optical mode. On the contrary, a perturbative treatment on top of the harmonic Hamiltonian breaks down and leads to imaginary phonon frequencies already at 300 K. In the case of SnTe, we describe the occurrence of a ferroelectric

  11. Exploring of PST-TBPM in Monitoring Dynamic Deformation of Steel Structure in Vibration

    Science.gov (United States)

    Chen, Mingzhi; Zhao, Yongqian; Hai, Hua; Yu, Chengxin; Zhang, Guojian

    2018-01-01

    In order to monitor the dynamic deformation of steel structure in the real-time, digital photography is used in this paper. Firstly, the grid method is used correct the distortion of digital camera. Then the digital cameras are used to capture the initial and experimental images of steel structure to obtain its relative deformation. PST-TBPM (photographing scale transformation-time baseline parallax method) is used to eliminate the parallax error and convert the pixel change value of deformation points into the actual displacement value. In order to visualize the deformation trend of steel structure, the deformation curves are drawn based on the deformation value of deformation points. Results show that the average absolute accuracy and relative accuracy of PST-TBPM are 0.28mm and 1.1‰, respectively. Digital photography used in this study can meet accuracy requirements of steel structure deformation monitoring. It also can warn the safety of steel structure and provide data support for managers’ safety decisions based on the deformation curves on site.

  12. A spectral dynamic stiffness method for free vibration analysis of plane elastodynamic problems

    Science.gov (United States)

    Liu, X.; Banerjee, J. R.

    2017-03-01

    A highly efficient and accurate analytical spectral dynamic stiffness (SDS) method for modal analysis of plane elastodynamic problems based on both plane stress and plane strain assumptions is presented in this paper. First, the general solution satisfying the governing differential equation exactly is derived by applying two types of one-dimensional modified Fourier series. Then the SDS matrix for an element is formulated symbolically using the general solution. The SDS matrices are assembled directly in a similar way to that of the finite element method, demonstrating the method's capability to model complex structures. Any arbitrary boundary conditions are represented accurately in the form of the modified Fourier series. The Wittrick-Williams algorithm is then used as the solution technique where the mode count problem (J0) of a fully-clamped element is resolved. The proposed method gives highly accurate solutions with remarkable computational efficiency, covering low, medium and high frequency ranges. The method is applied to both plane stress and plane strain problems with simple as well as complex geometries. All results from the theory in this paper are accurate up to the last figures quoted to serve as benchmarks.

  13. AB-INITIO CALCULATIONS OF ANHARMONIC VIBRATIONAL TRANSITION INTENSITIES OF TRANS-2,3-DIDEUTERIOOXIRANE

    DEFF Research Database (Denmark)

    Bludsky, O.; Bak, Keld L.; JORGENSEN, P

    1995-01-01

    The quartic force field and the cubic dipole moment surface are calculated for trans-2,3-dideuteriooxirane at the self-consistent field and the second order Moller-Plesset levels of theory using a triple zeta plus two polarization functions basis set. Contact transformation theory is used to dete...

  14. Anharmonicities in vibrational spectra of deformed nuclei discussed in a simple model. Pt. 2

    International Nuclear Information System (INIS)

    Piepenbring, R.; Silvestre-Brac, B.; Szymanski, Z.

    1982-01-01

    The Lipkin-Nogami method is applied to the multiphonon treatment of a model for which the exact solution is available. The better treatment of the number fluctuation improves drastically the ground-state energy, and to a less extent the energy spectrun. The domain of validity of the multiphonon method is enlarged with the help of the Nogami treatment. However, other observables cannot be easily described. The Lipkin-Nogami method is also compared to exact projection on good particle number in some particular cases. (orig.)

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

    Science.gov (United States)

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

    2018-06-01

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

  16. Femtosecond time-resolved vibrational SFG spectroscopy of CO/Ru( 0 0 1 )

    Science.gov (United States)

    Hess, Ch.; Wolf, M.; Roke, S.; Bonn, M.

    2002-04-01

    Vibrational sum-frequency generation (SFG) employing femtosecond infrared (IR) laser pulses is used to study the dynamics of the C-O stretch vibration on Ru(0 0 1). Time-resolved measurements of the free induction decay (FID) of the IR-polarization for 0.33 ML CO/Ru(0 0 1) exhibit single exponential decays over three decades corresponding to dephasing times of T2=1.94 ps at 95 K and T2=1.16 ps at 340 K. This is consistent with pure homogeneous broadening due to anharmonic coupling with the thermally activated low-frequency dephasing mode together with a contribution from saturation of the IR transition. In pump-probe SFG experiments using a strong visible (VIS) pump pulse the perturbation of the FID leads to transient line shifts even at negative delay times, i.e. when the IR-VIS SFG probe pair precedes the pump pulse. Based on an analysis of the time-dependent polarization we discuss the influence of the perturbed FID on time-resolved SFG spectra. We investigate how coherent effects affect the SFG spectra and we examine the time resolution in these experiments, in particular in dependence of the dephasing time.

  17. Capturing inhomogeneous broadening of the -CN stretch vibration in a Langmuir monolayer with high-resolution spectra and ultrafast vibrational dynamics in sum-frequency generation vibrational spectroscopy (SFG-VS)

    Science.gov (United States)

    Velarde, Luis; Wang, Hong-fei

    2013-08-01

    While in principle the frequency-domain and time-domain spectroscopic measurements should generate identical information for a given molecular system, the inhomogeneous character of surface vibrations in sum-frequency generation vibrational spectroscopy (SFG-VS) studies has only been studied with time-domain SFG-VS by mapping the decay of the vibrational polarization using ultrafast lasers, this due to the lack of SFG vibrational spectra with high enough spectral resolution and accurate enough lineshape. Here, with the recently developed high-resolution broadband SFG-VS (HR-BB-SFG-VS) technique, we show that the inhomogeneous lineshape can be obtained in the frequency-domain for the anchoring CN stretch of the 4-n-octyl-4'-cyanobiphenyl (8CB) Langmuir monolayer at the air-water interface, and that an excellent agreement with the time-domain SFG free-induction-decay can be established. We found that the 8CB CN stretch spectrum consists of a single peak centered at 2234.00 ± 0.01 cm-1 with a total linewidth of 10.9 ± 0.3 cm-1 at half maximum. The Lorentzian contribution accounts only for 4.7 ± 0.4 cm-1 to this width and the Gaussian (inhomogeneous) broadening for as much as 8.1 ± 0.2 cm-1. Polarization analysis of the -CN spectra showed that the -CN group is tilted 57° ± 2° from the surface normal. The large heterogeneity in the -CN spectrum is tentatively attributed to the -CN group interactions with the interfacial water molecules penetrated/accommodated into the 8CB monolayer, a unique phenomenon for the nCB Langmuir monolayers reported previously.

  18. [Dynamics of vegetative indicators induced by low-frequency magnetotherapy and EHF-puncture in hypertensive workers exposed to vibration].

    Science.gov (United States)

    Drobyshev, V A; Efremov, A V; Loseva, M I; Sukharevskaia, T M; Michurin, A I

    2002-01-01

    Low-frequency magnetic fields and EHF-therapy have been used in correction of autonomic homeostasis in workers exposed to vibration for different periods of time. The workers suffered from early arterial hypertension. Vegetative status and central hemodynamics improved best in workers exposed to vibration for less than 5 years. If the exposure was 6-15 years, a positive trend occurred in the tension of regulatory mechanisms. Workers with long exposure to vibration suffering from vagotonia showed an inadequate response of the autonomic parameters to treatment. This necessitates enhancement of therapeutic measures with medicines.

  19. Influence of anharmonic effects on the structural-mechanical and thermophysical properties of filled polymer systems

    International Nuclear Information System (INIS)

    Bordyuk, N.A.; Nikitchuk, V.I.; Voloshin, O.M.

    1995-01-01

    The force constants of anharmonicity, the total energy, and the force of interaction between structural elements of PVC systems are determined from the values of the quasielastic constants of filled polymer systems

  20. First-principles study of anharmonic phonon effects in tetrahedral semiconductors via an external electric field

    Energy Technology Data Exchange (ETDEWEB)

    Dabiri, Zohreh, E-mail: z.dabiri@stu.yazd.ac.ir [Physics Department, Yazd University, P.O. Box 89195-741, Yazd (Iran, Islamic Republic of); Kazempour, Ali [Department of Physics, Payame Noor University, P.O. BOX 119395-3697, Tehran (Iran, Islamic Republic of); Nano Structured Coatings Institute of Yazd Payame Noor University, P.O. Code 89431-74559, Yazd (Iran, Islamic Republic of); Sadeghzadeh, Mohammad Ali [Physics Department, Yazd University, P.O. Box 89195-741, Yazd (Iran, Islamic Republic of)

    2016-11-15

    The strength of phonon anharmonicity is investigated in the framework of the Density Functional Perturbation Theory via an applied constant electric field. In contrast to routine approaches, we have employed the electric field as an effective probe to quest after the quasi-harmonic and anharmonic effects. Two typical tetrahedral semiconductors (diamond and silicon) have been selected to test the efficiency of this approach. In this scheme the applied field is responsible for establishing the perturbation and also inducing the anharmonicity in systems. The induced polarization is a result of changing the electronic density while ions are located at their ground state coordinates or at a specified strain. Employing this method, physical quantities of the semiconductors are calculated in presence of the electron–phonon interaction directly and, phonon–phonon interaction, indirectly. The present approach, which is in good agreement with previous theoretical and experimental studies, can be introduced as a benchmark to simply investigate the anharmonicity and pertinent consequences in materials.

  1. A New Quasi-Exactly Solvable Problem and Its Connection with an Anharmonic Oscillator

    International Nuclear Information System (INIS)

    Yang Dabao; Zhang Fulin; Chen Jingling

    2010-01-01

    The two-dimensional hydrogen with a linear potential in a magnetic field is solved by two different methods. Furthermore the connection between the model and an anharmonic oscillator is investigated by methods of KS transformation. (general)

  2. Equivalence of classical spins and Hartree-Fock-Bogoliubov approximation of the Fermionic Anharmonic Oscillator

    International Nuclear Information System (INIS)

    Thomaz, M.T.; Toledo Piza, A.F.R. de

    1994-01-01

    We show that the Hartree-Fock-Bogoliubov (alias Gaussian) approximation of the initial condition problem of the Fermionic Anharmonic Oscillator i equivalent to a bosonic Hamiltonian system of two classical spin. (author)

  3. Dynamics

    CERN Document Server

    Goodman, Lawrence E

    2001-01-01

    Beginning text presents complete theoretical treatment of mechanical model systems and deals with technological applications. Topics include introduction to calculus of vectors, particle motion, dynamics of particle systems and plane rigid bodies, technical applications in plane motions, theory of mechanical vibrations, and more. Exercises and answers appear in each chapter.

  4. Structural Stability and Vibration

    DEFF Research Database (Denmark)

    Wiggers, Sine Leergaard; Pedersen, Pauli

    This book offers an integrated introduction to the topic of stability and vibration. Strikingly, it describes stability as a function of boundary conditions and eigenfrequency as a function of both boundary conditions and column force. Based on a post graduate course held by the author at the Uni...... and their derivation, thus stimulating them to write interactive and dynamic programs to analyze instability and vibrational modes....

  5. 2008 Vibrational Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Philip J. Reid

    2009-09-21

    The conference focuses on using vibrational spectroscopy to probe structure and dynamics of molecules in gases, liquids, and interfaces. The goal is to bring together a collection of researchers who share common interests and who will gain from discussing work at the forefront of several connected areas. The intent is to emphasize the insights and understanding that studies of vibrations provide about a variety of systems.

  6. Dynamics of crystalline acetanilide: Analysis using neutron scattering and computer simulation

    Science.gov (United States)

    Hayward, R. L.; Middendorf, H. D.; Wanderlingh, U.; Smith, J. C.

    1995-04-01

    The unusual temperature dependence of several optical spectroscopic vibrational bands in crystalline acetanilide has been interpreted as providing evidence for dynamic localization. Here we examine the vibrational dynamics of crystalline acetanilide over a spectral range of ˜20-4000 cm-1 using incoherent neutron scattering experiments, phonon normal mode calculations and molecular dynamics simulations. A molecular mechanics energy function is parametrized and used to perform the normal mode analyses in the full configurational space of the crystal i.e., including the intramolecular and intermolecular degrees of freedom. One- and multiphonon incoherent inelastic neutron scattering intensities are calculated from harmonic analyses in the first Brillouin zone and compared with the experimental data presented here. Phonon dispersion relations and mean-square atomic displacements are derived from the harmonic model and compared with data derived from coherent inelastic neutron scattering and neutron and x-ray diffraction. To examine the temperature effects on the vibrations the full, anharmonic potential function is used in molecular dynamics simulations of the crystal at 80, 140, and 300 K. Several, but not all, of the spectral features calculated from the molecular dynamics simulations exhibit temperature-dependent behavior in agreement with experiment. The significance of the results for the interpretation of the optical spectroscopic results and possible improvements to the model are discussed.

  7. State Space Formulation of Nonlinear Vibration Responses Collected from a Dynamic Rotor-Bearing System: An Extension of Bearing Diagnostics to Bearing Prognostics.

    Science.gov (United States)

    Tse, Peter W; Wang, Dong

    2017-02-14

    Bearings are widely used in various industries to support rotating shafts. Their failures accelerate failures of other adjacent components and may cause unexpected machine breakdowns. In recent years, nonlinear vibration responses collected from a dynamic rotor-bearing system have been widely analyzed for bearing diagnostics. Numerous methods have been proposed to identify different bearing faults. However, these methods are unable to predict the future health conditions of bearings. To extend bearing diagnostics to bearing prognostics, this paper reports the design of a state space formulation of nonlinear vibration responses collected from a dynamic rotor-bearing system in order to intelligently predict bearing remaining useful life (RUL). Firstly, analyses of nonlinear vibration responses were conducted to construct a bearing health indicator (BHI) so as to assess the current bearing health condition. Secondly, a state space model of the BHI was developed to mathematically track the health evolution of the BHI. Thirdly, unscented particle filtering was used to predict bearing RUL. Lastly, a new bearing acceleration life testing setup was designed to collect natural bearing degradation data, which were used to validate the effectiveness of the proposed bearing prognostic method. Results show that the prediction accuracy of the proposed bearing prognostic method is promising and the proposed bearing prognostic method is able to reflect future bearing health conditions.

  8. State Space Formulation of Nonlinear Vibration Responses Collected from a Dynamic Rotor-Bearing System: An Extension of Bearing Diagnostics to Bearing Prognostics

    Directory of Open Access Journals (Sweden)

    Peter W. Tse

    2017-02-01

    Full Text Available Bearings are widely used in various industries to support rotating shafts. Their failures accelerate failures of other adjacent components and may cause unexpected machine breakdowns. In recent years, nonlinear vibration responses collected from a dynamic rotor-bearing system have been widely analyzed for bearing diagnostics. Numerous methods have been proposed to identify different bearing faults. However, these methods are unable to predict the future health conditions of bearings. To extend bearing diagnostics to bearing prognostics, this paper reports the design of a state space formulation of nonlinear vibration responses collected from a dynamic rotor-bearing system in order to intelligently predict bearing remaining useful life (RUL. Firstly, analyses of nonlinear vibration responses were conducted to construct a bearing health indicator (BHI so as to assess the current bearing health condition. Secondly, a state space model of the BHI was developed to mathematically track the health evolution of the BHI. Thirdly, unscented particle filtering was used to predict bearing RUL. Lastly, a new bearing acceleration life testing setup was designed to collect natural bearing degradation data, which were used to validate the effectiveness of the proposed bearing prognostic method. Results show that the prediction accuracy of the proposed bearing prognostic method is promising and the proposed bearing prognostic method is able to reflect future bearing health conditions.

  9. Bizarre behavior of heat capacity in crystals due to interplay between two types of anharmonicities.

    Science.gov (United States)

    Yurchenko, Stanislav O; Komarov, Kirill A; Kryuchkov, Nikita P; Zaytsev, Kirill I; Brazhkin, Vadim V

    2018-04-07

    The heat capacity of classical crystals is determined by the Dulong-Petit value C V ≃ D (where D is the spatial dimension) for softly interacting particles and has the gas-like value C V ≃ D/2 in the hard-sphere limit, while deviations are governed by the effects of anharmonicity. Soft- and hard-sphere interactions, which are associated with the enthalpy and entropy of crystals, are specifically anharmonic owing to violation of a linear relation between particle displacements and corresponding restoring forces. Here, we show that the interplay between these two types of anharmonicities unexpectedly induces two possible types of heat capacity anomalies. We studied thermodynamics, pair correlations, and collective excitations in 2D and 3D crystals of particles with a limited range of soft repulsions to prove the effect of interplay between the enthalpy and entropy types of anharmonicities. The observed anomalies are triggered by the density of the crystal, changing the interaction regime in the zero-temperature limit, and can provide about 10% excess of the heat capacity above the Dulong-Petit value. Our results facilitate understanding effects of complex anharmonicity in molecular and complex crystals and demonstrate the possibility of new effects due to the interplay between different types of anharmonicities.

  10. High pressure behavior of complex phosphate K2Ce[PO4]2: Grüneisen parameter and anharmonicity properties

    Science.gov (United States)

    Mishra, Karuna Kara; Bevara, Samatha; Ravindran, T. R.; Patwe, S. J.; Gupta, Mayanak K.; Mittal, Ranjan; Krishnan, R. Venkata; Achary, S. N.; Tyagi, A. K.

    2018-02-01

    Herein we reported structural stability, vibrational and thermal properties of K2Ce[PO4]2, a relatively underexplored complex phosphate of tetravalent Ce4+ from in situ high-pressure Raman spectroscopic investigations up to 28 GPa using a diamond anvil cell. The studies identified the soft phonons that lead to a reversible phase transformation above 8 GPa, and a phase coexistence of ambient (PI) and high pressure (PII) phases in a wider pressure region 6-11 GPa. From a visual representation of the computed eigen vector displacements, the Ag soft mode at 82 cm-1 is assigned as a lattice mode of K+ cation. Pressure-induced positional disorder is apparent from the substantial broadening of internal modes and the disappearance of low frequency lattice and external modes in phase PII above 18 GPa. Isothermal mode Grüneisen parameters γi of the various phonon modes are calculated and compared for several modes. Using these values, thermal properties such as average Grüneisen parameter, and thermal expansion coefficient are estimated as 0.47, and 2.5 × 10-6 K-1, respectively. The specific heat value was estimated from all optical modes obtained from DFT calculations as 314 J-mol-1 K-1. Our earlier reported temperature dependence of phonon frequencies is used to decouple the "true anharmonic" (explicit contribution at constant volume) and "quasi harmonic" (implicit contribution brought out by volume change) contributions from the total anharmonicity. In addition to the 81 cm-1 Ag lattice mode, several other lattice and external modes of PO43- ions are found to be strongly anharmonic.

  11. Nonlinear dynamics and control strategies: On a energy harvester vibrating system with a linear form to non-ideal motor torquet

    Directory of Open Access Journals (Sweden)

    de Pontes B. R.

    2012-07-01

    Full Text Available In this paper, we deal with the research of a vibrating model of an energy harvester device, including the nonlinearities in the model of the piezoelectric coupling and the non-ideal excitation. We show, using numerical simulations, in the analysis of the dynamic responses, that the harvested power is influenced by non-linear vibrations of the structure. Chaotic behavior was also observed, causing of the loss of energy throughout the simulation time. Using a perturbation technique, we find an approximate analytical solution for the non-ideal system. Then, we apply both two control techniques, to keep the considered system, into a stable condition. Both the State Dependent Ricatti Equation (SDRE control as the feedback control by changing the energy of the oscillator, were efficient in controlling of the considered non-ideal system.

  12. Direct dynamics trajectory study of the reaction of formaldehyde cation with D2: vibrational and zero-point energy effects on quasiclassical trajectories.

    Science.gov (United States)

    Liu, Jianbo; Song, Kihyung; Hase, William L; Anderson, Scott L

    2005-12-22

    Quasiclassical, direct dynamics trajectories have been used to study the reaction of formaldehyde cation with molecular hydrogen, simulating the conditions in an experimental study of H2CO+ vibrational effects on this reaction. Effects of five different H2CO+ modes were probed, and we also examined different approaches to treating zero-point energy in quasiclassical trajectories. The calculated absolute cross-sections are in excellent agreement with experiments, and the results provide insight into the reaction mechanism, product scattering behavior, and energy disposal, and how they vary with impact parameter and reactant state. The reaction is sharply orientation-dependent, even at high collision energies, and both trajectories and experiment find that H2CO+ vibration inhibits reaction. On the other hand, the trajectories do not reproduce the anomalously strong effect of nu2(+) (the CO stretch). The origin of the discrepancy and approaches for minimizing such problems in quasiclassical trajectories are discussed.

  13. Analysis of structure and vibrational dynamics of the BeTe(001) surface using X-ray diffraction, Raman spectroscopy, and density functional theory

    DEFF Research Database (Denmark)

    Kumpf, C.; Müller, A.; Weigand, W.

    2003-01-01

    The atomic structure and lattice dynamics of epitaxial BeTe(001) thin films are derived from surface x-ray diffraction and Raman spectroscopy. On the Te-rich BeTe(001) surface [1 (1) over bar0]-oriented Te dimers are identified. They cause a (2 X 1) superstructure and induce a pronounced buckling...... in the underlying Te layer. The Be-rich surface exhibits a (4 X 1) periodicity with alternating Te dimers and Te-Be-Te trimers. A vibration eigenfrequency of 165 cm(-1) is observed for the Te-rich surface, while eigenmodes at 157 and 188 cm(-1) are found for the Be-rich surface. The experimentally derived atomic...... geometry and the vibration modes are in very good agreement with the results of density functional theory calculations....

  14. Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics

    International Nuclear Information System (INIS)

    Campetella, M.; Caminiti, R.; Bencivenni, L.; Gontrani, L.; Bovi, D.; Guidoni, L.

    2016-01-01

    In this work we report an analysis of the bulk phase of 2-methoxyethylammonium nitrate based on ab initio molecular dynamics. The structural and dynamical features of the ionic liquid have been characterized and the computational findings have been compared with the experimental X-ray diffraction patterns, with infrared spectroscopy data, and with the results obtained from molecular dynamics simulations. The experimental infrared spectrum was interpreted with the support of calculated vibrational density of states as well as harmonic frequency calculations of selected gas phase clusters. Particular attention was addressed to the high frequency region of the cation (ω > 2000 cm −1 ), where the vibrational motions involve the NH 3 + group responsible for hydrogen bond formation, and to the frequency range 1200-1400 cm −1 where the antisymmetric stretching mode (ν 3 ) of nitrate is found. Its multiple absorption lines in the liquid arise from the removal of the degeneracy present in the D 3h symmetry of the isolated ion. Our ab initio molecular dynamics leads to a rationalization of the frequency shifts and splittings, which are inextricably related to the structural modifications induced by a hydrogen bonding environment. The DFT calculations lead to an inhomogeneous environment.

  15. A coatable, light-weight, fast-response nanocomposite sensor for the in situ acquisition of dynamic elastic disturbance: from structural vibration to ultrasonic waves

    Science.gov (United States)

    Zeng, Zhihui; Liu, Menglong; Xu, Hao; Liu, Weijian; Liao, Yaozhong; Jin, Hao; Zhou, Limin; Zhang, Zhong; Su, Zhongqing

    2016-06-01

    Inspired by an innovative sensing philosophy, a light-weight nanocomposite sensor made of a hybrid of carbon black (CB)/polyvinylidene fluoride (PVDF) has been developed. The nanoscalar architecture and percolation characteristics of the hybrid were optimized in order to fulfil the in situ acquisition of dynamic elastic disturbance from low-frequency vibration to high-frequency ultrasonic waves. Dynamic particulate motion induced by elastic disturbance modulates the infrastructure of the CB conductive network in the sensor, with the introduction of the tunneling effect, leading to dynamic alteration in the piezoresistivity measured by the sensor. Electrical analysis, morphological characterization, and static/dynamic electromechanical response interrogation were implemented to advance our insight into the sensing mechanism of the sensor, and meanwhile facilitate understanding of the optimal percolation threshold. At the optimal threshold (˜6.5 wt%), the sensor exhibits high fidelity, a fast response, and high sensitivity to ultrafast elastic disturbance (in an ultrasonic regime up to 400 kHz), yet with an ultralow magnitude (on the order of micrometers). The performance of the sensor was evaluated against a conventional strain gauge and piezoelectric transducer, showing excellent coincidence, yet a much greater gauge factor and frequency-independent piezoresistive behavior. Coatable on a structure and deployable in a large quantity to form a dense sensor network, this nanocomposite sensor has blazed a trail for implementing in situ sensing for vibration- or ultrasonic-wave-based structural health monitoring, by striking a compromise between ‘sensing cost’ and ‘sensing effectiveness’.

  16. Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Campetella, M.; Caminiti, R.; Bencivenni, L.; Gontrani, L., E-mail: lorenzo.gontrani@uniroma1.it [Dipartimento di Chimica, Università di Roma, “La Sapienza,” P. le Aldo Moro 5, I-00185 Roma (Italy); Bovi, D. [Dipartimento di Fisica, Università di Roma, “La Sapienza,” P. le Aldo Moro 5, I-00185 Roma (Italy); Guidoni, L. [Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell’Aquila, Via Vetoio, Coppito, I-67100 L’Aquila (Italy)

    2016-07-14

    In this work we report an analysis of the bulk phase of 2-methoxyethylammonium nitrate based on ab initio molecular dynamics. The structural and dynamical features of the ionic liquid have been characterized and the computational findings have been compared with the experimental X-ray diffraction patterns, with infrared spectroscopy data, and with the results obtained from molecular dynamics simulations. The experimental infrared spectrum was interpreted with the support of calculated vibrational density of states as well as harmonic frequency calculations of selected gas phase clusters. Particular attention was addressed to the high frequency region of the cation (ω > 2000 cm{sup −1}), where the vibrational motions involve the NH{sub 3}+ group responsible for hydrogen bond formation, and to the frequency range 1200-1400 cm{sup −1} where the antisymmetric stretching mode (ν{sub 3}) of nitrate is found. Its multiple absorption lines in the liquid arise from the removal of the degeneracy present in the D{sub 3h} symmetry of the isolated ion. Our ab initio molecular dynamics leads to a rationalization of the frequency shifts and splittings, which are inextricably related to the structural modifications induced by a hydrogen bonding environment. The DFT calculations lead to an inhomogeneous environment.

  17. Pemodelan dan Analisa Reduksi Respon Getaran Translasi pada Sistem Utama dan Energi Listrik yang Dihasilkan oleh Mekanisme Dynamic Vibration Absorber Metode Cantilever Piezoelectric (CPVA

    Directory of Open Access Journals (Sweden)

    Wahyu Rachma Efendy

    2017-03-01

    Full Text Available Getaran banyak terjadi pada mesin-mesin di industri. Salah satu solusi untuk mereduksi getaran berlebih adalah dengan menambahkan Dynamic Vibration Absorber (DVA. Prinsip kerja dari Dynamic Vibration Absorber adalah penambahan massa absorber dan pegas pada sistem utama. DVA akan mereduksi getaran sistem utama dengan menghasilkan getaran yang arahnya berlawanan dengan arah getar dari sistem utama. Berdasarkan penelitian yang dilakukan oleh Pachpute [1], penggunaan DVA telah terbukti dapat mereduksi getaran dari sistem utama yang dioperasikan di frekuensi natural secara signifikan. Dalam penelitian Tugas Akhir ini telah dirancang sebuah mekanisme alat vibration absorber dan energy harvesting metode Cantilever Piezoelectric Vibration Absorber (CPVA. Sistem utama yang digunakan dalam penelitian ini adalah plat datar yang ditopang oleh empat pegas. Plat tersebut akan menerima gaya eksitasi dari pegas dibawahnya yang dihubungkan dengan massa eksentris pada motor DC. Koefisien pegas yang digunakan untuk menumpu plat datar memiliki nilai yang sama, yaitu sebesar 300 N/m. Sehingga eksitasi yang terjadi pada plat datar hanya ke arah translasi. Pada penelitian ini, dilakukan analisa dengan variasi amplitudo massa eksentris sebesar 0.025 m, 0.030 m, dan 0.035 m. Kecepatan putaran motor sebesar 20.61 rad/s (frekuensi natural, 22.05 rad/s (frekuensi panen, dan 25 rad/s (frekuensi lembah. Sedangkan variasi jumlah cantilever piezoelectric yang digunakan adalah 2600, 2800, dan 3000 buah. Dari simulasi yang telah dilakukan, daya bangkitan dan nilai persentase reduksi terbesar dari CPVA terjadi ketika sistem dioperasikan di frekuensi naturalnya, yaitu sebesar 3.52E-7 watt dan 20.36%. Selain itu, dari simulasi juga didapatkan karakteristik CPVA dengan memvariasikan jumlah piezoelectric, didapatkan rentang jumlah piezoelectric optimum adalah 1400 hingga 2400 buah. Pada rentang tersebut, daya bangkitan dan persentase reduksi perpindahan massa utama terbesar yang

  18. Dynamics and Control of Lateral Tower Vibrations in Offshore Wind Turbines by Means of Active Generator Torque

    Directory of Open Access Journals (Sweden)

    Zili Zhang

    2014-11-01

    Full Text Available Lateral tower vibrations of offshore wind turbines are normally lightly damped, and large amplitude vibrations induced by wind and wave loads in this direction may significantly shorten the fatigue life of the tower. This paper proposes the modeling and control of lateral tower vibrations in offshore wind turbines using active generator torque. To implement the active control algorithm, both the mechanical and power electronic aspects have been taken into consideration. A 13-degrees-of-freedom aeroelastic wind turbine model with generator and pitch controllers is derived using the Euler–Lagrangian approach. The model displays important features of wind turbines, such as mixed moving frame and fixed frame-defined degrees-of-freedom, couplings of the tower-blade-drivetrain vibrations, as well as aerodynamic damping present in different modes of motions. The load transfer mechanisms from the drivetrain and the generator to the nacelle are derived, and the interaction between the generator torque and the lateral tower vibration are presented in a generalized manner. A three-dimensional rotational sampled turbulence field is generated and applied to the rotor, and the tower is excited by a first order wave load in the lateral direction. Next, a simple active control algorithm is proposed based on active generator torques with feedback from the measured lateral tower vibrations. A full-scale power converter configuration with a cascaded loop control structure is also introduced to produce the feedback control torque in real time. Numerical simulations have been carried out using data calibrated to the referential 5-MW NREL (National Renewable Energy Laboratory offshore wind turbine. Cases of drivetrains with a gearbox and direct drive to the generator are considered using the same time series for the wave and turbulence loadings. Results show that by using active generator torque control, lateral tower vibrations can be significantly mitigated for

  19. Full molecular dynamics simulations of liquid water and carbon tetrachloride for two-dimensional Raman spectroscopy in the frequency domain

    Energy Technology Data Exchange (ETDEWEB)

    Jo, Ju-Yeon, E-mail: ju8879@kuchem.kyoto-u.ac.jp; Ito, Hironobu, E-mail: h.ito@kuchem.kyoto-u.ac.jp; Tanimura, Yoshitaka, E-mail: tanimura@kuchem.kyoto-u.ac.jp

    2016-12-20

    Frequency-domain two-dimensional (2D) Raman signals, which are equivalent to coherent two-dimensional Raman scattering (COTRAS) signals, for liquid water and carbon tetrachloride were calculated using an equilibrium–nonequilibrium hybrid molecular dynamics (MD) simulation algorithm. An appropriate representation of the 2D Raman spectrum obtained from MD simulations provides an easy-to-understand depiction of structural and dynamical properties. We elucidate mechanisms governing the 2D signal profiles involving anharmonic mode–mode coupling and the nonlinearities of the polarizability for the intermolecular and intramolecular vibrational modes. The predicted signal profiles and intensities can be utilized to analyze recently developed single-beam 2D spectra, whose signals are generated from a coherently controlled pulse, allowing the single-beam measurement to be carried out more efficiently. Moreover, the MD simulation results allow us to visualize the molecular structure and dynamics by comparing the accurately calculated spectrum with experimental result.

  20. Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP.

    Science.gov (United States)

    Vitale, Valerio; Dziedzic, Jacek; Dubois, Simon M-M; Fangohr, Hans; Skylaris, Chris-Kriton

    2015-07-14

    Density functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFT-MD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in the understanding and assignment of experimental peaks and bands at finite temperature, particularly in the case of floppy molecules. Linear-scaling DFT methods can be used to study large and complex systems, such as peptides, DNA strands, amorphous solids, and molecules in solution. Here, we present the implementation of DFT-MD IR spectroscopy in the ONETEP linear-scaling code. In addition, two methods for partitioning the dipole moment within the ONETEP framework are presented. Dipole moment partitioning allows us to compute spectra of molecules in solution, which fully include the effects of the solvent, while at the same time removing the solvent contribution from the spectra.

  1. Vibration mixer

    Energy Technology Data Exchange (ETDEWEB)

    Alekhin, S.A.; Chernov, V.S.; Denisenko, V.V.; Gorodnyanskiy, I.F.; Prokopov, L.I.; Tikhonov, Yu.P.

    1983-01-01

    The vibration mixer is proposed which contains a housing, vibration drive with rod installed in the upper part of the mixing mechanism made in the form of a hollow shaft with blades. In order to improve intensity of mixing and dispersion of the mud, the shaft with the blades is arranged on the rod of the vibrator and is equipped with a cam coupling whose drive disc is attached to the vibration rod. The rod is made helical, while the drive disc of the cam coupling is attached to the helical surface of the rod. In addition, the vibration mixer is equipped with perforated discs installed on the ends of the rods.

  2. Spectroscopy of vibrationally hot molecules: Hydrogen cyanide and acetylene

    International Nuclear Information System (INIS)

    Jonas, D.M.

    1992-01-01

    An efficient formula for calculating nuclear spin statistical weights is presented. New experimental methods to distinguish electric and magnetic multipole transitions are proposed and used to prove that the formaldehyde A - X 0-0 transition is a magnetic dipole transition. HIgh resolution vacuum ultraviolet studies of the A → X fluorescence excitation spectrum of hydrogen cyanide (HCN) have: (i) determined that only the (0,1,0) vibrational level of the HCN A-state has a sufficiently long fluorescence lifetime to be suitable for Stimulated Emission Pumping (SEP) studies; and (ii) measured the electric dipole moment of the A-state. Several transitions in the hydrogen cyanide A → X SEP spectrum are shown to be due to the axis-switching mechanism. From a Franck-Condon plot of the intensities and a comparison between sums of predicted rotational constants and sums of observed rotational constants, all of the remaining transitions in the SEP spectrum can be securly assigned. Two weak resonances; a 2:3 CH:CN stretch Fermi resonance and a 6:2 bend:CN stretch resonance appear in the SEP spectrum. Excitation of the CH stretching vibration is predicted and shown to be entirely absent, apart from resonances, in the HCN SEP spectrum. A → X SEP spectra of acetylene (HCCH) near E VIB = 7,000 cm -1 display a wealth of strong and fully assignable anharmonic resonances and forbidden rotational transitions. It is proved that Darling-Dennison resonance between the cis and trans bending vibrations is the crucial first step in a series of anharmonic resonances which can transfer nearly all the vibrational energy out of the initial CC stretch/trans-bend excitation at high vibrational energy. Secondary steps in the vibrational energy flow are vibrational-l-resonance and the '2345' Fermi resonance. For short times, the vibrational energy redistribution obeys very restrictive rules

  3. Vibrational multiconfiguration self-consistent field theory: implementation and test calculations.

    Science.gov (United States)

    Heislbetz, Sandra; Rauhut, Guntram

    2010-03-28

    A state-specific vibrational multiconfiguration self-consistent field (VMCSCF) approach based on a multimode expansion of the potential energy surface is presented for the accurate calculation of anharmonic vibrational spectra. As a special case of this general approach vibrational complete active space self-consistent field calculations will be discussed. The latter method shows better convergence than the general VMCSCF approach and must be considered the preferred choice within the multiconfigurational framework. Benchmark calculations are provided for a small set of test molecules.

  4. Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces

    Directory of Open Access Journals (Sweden)

    David M. Benoit

    2011-08-01

    Full Text Available We present a theoretical framework for the computation of anharmonic vibrational frequencies for large systems, with a particular focus on determining adsorbate frequencies from first principles. We give a detailed account of our local implementation of the vibrational self-consistent field approach and its correlation corrections. We show that our approach is both robust, accurate and can be easily deployed on computational grids in order to provide an efficient computational tool. We also present results on the vibrational spectrum of hydrogen fluoride on pyrene, on the thiophene molecule in the gas phase, and on small neutral gold clusters.

  5. 13th International Conference on Motion and Vibration Control (MOVIC 2016) and the 12th International Conference on Recent Advances in Structural Dynamics (RASD 2016)

    International Nuclear Information System (INIS)

    2016-01-01

    This volume contains the papers presented at the Thirteenth International Conference on Motion and Vibration Control (MoViC), together with the Twelfth International Conference on Recent Advances in Structural Dynamics (RASD). MoViC is an event that started in Yokohama, Japan in 1992 and has been organised every two years alternating between Japan, USA and Europe. The eleven previous RASD conferences have been held every three years or so since 1980 primarily in Southampton, UK. The idea of joining the two conferences came quite naturally because of the common ground of the two conferences and the chances of cross-pollination between two otherwise separate research groups. This joint conference is devoted to theoretical, numerical and experimental developments in motion/vibration/structural dynamics, their control and application to all types of structures and dynamical systems. The conference reflects the state-of-the- art in these topics, and is an excellent opportunity to exchange scientific, technical and experimental ideas. The Conference Proceedings include over 250 papers by authors from over 20 countries, forty technical sessions and five plenary presentations. The five invited speakers are Professor Roger Goodall (Loughborough University, UK) presenting “Motion and vibration control for railway vehicles”, Professor Takeshi Mizuno (Saitama University, Japan) presenting “Recent advances in magnetic suspension technology”, Professor Kevin Murphy (University of Louisville, USA) presenting “Dynamics of Passive Balancing Rings for Rotating Systems”, Professor David Wagg (University of Sheffield, UK) presenting “Reducing vibrations in structures using structural control”, and Professor Kon-Well Wang (University of Michigan, USA) presenting “From Muscles to Plants - Nature-Inspired Adaptive Metastructures for Structural Dynamics Enhancement”. I would like to thank members of the Organising Committee for their help, over the last year or so, in

  6. Properties of one-dimensional anharmonic lattice solitons

    Science.gov (United States)

    Szeftel, Jacob; Laurent-Gengoux, Pascal; Ilisca, Ernest; Hebbache, Mohamed

    2000-12-01

    The existence of bell- and kink-shaped solitons moving at constant velocity while keeping a permanent profile is studied in infinite periodic monoatomic chains of arbitrary anharmonicity by taking advantage of the equation of motion being integrable with respect to solitons. A second-order, non-linear differential equation involving advanced and retarded terms must be solved, which is done by implementing a scheme based on the finite element and Newton's methods. If the potential has a harmonic limit, the asymptotic time-decay behaves exponentially and there is a dispersion relation between propagation velocity and decay time. Inversely if the potential has no harmonic limit, the asymptotic regime shows up either as a power-law or faster than exponential. Excellent agreement is achieved with Toda's model. Illustrative examples are also given for the Fermi-Pasta-Ulam and sine-Gordon potentials. Owing to integrability an effective one-body potential is worked out in each case. Lattice and continuum solitons differ markedly from one another as regards the amplitude versus propagation velocity relationship and the asymptotic time behavior. The relevance of the linear stability analysis when applied to solitons propagating in an infinite crystal is questioned. The reasons preventing solitons from arising in a diatomic lattice are discussed.

  7. Benchmarking fully analytic DFT force fields for vibrational spectroscopy: A study on halogenated compounds

    Science.gov (United States)

    Pietropolli Charmet, Andrea; Cornaton, Yann

    2018-05-01

    This work presents an investigation of the theoretical predictions yielded by anharmonic force fields having the cubic and quartic force constants are computed analytically by means of density functional theory (DFT) using the recursive scheme developed by M. Ringholm et al. (J. Comput. Chem. 35 (2014) 622). Different functionals (namely B3LYP, PBE, PBE0 and PW86x) and basis sets were used for calculating the anharmonic vibrational spectra of two halomethanes. The benchmark analysis carried out demonstrates the reliability and overall good performances offered by hybrid approaches, where the harmonic data obtained at the coupled cluster with single and double excitations level of theory augmented by a perturbational estimate of the effects of connected triple excitations, CCSD(T), are combined with the fully analytic higher order force constants yielded by DFT functionals. These methods lead to reliable and computationally affordable calculations of anharmonic vibrational spectra with an accuracy comparable to that yielded by hybrid force fields having the anharmonic force fields computed at second order Møller-Plesset perturbation theory (MP2) level of theory using numerical differentiation but without the corresponding potential issues related to computational costs and numerical errors.

  8. Airy function approach and Numerov method to study the anharmonic oscillator potentials V(x) = Ax{sup 2α} + Bx{sup 2}

    Energy Technology Data Exchange (ETDEWEB)

    Al Sdran, N. [King Khalid University, Faculty of Science, Physics Department P.O. Box 9004 Abha (Saudi Arabia); Najran University, Faculty of Sciences and Arts, Najran (Saudi Arabia); Maiz, F., E-mail: fethimaiz@gmail.com [King Khalid University, Faculty of Science, Physics Department P.O. Box 9004 Abha (Saudi Arabia); Thermal Process Laboratory Research and Technologies Centre of Energy, BP 95, 2050 Hammam-lif (Tunisia)

    2016-06-15

    The numerical solutions of the time independent Schrödinger equation of different one-dimensional potentials forms are sometime achieved by the asymptotic iteration method. Its importance appears, for example, on its efficiency to describe vibrational system in quantum mechanics. In this paper, the Airy function approach and the Numerov method have been used and presented to study the oscillator anharmonic potential V(x) = Ax{sup 2α} + Bx{sup 2}, (A>0, B<0), with (α = 2) for quadratic, (α =3) for sextic and (α =4) for octic anharmonic oscillators. The Airy function approach is based on the replacement of the real potential V(x) by a piecewise-linear potential v(x), while, the Numerov method is based on the discretization of the wave function on the x-axis. The first energies levels have been calculated and the wave functions for the sextic system have been evaluated. These specific values are unlimited by the magnitude of A, B and α. It’s found that the obtained results are in good agreement with the previous results obtained by the asymptotic iteration method for α =3.

  9. Femtosecond investigation of electronic and vibrational dynamics of metal nano-objects and local order in glasses

    International Nuclear Information System (INIS)

    Burgin, Julien

    2007-01-01

    In this Ph.D. work we have investigated the electronic and vibrational properties of metallic nano objects as a function of their size, shape and composition, and studied the vibrational modes in glasses, using femtosecond time-resolved spectroscopy. In mono-metallic copper clusters, acceleration of the electron-lattice energy exchanges for sizes smaller than 10 nm has been demonstrated, confirming previous results in gold and silver clusters. The small size regime, i.e., nanoparticles smaller than 2 nm, has been addressed. The results show the limit of the classical confined material approach. In bi-metallic clusters, electron-lattice interaction has been shown to reflect their composition for gold-silver materials, but exhibits a more complex behavior in the case of segregated nickel-silver particles. The impact of shape, structure and environment on the acoustic vibrations of metallic nano-objects has also been studied. Measurements performed in ensemble or pairs of prisms yielded evidence for local fluctuations of their coupling with the substrate. Nano-structuration effects have been demonstrated in nano-columns and segregated components. The vibrational modes associated to local order in glasses have been investigated using a high sensitivity impulsive stimulated Raman scattering technique. The 'defect modes' of normal and densified silica, associated to vibrations of ring structures, have been observed and characterized, yielding information on the evolution of the ring density. Performing similar measurements in germania, we have demonstrated the existence of a vibrational mode due to a similar ring structure and determined its characteristics [fr

  10. Exploring Nuclear Photorelaxation of Pyranine in Aqueous Solution: an Integrated Ab-Initio Molecular Dynamics and Time Resolved Vibrational Analysis Approach.

    Science.gov (United States)

    Chiariello, Maria Gabriella; Rega, Nadia

    2018-03-22

    Advances in time-resolved vibrational spectroscopy techniques provided a new stimulus for understanding the transient molecular dynamics triggered by the electronic excitation. The detailed interpretation of such time-dependent spectroscopic signals is a challenging task from both experimental and theoretical points of view. We simulated and analyzed the transient photorelaxation of the pyranine photoacid in aqueous solution, with special focus on structural parameters and low frequency skeleton modes that are possibly preparatory for the photoreaction occurring at later time, as suggested by experimental spectroscopic studies. To this aim, we adopted an accurate computational protocol that combines excited state ab initio molecular dynamics within an hybrid quantum mechanical/molecular mechanics framework and a time-resolved vibrational analysis based on the Wavelet transform. According to our results, the main nuclear relaxation on the excited potential energy surface is completed in about 500 fs, in agreement with experimental data. The rearrangement of C-C bonds occurs according to a complex vibrational dynamics, showing oscillatory patterns that are out of phase and modulated by modes below 200 cm -1 . We also analyzed in both the ground and the excited state the evolution of some structural parameters involved in excited state proton transfer reaction, namely, those involving the pyranine and the water molecule hydrogen bonded to the phenolic O-H group. Both the hydrogen bond distance and the intermolecular orientation are optimized in the excited state, resulting in a tighter proton donor-acceptor couple. Indeed, we found evidence that collective low frequency skeleton modes, such as the out of plane wagging at 108 cm -1 and the deformation at 280 cm -1 , are photoactivated by the ultrafast part of the relaxation and modulate the pyranine-water molecule rearrangement, favoring the preparatory step for the photoreactivity.

  11. Vibrational quasi-continuum in unimolecular multiphoton dissociation

    Energy Technology Data Exchange (ETDEWEB)

    Garcia Fernandez, P.; Gonzalez-Diaz, P.F.

    1987-04-01

    The vibrational quasi-continuum of the boron trifluoride molecule has been qualitatively studied and the formalism extended to treat N-normal-mode molecules. The anharmonic potential curves for the BF/sub 3/ normal modes have been calculated, and the computed anharmonicity constants have been tested against the fundamental frequencies. The potential curve of the wagging mode has been simulated by an internal rotation of one of the fluoride atoms. The vibrational-energy levels and wave functions have been calculated applying second-order perturbation theory. The quasi-continuum energy levels of BF/sub 3/ have been obtained by means of a method based in forming adequate linear combinations of wave functions belonging to the N-1 modes resulting from removing the i.r.-active mode;the associated energies have been minimized using a constrained minimization procedure. It has been found that the energy pattern of the N-1 vibrational modes possesses an energy density high enough for constituting a vibrational heat bath and, finally, it has been verified that the ''fictitious'' pattern of the active mode is included in the pattern of the N-1 modes.

  12. Análisis vibrodinámico de motores eléctricos // Vibrational and dynamic analysis of electric motors

    Directory of Open Access Journals (Sweden)

    Orestes González-Quintero

    2010-01-01

    Full Text Available ResumenEl artículo aborda el estudio vibrodinámico ejecutado en motores eléctricos de la fábrica de azúcar“Cristino Naranjo” durante la implementación del mantenimiento predictivo. En el mismo seexponen los trabajos realizados en las diferentes etapas de implementación del mantenimiento y eldiagnóstico de defectos mediante la utilización del análisis espectral de vibraciones. Se muestranespectros de motor con problemas y en funcionamiento normal.Palabras claves: Ingeniería de Mantenimiento, Mantenimiento Predictivo, análisis, vibraciones.__________________________________________________________________________________AbstractThis work is concerned with the vibrational and dynamic study of electrical motors located inCristino Naranjo sugar mill. It is done during the predictive maintenance implementation. At thesome time some works are shown during this process as well the failures diagnostic by means ofthe use of spectrum analysis of vibration. The spectrums shown are related to motors withdifficulties or well working.Key words: Maintenance Engineering, Predictive Maintenance, vibration, análisis.

  13. Chaos and dynamics on 0.5--300 ps time scales in vibrationally excited acetylene: Fourier transform of stimulated-emission pumping spectrum

    International Nuclear Information System (INIS)

    Pique, J.P.; Chen, Y.; Field, R.W.; Kinsey, J.L.

    1987-01-01

    A recently proposed technique based on the Fourier transform of the spectrum is applied to the stimulated-emission pumping spectrum of acetylene at --26 500 cm/sup -1/ above the vibrational ground state. Correlations on two different time scales (--3 and --45 ps) were found from analysis of low-resolution (0.3 cm/sup -1/) and high-resolution (0.05 cm/sup -1/) spectra, respectively. Additional structure produced dynamic information on a wider (0.5--300 ps) time scale. The results show that acetylene at 26 500 cm/sup -1/ is in the transition from the regular to the chaotic regime

  14. High-resolution sub-Doppler infrared spectroscopy of atmospherically relevant Criegee precursor CH2I radicals: CH2 stretch vibrations and "charge-sloshing" dynamics

    Science.gov (United States)

    Kortyna, A.; Lesko, D. M. B.; Nesbitt, D. J.

    2018-05-01

    The combination of a pulsed supersonic slit-discharge source and single-mode difference frequency direct absorption infrared spectroscopy permit first high resolution infrared study of the iodomethyl (CH2I) radical, with the CH2I radical species generated in a slit jet Ne/He discharge and cooled to 16 K in the supersonic expansion. Dual laser beam detection and collisional collimation in the slit expansion yield sub-Doppler linewidths (60 MHz), an absolute frequency calibration of 13 MHz, and absorbance sensitivities within a factor of two of the shot-noise limit. Fully rovibrationally resolved direct absorption spectra of the CH2 symmetric stretch mode (ν2) are obtained and fitted to a Watson asymmetric top Hamiltonian with electron spin-rotation coupling, providing precision rotational constants and spin-rotation tensor elements for the vibrationally excited state. Analysis of the asymmetric top rotational constants confirms a vibrationally averaged planar geometry in both the ground- and first-excited vibrational levels. Sub-Doppler resolution permits additional nuclear spin hyperfine structures to be observed, with splittings in excellent agreement with microwave measurements on the ground state. Spectroscopic data on CH2I facilitate systematic comparison with previous studies of halogen-substituted methyl radicals, with the periodic trends strongly correlated with the electronegativity of the halogen atom. Interestingly, we do not observe any asymmetric CH2 stretch transitions, despite S/N ≈ 25:1 on strongest lines in the corresponding symmetric CH2 stretch manifold. This dramatic reversal of the more typical 3:1 antisymmetric/symmetric CH2 stretch intensity ratio signals a vibrational transition moment poorly described by simple "bond-dipole" models. Instead, the data suggest that this anomalous intensity ratio arises from "charge sloshing" dynamics in the highly polar carbon-iodine bond, as supported by ab initio electron differential density plots and

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

    Energy Technology Data Exchange (ETDEWEB)

    Hanson-Heine, Magnus W. D., E-mail: magnus.hansonheine@nottingham.ac.uk [School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom)

    2015-10-28

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

  16. Eight-week vibration training of the elbow flexors by force modulation : effects on dynamic and isometric strength

    NARCIS (Netherlands)

    Xu, L.; Cardinale, M.; Rabotti, C.; Beju, B.; Mischi, M.

    2016-01-01

    Vibration exercise (VE) has been suggested as an effective method to improve strength and power capabilities. However, the underlying mechanisms in response to VE are still unclear. A pulley-like VE system, characterized by sinusoidal force applications has been developed and tested for proof of

  17. Dynamic Modeling and Vibration Analysis for the Vehicles with Rigid Wheels Based on Wheel-Terrain Interaction Mechanics

    Directory of Open Access Journals (Sweden)

    Jianfeng Wang

    2015-01-01

    Full Text Available The contact mechanics for a rigid wheel and deformable terrain are complicated owing to the rigid flexible coupling characteristics. Bekker’s equations are used as the basis to establish the equations of the sinking rolling wheel, to vertical load pressure relationship. Since vehicle movement on the Moon is a complex and on-going problem, the researcher is poised to simplify this problem of vertical loading of the wheel. In this paper, the quarter kinetic models of a manned lunar rover, which are both based on the rigid road and deformable lunar terrain, are used as the simulation models. With these kinetic models, the vibration simulations were conducted. The simulation results indicate that the quarter kinetic model based on the deformable lunar terrain accurately reflects the deformable terrain’s influence on the vibration characteristics of a manned lunar rover. Additionally, with the quarter kinetic model of the deformable terrain, the vibration simulations of a manned lunar rover were conducted, which include a parametric analysis of the wheel parameters, vehicle speed, and suspension parameters. The results show that a manned lunar rover requires a lower damping value and stiffness to achieve better vibration performance.

  18. Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations

    Science.gov (United States)

    Najbauer, Eszter E.; Bazsó, Gábor; Apóstolo, Rui; Fausto, Rui; Biczysko, Malgorzata; Barone, Vincenzo; Tarczay, György

    2018-01-01

    The conformers of α-serine were investigated by matrix-isolation IR spectroscopy combined with NIR laser irradiation. This method, aided by 2D correlation analysis, enabled unambiguously grouping the spectral lines to individual conformers. On the basis of comparison of at least nine experimentally observed vibrational transitions of each conformer with empirically scaled (SQM) and anharmonic (GVPT2) computed IR spectra, 6 conformers were identified. In addition, the presence of at least one more conformer in Ar matrix was proved, and a short-lived conformer with a half-live of (3.7±0.5)·103 s in N2 matrix was generated by NIR irradiation. The analysis of the NIR laser induced conversions revealed that the excitation of the stretching overtone of both the side-chain and the carboxylic OH groups can effectively promote conformational changes, but remarkably different paths were observed for the two kinds of excitations. PMID:26201050

  19. Overtone vibrational spectroscopy in H2-H2O complexes: a combined high level theoretical ab initio, dynamical and experimental study.

    Science.gov (United States)

    Ziemkiewicz, Michael P; Pluetzer, Christian; Nesbitt, David J; Scribano, Yohann; Faure, Alexandre; van der Avoird, Ad

    2012-08-28

    First results are reported on overtone (v(OH) = 2 ← 0) spectroscopy of weakly bound H(2)-H(2)O complexes in a slit supersonic jet, based on a novel combination of (i) vibrationally mediated predissociation of H(2)-H(2)O, followed by (ii) UV photodissociation of the resulting H(2)O, and (iii) UV laser induced fluorescence on the nascent OH radical. In addition, intermolecular dynamical calculations are performed in full 5D on the recent ab initio intermolecular potential of Valiron et al. [J. Chem. Phys. 129, 134306 (2008)] in order to further elucidate the identity of the infrared transitions detected. Excellent agreement is achieved between experimental and theoretical spectral predictions for the most strongly bound van der Waals complex consisting of ortho (I = 1) H(2) and ortho (I = 1) H(2)O (oH(2)-oH(2)O). Specifically, two distinct bands are seen in the oH(2)-oH(2)O spectrum, corresponding to internal rotor states in the upper vibrational manifold of Σ and Π rotational character. However, none of the three other possible nuclear spin modifications (pH(2)-oH(2)O, pH(2)-pH(2)O, or oH(2)-pH(2)O) are observed above current signal to noise level, which for the pH(2) complexes is argued to arise from displacement by oH(2) in the expansion mixture to preferentially form the more strongly bound species. Direct measurement of oH(2)-oH(2)O vibrational predissociation in the time domain reveals lifetimes of 15(2) ns and <5(2) ns for the Σ and Π states, respectively. Theoretical calculations permit the results to be interpreted in terms of near resonant energy levels and intermolecular alignment of the H(2) and H(2)O wavefunctions, providing insight into predissociation dynamical pathways from these metastable levels.

  20. 2D heterodyne-detected sum frequency generation study on the ultrafast vibrational dynamics of H{sub 2}O and HOD water at charged interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Inoue, Ken-ichi; Singh, Prashant C. [Molecular Spectroscopy Laboratory, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Nihonyanagi, Satoshi; Tahara, Tahei, E-mail: tahei@riken.jp [Molecular Spectroscopy Laboratory, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Ultrafast Spectroscopy Research Team, RIKEN Center for Advanced Photonics, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Yamaguchi, Shoichi [Molecular Spectroscopy Laboratory, RIKEN, 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan); Department of Applied Chemistry, Saitama University, 255 Shimo-Okubo, Saitama 338-8570 (Japan)

    2015-06-07

    Two-dimensional heterodyne-detected vibrational sum-frequency generation (2D HD-VSFG) spectroscopy is applied to study the ultrafast vibrational dynamics of water at positively charged aqueous interfaces, and 2D HD-VSFG spectra of cetyltrimethylammonium bromide (CTAB)/water interfaces in the whole hydrogen-bonded OH stretch region (3000 cm{sup −1} ≤ ω{sub pump} ≤ 3600 cm{sup −1}) are measured. 2D HD-VSFG spectrum of the CTAB/isotopically diluted water (HOD-D{sub 2}O) interface exhibits a diagonally elongated bleaching lobe immediately after excitation, which becomes round with a time constant of ∼0.3 ps due to spectral diffusion. In contrast, 2D HD-VSFG spectrum of the CTAB/H{sub 2}O interface at 0.0 ps clearly shows two diagonal peaks and their cross peaks in the bleaching region, corresponding to the double peaks observed at 3230 cm{sup −1} and 3420 cm{sup −1} in the steady-state HD-VSFG spectrum. Horizontal slices of the 2D spectrum show that the relative intensity of the two peaks of the bleaching at the CTAB/H{sub 2}O interface gradually change with the change of the pump frequency. We simulate the pump-frequency dependence of the bleaching feature using a model that takes account of the Fermi resonance and inhomogeneity of the OH stretch vibration, and the simulated spectra reproduce the essential features of the 2D HD-VSFG spectra of the CTAB/H{sub 2}O interface. The present study demonstrates that heterodyne detection of the time-resolved VSFG is critically important for studying the ultrafast dynamics of water interfaces and for unveiling the underlying mechanism.

  1. Thermal expansion, anharmonicity and temperature-dependent Raman spectra of single- and few-layer MoSe₂ and WSe₂.

    Science.gov (United States)

    Late, Dattatray J; Shirodkar, Sharmila N; Waghmare, Umesh V; Dravid, Vinayak P; Rao, C N R

    2014-06-06

    We report the temperature-dependent Raman spectra of single- and few-layer MoSe2 and WSe2 in the range 77-700 K. We observed linear variation in the peak positions and widths of the bands arising from contributions of anharmonicity and thermal expansion. After characterization using atomic force microscopy and high-resolution transmission electron microscopy, the temperature coefficients of the Raman modes were determined. Interestingly, the temperature coefficient of the A(2)(2u) mode is larger than that of the A(1g) mode, the latter being much smaller than the corresponding temperature coefficients of the same mode in single-layer MoS2 and of the G band of graphene. The temperature coefficients of the two modes in single-layer MoSe2 are larger than those of the same modes in single-layer WSe2. We have estimated thermal expansion coefficients and temperature dependence of the vibrational frequencies of MoS2 and MoSe2 within a quasi-harmonic approximation, with inputs from first-principles calculations based on density functional theory. We show that the contrasting temperature dependence of the Raman-active mode A(1g) in MoS2 and MoSe2 arises essentially from the difference in their strain-phonon coupling. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Nightmare from which you will never awake: Electronic to vibrational spectra!

    Energy Technology Data Exchange (ETDEWEB)

    De Silva, Nuwon [Iowa State Univ., Ames, IA (United States)

    2013-01-01

    The theoretical background of ab initio methods and density functional theory is provided. The anharmonicity associated with weakly bound metal cation dihydrogen complexes is examined using the vibrational self-consistent field (VSCF) method and the interaction between a hydrogen molecule and a metal cation is characterized. A study of molecular hydrogen clustering around the lithium cation and their accompanied vibrational anharmonicity employing VSCF is illustrated. A qualitative interpretation is provided of solvent-induced shifts of amides and simulated electronic absorption spectra using the combined time-dependent density functional theory/effective fragment potential method (TDDFT/EFP). An excited-state solvent assisted quadruple hydrogen atom transfer reaction of a coumarin derivative is elucidated using micro solvated quantum mechanical (QM) water and macro solvated EFP water. A dispersion correction to the QM-EFP1 interaction energy is presented.

  3. Structural Stability and Vibration

    DEFF Research Database (Denmark)

    Wiggers, Sine Leergaard; Pedersen, Pauli

    at the University of Southern Denmark, it reports on fundamental formulas and makes uses of graphical representation to promote understanding. Thanks to the emphasis put on analytical methods and numerical results, the book is meant to make students and engineers familiar with all fundamental equations...... and their derivation, thus stimulating them to write interactive and dynamic programs to analyze instability and vibrational modes....

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

    Science.gov (United States)

    Derro, Erika L.

    The hydrogen trioxy (HOOO) radical has been implicated as an important intermediate in key processes in the atmosphere. In the present studies, HOOO is produced by the combination of O2 and photolytically generated OH radicals in the collisional region of a pulsed supersonic expansion. Rotationally cooled HOOO is probed in the effectively collision-free region of the expansion using infrared action spectroscopy, an infrared-pump, ultraviolet-probe technique, in which HOOO is vibrationally excited and the nascent OH products of vibrational predissociation are probed via laser-induced fluorescence. High resolution infrared spectra of HOOO and DOOO were observed in the fundamental and overtone OH/D stretching regions (nui and 2nu 1), which comprise a rotationally structured band attributed to the trans conformer, and an unstructured component assigned to the cis conformer. Infrared spectra of HOOO and DOOO combination bands composed of the OH stretch and a low frequency mode (nu1 + nun) were also observed. This allowed identification of vibrational frequencies for five of the six modes for trans-H/DOOO and four of the six modes for cis-HOOO and DOOO. Identification of low frequency modes provides critical information on the vibrational dynamics and thermochemical properties of the HOOO radical, and furthermore, provides a potential means for detecting HOOO in situ in the atmosphere. In addition, the nascent OH X2pi products following vibrational predissociation of HOOO have been investigated. The product state distributions reveal a distinct preference for population of pi(A ') Λ-doublets in OH that is indicative of a planar dissociation of trans-HOOO in which the symmetry of the bonding orbital is maintained. The highest observed OH quantum state allows determination of the stability of HOOO relative to the OH + O 2 asymptote using a conservation of energy approach. In conjunction with a similar investigation of DOOO, the binding energy is determined to be ≤ 5

  5. Size-dependent free vibration and dynamic analyses of piezo-electro-magnetic sandwich nanoplates resting on viscoelastic foundation

    Science.gov (United States)

    Arefi, Mohammad; Zenkour, Ashraf M.

    2017-09-01

    In this paper, size-dependent free vibration analysis of a sandwich nanoplate is presented. The sandwich nanoplate is including an elastic nano core and two piezo-electro-magnetic face-sheets as sensor and actuator actuated by electric and magnetic potentials. The sandwich nanoplate is resting on visco-Pasternak's foundation. Hamilton's principle is employed to derive the governing equations of motion based on Kirchhoff plate and nonlocal elasticity theory. The numerical results are presented to study the influence of important parameters of the problem such as applied electric and magnetic potentials, nonlocal parameter and visco-Pasternak's parameters. Furthermore, the influence of various boundary conditions is discussed on the vibration characteristics of the sandwich nanoplate.

  6. [The influence of vibration training in combination with general magnetotherapy on dynamics of performance efficiency in athletes].

    Science.gov (United States)

    Mikheev, A A; Volchkova, O A; Voronitskiĭ, N E

    2010-01-01

    The objective of this study was to evaluate effects of a combined treatment including vibrostimulation and magnetotherapy on the working capacity of athletes. Participants of the study were 8 male judo wrestlers. It was shown that implementation of a specialized training program comprising seances of vibration loading and general magnetotherapy 40 and 60 min in duration respectively during 3 consecutive days produced marked beneficial effect on the hormonal status of the athletes. Specifically, the three-day long treatment resulted in a significant increase of blood cortisol and testosterone levels considered to be an objective sign of improved performance parameters in athletes engaged in strength and speed sports. The optimal length of vibration training during 3 days of specialized training is estimated at 20 to 40 minutes supplemented by general magnetotherapy for 60 minutes.

  7. Ship Vibrations

    DEFF Research Database (Denmark)

    Sørensen, Herman

    1997-01-01

    Methods for calculating natural frequencies for ship hulls and for plates and panels.Evaluation of the risk for inconvenient vibrations on board......Methods for calculating natural frequencies for ship hulls and for plates and panels.Evaluation of the risk for inconvenient vibrations on board...

  8. Anharmonicity and Disorder in the Black Phases of Cesium Lead Iodide Used for Stable Inorganic Perovskite Solar Cells.

    Science.gov (United States)

    Marronnier, Arthur; Roma, Guido; Boyer-Richard, Soline; Pedesseau, Laurent; Jancu, Jean-Marc; Bonnassieux, Yvan; Katan, Claudine; Stoumpos, Constantinos C; Kanatzidis, Mercouri G; Even, Jacky

    2018-04-24

    Hybrid organic-inorganic perovskites emerged as a new generation of absorber materials for high-efficiency low-cost solar cells in 2009. Very recently, fully inorganic perovskite quantum dots also led to promising efficiencies, making them a potentially stable and efficient alternative to their hybrid cousins. Currently, the record efficiency is obtained with CsPbI 3 , whose crystallographical characterization is still limited. Here, we show through high-resolution in situ synchrotron XRD measurements that CsPbI 3 can be undercooled below its transition temperature and temporarily maintained in its perovskite structure down to room temperature, stabilizing a metastable perovskite polytype (black γ-phase) crucial for photovoltaic applications. Our analysis of the structural phase transitions reveals a highly anisotropic evolution of the individual lattice parameters versus temperature. Structural, vibrational, and electronic properties of all the experimentally observed black phases are further inspected based on several theoretical approaches. Whereas the black γ-phase is shown to behave harmonically around equilibrium, for the tetragonal phase, density functional theory reveals the same anharmonic behavior, with a Brillouin zone-centered double-well instability, as for the cubic phase. Using total energy and vibrational entropy calculations, we highlight the competition between all the low-temperature phases of CsPbI 3 (γ, δ, β) and show that avoiding the order-disorder entropy term arising from double-well instabilities is key to preventing the formation of the yellow perovskitoid phase. A symmetry-based tight-binding model, validated by self-consistent GW calculations including spin-orbit coupling, affords further insight into their electronic properties, with evidence of Rashba effect for both cubic and tetragonal phases when using the symmetry-breaking structures obtained through frozen phonon calculations.

  9. Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green's function theory

    Science.gov (United States)

    Rai, Prashant; Sargsyan, Khachik; Najm, Habib; Hermes, Matthew R.; Hirata, So

    2017-09-01

    A new method is proposed for a fast evaluation of high-dimensional integrals of potential energy surfaces (PES) that arise in many areas of quantum dynamics. It decomposes a PES into a canonical low-rank tensor format, reducing its integral into a relatively short sum of products of low-dimensional integrals. The decomposition is achieved by the alternating least squares (ALS) algorithm, requiring only a small number of single-point energy evaluations. Therefore, it eradicates a force-constant evaluation as the hotspot of many quantum dynamics simulations and also possibly lifts the curse of dimensionality. This general method is applied to the anharmonic vibrational zero-point and transition energy calculations of molecules using the second-order diagrammatic vibrational many-body Green's function (XVH2) theory with a harmonic-approximation reference. In this application, high dimensional PES and Green's functions are both subjected to a low-rank decomposition. Evaluating the molecular integrals over a low-rank PES and Green's functions as sums of low-dimensional integrals using the Gauss-Hermite quadrature, this canonical-tensor-decomposition-based XVH2 (CT-XVH2) achieves an accuracy of 0.1 cm-1 or higher and nearly an order of magnitude speedup as compared with the original algorithm using force constants for water and formaldehyde.

  10. Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green's function theory

    International Nuclear Information System (INIS)

    Rai, Prashant; Sargsyan, Khachik; Najm, Habib; Hermes, Matthew R.; Hirata, So

    2017-01-01

    Here, a new method is proposed for a fast evaluation of high-dimensional integrals of potential energy surfaces (PES) that arise in many areas of quantum dynamics. It decomposes a PES into a canonical low-rank tensor format, reducing its integral into a relatively short sum of products of low-dimensional integrals. The decomposition is achieved by the alternating least squares (ALS) algorithm, requiring only a small number of single-point energy evaluations. Therefore, it eradicates a force-constant evaluation as the hotspot of many quantum dynamics simulations and also possibly lifts the curse of dimensionality. This general method is applied to the anharmonic vibrational zero-point and transition energy calculations of molecules using the second-order diagrammatic vibrational many-body Green's function (XVH2) theory with a harmonic-approximation reference. In this application, high dimensional PES and Green's functions are both subjected to a low-rank decomposition. Evaluating the molecular integrals over a low-rank PES and Green's functions as sums of low-dimensional integrals using the Gauss–Hermite quadrature, this canonical-tensor-decomposition-based XVH2 (CT-XVH2) achieves an accuracy of 0.1 cm -1 or higher and nearly an order of magnitude speedup as compared with the original algorithm using force constants for water and formaldehyde.

  11. Calculations of lattice vibrational mode lifetimes using Jazz: a Python wrapper for LAMMPS

    International Nuclear Information System (INIS)

    Gao, Y; Wang, H; Daw, M S

    2015-01-01

    Jazz is a new python wrapper for LAMMPS [1], implemented to calculate the lifetimes of vibrational normal modes based on forces as calculated for any interatomic potential available in that package. The anharmonic character of the normal modes is analyzed via the Monte Carlo-based moments approximation as is described in Gao and Daw [2]. It is distributed as open-source software and can be downloaded from the website http://jazz.sourceforge.net/. (paper)

  12. Calculations of lattice vibrational mode lifetimes using Jazz: a Python wrapper for LAMMPS

    Science.gov (United States)

    Gao, Y.; Wang, H.; Daw, M. S.

    2015-06-01

    Jazz is a new python wrapper for LAMMPS [1], implemented to calculate the lifetimes of vibrational normal modes based on forces as calculated for any interatomic potential available in that package. The anharmonic character of the normal modes is analyzed via the Monte Carlo-based moments approximation as is described in Gao and Daw [2]. It is distributed as open-source software and can be downloaded from the website http://jazz.sourceforge.net/.

  13. Crystal anharmonicity in Li(H,D) and Na(H,D) systems

    International Nuclear Information System (INIS)

    Islam, A.K.M.A.; Haque, E.; Azad, A.S.

    1993-05-01

    The reliability of our recently developed potential model is tested by extending the study to various anharmonic properties, e.g., third order elastic constants, fourth order elastic constants, Grueneisen parameters, and the pressure derivatives of second order elastic constants of hydrides and deuterides of lithium and sodium. A comparison of the calculated properties with the available experimental results and other theoretical estimates shows the validity and reliability of the derived potential in the study of crystal anharmonicities also. (author). 43 refs, 2 figs, 4 tabs

  14. Neutron scattering by anharmonic crystals and the effect of sublattice displacements

    International Nuclear Information System (INIS)

    Viswanathan, K.S.; Phillip, Jacob

    1979-01-01

    A theory has been described for the scattering of neutrons by anharmonic crystals, for which terms of the type Vsup(3) (k 1 j 1 ;-k 1 j 1 ;aj) which contribute to the sublattice displacements are not neglected. It is shown that the sublattice displacements will modify the phase factor arising from the scattering by any atom in the unit cell, and the Debye-Waller factor also gets altered both by the sublattice displacements as well as by higher order terms arising from anharmonicity. (author)

  15. Molecular dynamics simulation of local structure and vibrational spectrum of uranyl (UO2)2+ in vitreous B2O3

    International Nuclear Information System (INIS)

    Zhuang, Z.-H.; Liu, G. K.; Beitz, J. V.

    2000-01-01

    Laser spectroscopic and extended X-ray absorption fine structure (EXAFS) spectra have shown that uranium in B 2 O 3 glass matrix forms uranyl in the electronic configuration of (UO 2 ) 2+ ,but its surrounding structure is not well known. Understanding of uranyl local structure, ion-ligand interaction, and chemical stability on the nanometer scale in glasses is essential in management of long-term performance of high-level nuclear wastes after disposal in a geologic repository. In the present work, the structure, phonon density of states, and vibrational spectrum of vitreous B 2 O 3 and the surrounding environment that contains a uranyl ion have been studied using a molecular dynamics (MD) simulation method that utilizes the Born-Mayer-Huggins and Coulomb pair potentials and the Stillinger-Weber three-body potential. A system of 406 ions was considered in our calculation. Simulation of a thermal quenching from 3000 K to 300 K was performed to generate a uniform and equilibrium model glass matrix before structure configuration and vibrational frequencies were obtained from the system. The structure of the simulated glass is in agreement with that reported by Krogh-Moe and Mozzi et al. The characteristic network of planar boroxol (B 3 O 6 ) rings is evident in the simulated system. A configuration of a U 6+ cation in the vitreous B 2 O 3 matrix is shown in Fig. 1. It is shown that a nearly linear (UO 2 ) 2+ uranyl ion is coordinated by four equatorial oxygen anions in an approximately planar arrangement. The U-O bond length is approximately 0.178 nm for the axial oxygen and 0.254 nm for the equatorial oxygen, which is in good agreement with the U-O distances obtained from fitting EXAFS spectra. Based on the simulated model structure, the uranyl vibrational spectrum is simulated and compared with experimental results obtained using site-selective fluorescence line narrowing (FLN) techniques

  16. ESSENTIAL DYNAMICS OF PROTEINS

    NARCIS (Netherlands)

    AMADEI, A; LINSSEN, ABM; BERENDSEN, HJC

    1993-01-01

    Analysis of extended molecular dynamics (MD) simulations of lysozyme in vacuo and in aqueous solution reveals that it is possible to separate the configurational space into two subspaces: (1) an ''essential'' subspace containing only a few degrees of freedom in which anharmonic motion occurs that

  17. Vibrational effects on surface energies and band gaps in hexagonal and cubic ice

    International Nuclear Information System (INIS)

    Engel, Edgar A.; Needs, Richard J.; Monserrat, Bartomeu

    2016-01-01

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

  18. PREFACE: Vibrations at surfaces Vibrations at surfaces

    Science.gov (United States)

    Rahman, Talat S.

    2011-12-01

    This special issue is dedicated to the phenomenon of vibrations at surfaces—a topic that was indispensible a couple of decades ago, since it was one of the few phenomena capable of revealing the nature of binding at solid surfaces. For clean surfaces, the frequencies of modes with characteristic displacement patterns revealed how surface geometry, as well as the nature of binding between atoms in the surface layers, could be different from that in the bulk solid. Dispersion of the surface phonons provided further measures of interatomic interactions. For chemisorbed molecules on surfaces, frequencies and dispersion of the vibrational modes were also critical for determining adsorption sites. In other words, vibrations at surfaces served as a reliable means of extracting information about surface structure, chemisorption and overlayer formation. Experimental techniques, such as electron energy loss spectroscopy and helium-atom-surface scattering, coupled with infra-red spectroscopy, were continually refined and their resolutions enhanced to capture subtleties in the dynamics of atoms and molecules at surfaces. Theoretical methods, whether based on empirical and semi-empirical interatomic potential or on ab initio electronic structure calculations, helped decipher experimental observations and provide deeper insights into the nature of the bond between atoms and molecules in regions of reduced symmetry, as encountered on solid surfaces. Vibrations at surfaces were thus an integral part of the set of phenomena that characterized surface science. Dedicated workshops and conferences were held to explore the variety of interesting and puzzling features revealed in experimental and theoretical investigations of surface vibrational modes and their dispersion. One such conference, Vibrations at Surfaces, first organized by Harald Ibach in Juelich in 1980, continues to this day. The 13th International Conference on Vibrations at Surfaces was held at the University of

  19. Quantum dynamics of small H2 and D2 clusters in the large cage of structure II clathrate hydrate: Energetics, occupancy, and vibrationally averaged cluster structures

    Science.gov (United States)

    Sebastianelli, Francesco; Xu, Minzhong; Bačić, Zlatko

    2008-12-01

    We report diffusion Monte Carlo (DMC) calculations of the quantum translation-rotation (T-R) dynamics of one to five para-H2 (p-H2) and ortho-D2 (o-D2) molecules inside the large hexakaidecahedral (51264) cage of the structure II clathrate hydrate, which was taken to be rigid. These calculations provide a quantitative description of the size evolution of the ground-state properties, energetics, and the vibrationally averaged geometries, of small (p-H2)n and (o-D2)n clusters, n=1-5, in nanoconfinement. The zero-point energy (ZPE) of the T-R motions rises steeply with the cluster size, reaching 74% of the potential well depth for the caged (p-H2)4. At low temperatures, the rapid increase of the cluster ZPE as a function of n is the main factor that limits the occupancy of the large cage to at most four H2 or D2 molecules, in agreement with experiments. Our DMC results concerning the vibrationally averaged spatial distribution of four D2 molecules, their mean distance from the cage center, the D2-D2 separation, and the specific orientation and localization of the tetrahedral (D2)4 cluster relative to the framework of the large cage, agree very well with the low-temperature neutron diffraction experiments involving the large cage with the quadruple D2 occupancy.

  20. Vibrational Dynamics of Interfacial Water by Free Induction Decay Sum Frequency Generation (FID-SFG) at the Al2O3(1120)/H2O Interface.

    Science.gov (United States)

    Boulesbaa, Abdelaziz; Borguet, Eric

    2014-02-06

    The dephasing dynamics of a vibrational coherence may reveal the interactions of chemical functional groups with their environment. To investigate this process at a surface, we employ free induction decay sum frequency generation (FID-SFG) to measure the time that it takes for free OH stretch oscillators at the charged (pH ≈ 13, KOH) interface of alumina/water (Al2O3/H2O) to lose their collective coherence. By employing noncollinear optical parametric amplification (NOPA) technology and nonlinear vibrational spectroscopy, we showed that the single free OH peak actually corresponds to two distinct oscillators oriented opposite to each other and measured the total dephasing time, T2, of the free OH stretch modes at the Al2O3/H2O interface with a sub-40 fs temporal resolution. Our results suggested that the free OH oscillators associated with interfacial water dephase on the time scale of 89.4 ± 6.9 fs, whereas the homogeneous dephasing of interfacial alumina hydroxyls is an order of magnitude slower.

  1. Zero-Point Energy Leakage in Quantum Thermal Bath Molecular Dynamics Simulations.

    Science.gov (United States)

    Brieuc, Fabien; Bronstein, Yael; Dammak, Hichem; Depondt, Philippe; Finocchi, Fabio; Hayoun, Marc

    2016-12-13

    The quantum thermal bath (QTB) has been presented as an alternative to path-integral-based methods to introduce nuclear quantum effects in molecular dynamics simulations. The method has proved to be efficient, yielding accurate results for various systems. However, the QTB method is prone to zero-point energy leakage (ZPEL) in highly anharmonic systems. This is a well-known problem in methods based on classical trajectories where part of the energy of the high-frequency modes is transferred to the low-frequency modes leading to a wrong energy distribution. In some cases, the ZPEL can have dramatic consequences on the properties of the system. Thus, we investigate the ZPEL by testing the QTB method on selected systems with increasing complexity in order to study the conditions and the parameters that influence the leakage. We also analyze the consequences of the ZPEL on the structural and vibrational properties of the system. We find that the leakage is particularly dependent on the damping coefficient and that increasing its value can reduce and, in some cases, completely remove the ZPEL. When using sufficiently high values for the damping coefficient, the expected energy distribution among the vibrational modes is ensured. In this case, the QTB method gives very encouraging results. In particular, the structural properties are well-reproduced. The dynamical properties should be regarded with caution although valuable information can still be extracted from the vibrational spectrum, even for large values of the damping term.

  2. Urban vibrations

    DEFF Research Database (Denmark)

    Morrison, Ann; Knudsen, L.; Andersen, Hans Jørgen

    2012-01-01

    In   this   paper   we   describe   a   field   study   conducted   with   a   wearable   vibration   belt   where   we   test   to   determine   the   vibration   intensity   sensitivity   ranges   on   a   large   diverse   group   of   participants   with   evenly   distributed  ages  and...

  3. Rotational states of Bose gases with attractive interactions in anharmonic traps

    International Nuclear Information System (INIS)

    Lundh, Emil; Collin, Anssi; Suominen, Kalle-Antti

    2004-01-01

    A rotated and harmonically trapped Bose gas with attractive interactions is expected to either remain stationary or escape from the trap. Here we report that, on the contrary, in an anharmonic trapping potential the Bose gas with attractive interactions responds to external rotation very differently, namely, through center-of-mass motion or by formation of vortices

  4. Scattering of acoustic waves from a surface in the presence of an anharmonic interface

    DEFF Research Database (Denmark)

    Kulak, A.; Lodziana, Zbigniew; Srokowski, T.

    2002-01-01

    Energy transfer coefficient (analogue of LDOS) and aperiodicity index are defined to characterise the nonlinear response and the surface resonances in a thin layer separated from the underlying bulk crystal by an anharmonic interface. Regions of periodic, aperiodic and intermittent motion of the ...

  5. Internal oscillation frequencies and anharmonic effects for the double sine-Gordon kink

    DEFF Research Database (Denmark)

    Salerno, M.; Samuelsen, Mogens Rugholm

    1989-01-01

    A simple derivation of the small oscillation frequency around 4π-kink solutions of the double sine-Gordon equation is presented. Small corrections to these frequencies due to anharmonic effects are also numerically and analytically investigated. The analysis is based on energetic considerations...

  6. Hydrogen atom in a uniform electromagnetic field as an anharmonic oscillator

    International Nuclear Information System (INIS)

    Kibler, M.; Negadi, T.

    1984-01-01

    This work establishes, by means of the Kustaanheimo-Stiefel transformation, a connection between two branches of theoretical physics which are, in present times, the object of numerous studies: the quantum mechanics of anharmonic oscillators and of the hydrogen atom in a (strong) homogeneous and constant electromagnetic field

  7. Remark on the solution of the Schroedinger equation for anharmonic oscillators via the Feynman path integral

    International Nuclear Information System (INIS)

    Rezende, J.

    1983-01-01

    We give a simple proof of Feynman's formula for the Green's function of the n-dimensional harmonic oscillator valid for every time t with Im t<=0. As a consequence the Schroedinger equation for the anharmonic oscillator is integrated and expressed by the Feynman path integral on Hilbert space. (orig.)

  8. Anharmonic solution of Schrödinger time-independent equation

    Indian Academy of Sciences (India)

    243–261. Anharmonic solution of Schrödinger time-independent equation. MOHAMMED ASHRAFUL ISLAM1,2,∗ and JAMAL NAZRUL ISLAM1. 1Research Centre for Mathematical and Physical Sciences, University of Chittagong, Chittagong,. Bangladesh. 2Department of Mathematics, University of Chittagong, Chittagong, ...

  9. On the vibrational behavior of single- and double-walled carbon nanotubes under the physical adsorption of biomolecules in the aqueous environment: a molecular dynamics study.

    Science.gov (United States)

    Ajori, S; Ansari, R; Darvizeh, M

    2016-03-01

    The adsorption of biomolecules on the walls of carbon nanotubes (CNTs) in an aqueous environment is of great importance in the field of nanobiotechnology. In this study, molecular dynamics (MD) simulations were performed to understand the mechanical vibrational behavior of single- and double-walled carbon nanotubes (SWCNTs and DWCNTs) under the physical adsorption of four important biomolecules (L-alanine, guanine, thymine, and uracil) in vacuum and an aqueous environment. It was observed that the natural frequencies of these CNTs in vacuum reduce under the physical adsorption of biomolecules. In the aqueous environment, the natural frequency of each pure CNT decreased as compared to its natural frequency in vacuum. It was also found that the frequency shift for functionalized CNTs as compared to pure CNTs in the aqueous environment was dependent on the radius and the number of walls of the CNT, and could be positive or negative.

  10. Molecular dynamics study of structure and vibrational spectra at zwitterionoic lipid/aqueous KCl, NaCl, and CaCl2 solution interfaces

    Science.gov (United States)

    Ishiyama, Tatsuya; Shirai, Shinnosuke; Okumura, Tomoaki; Morita, Akihiro

    2018-06-01

    Molecular dynamics (MD) simulations of KCl, NaCl, and CaCl2 solution/dipalmytoylphosphatidylcholine lipid interfaces were performed to analyze heterodyne-detected vibrational sum frequency generation (HD-VSFG) spectra in relation to the interfacial water structure. The present MD simulation well reproduces the experimental spectra and elucidates a specific cation effect on the interfacial structure. The K+, Na+, and Ca2+ cation species penetrate in the lipid layer more than the anions in this order, due to the electrostatic interaction with negative polar groups of lipid, and the electric double layer between the cations and anions cancels the intrinsic orientation of water at the water/lipid interface. These mechanisms explain the HD-VSFG spectrum of the water/lipid interface and its spectral perturbation by adding the ions. The lipid monolayer reverses the order of surface preference of the cations at the solution/lipid interface from that at the solution/air interface.

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

    Science.gov (United States)

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

    2012-12-01

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

  12. Low temperature vibrational spectra, lattice dynamics, and phase transitions in some potassium hexahalometallates: K2[XY6] with X=Sn or Te and Y=Cl or Br

    DEFF Research Database (Denmark)

    Chodos, Steven L.; Berg, Rolf W.

    1979-01-01

    This paper deals with the observation and identification of phonon frequencies resulting from the low temperature phase transitions in K2XY6 crystals. By means of a simple lattice dynamical model, the vibrational Raman and IR data available in the literature and obtained here have been analyzed. ...

  13. Diesel injector dynamic modelling and estimation of injection parameters from impact response part 2: prediction of injection parameters from monitored vibration

    OpenAIRE

    Gu, Fengshou; Ball, Andrew; Rao, K K

    1996-01-01

    Part 2 of this paper presents the experimental and analytical procedures used in the estimation of injection parameters from monitored vibration. The mechanical and flow‐induced sources of vibration in a fuel injector are detailed and the features of the resulting vibration response of the injector body are discussed. Experimental engine test and data acquisition procedures are described, and the use of an out‐of‐the‐engine test facility to confirm injection dependent vibration response is ou...

  14. Vortex dynamics in the wake of a pivoted cylinder undergoing vortex-induced vibrations with elliptic trajectories

    Science.gov (United States)

    Marble, Erik; Morton, Christopher; Yarusevych, Serhiy

    2018-05-01

    Vortex-induced vibrations of a pivoted cylinder are investigated experimentally at a fixed Reynolds number of 3100, a mass ratio of 10.8, and a range of reduced velocities, 4.42 ≤ U^* ≤ 9.05. For these conditions, the cylinder traces elliptic trajectories, with the experimental conditions producing three out of four possible combinations of orbiting direction and primary axis alignment relative to the incoming flow. The study focuses on the quantitative analysis of wake topology and its relation to this type of structural response. Velocity fields were measured using time-resolved, two-component particle image velocimetry (TR-PIV). These results show that phase-averaged wake topology generally agrees with the Morse and Williamson (J Fluids Struct 25(4):697-712, 2009) shedding map for one-degree-of-freedom vortex-induced vibrations, with 2S, 2{P}o, and 2P shedding patterns observed within the range of reduced velocities studied here. Vortex tracking and vortex strength quantification are used to analyze the vortex shedding process and how it relates to cylinder response. In the case of 2S vortex shedding, vortices are shed when the cylinder is approaching the maximum transverse displacement and reaches the streamwise equilibrium. 2P vortices are shed approximately half a period earlier in the cylinder's elliptic trajectory. Leading vortices shed immediately after the peak in transverse oscillation and trailing vortices shed near the equilibrium of transverse oscillation. The orientation and direction of the cylinder's elliptic trajectory are shown to influence the timing of vortex shedding, inducing changes in the 2P wake topology.

  15. Spectra-structure correlations of saturated and unsaturated medium-chain fatty acids. Near-infrared and anharmonic DFT study of hexanoic acid and sorbic acid.

    Science.gov (United States)

    Grabska, Justyna; Beć, Krzysztof B; Ishigaki, Mika; Wójcik, Marek J; Ozaki, Yukihiro

    2017-10-05

    Quantum chemical reproduction of entire NIR spectra is a new trend, enabled by contemporary advances in the anharmonic approaches. At the same time, recent increase of the importance of NIR spectroscopy of biological samples raises high demand for gaining deeper understanding of NIR spectra of biomolecules, i.e. fatty acids. In this work we investigate saturated and unsaturated medium-chain fatty acids, hexanoic acid and sorbic acid, in the near-infrared region. By employing fully anharmonic density functional theory (DFT) calculations we reproduce the experimental NIR spectra of these systems, including the highly specific spectral features corresponding to the dimerization of fatty acids. Broad range of concentration levels from 5·10 -4 M in CCl 4 to pure samples are investigated. The major role of cyclic dimers can be evidenced for the vast majority of these samples. A highly specific NIR feature of fatty acids, the elevation of spectral baseline around 6500-4000cm -1 , is being explained by the contributions of combination bands resulting from the vibrations of hydrogen-bonded OH groups in the cyclic dimers. Based on the high agreement between the calculated and experimental NIR spectra, a detailed NIR band assignments are proposed for hexanoic acid and sorbic acid. Subsequently, the correlations between the structure and NIR spectra are elucidated, emphasizing the regions in which clear and universal traces of specific bands corresponding to saturated and unsaturated alkyl chains can be established, thus demonstrating the wavenumber regions highly valuable for structural identifications. Copyright © 2017 Elsevier B.V. All rights reserved.

  16. Fine tuning classical and quantum molecular dynamics using a generalized Langevin equation

    Science.gov (United States)

    Rossi, Mariana; Kapil, Venkat; Ceriotti, Michele

    2018-03-01

    Generalized Langevin Equation (GLE) thermostats have been used very effectively as a tool to manipulate and optimize the sampling of thermodynamic ensembles and the associated static properties. Here we show that a similar, exquisite level of control can be achieved for the dynamical properties computed from thermostatted trajectories. We develop quantitative measures of the disturbance induced by the GLE to the Hamiltonian dynamics of a harmonic oscillator, and show that these analytical results accurately predict the behavior of strongly anharmonic systems. We also show that it is possible to correct, to a significant extent, the effects of the GLE term onto the corresponding microcanonical dynamics, which puts on more solid grounds the use of non-equilibrium Langevin dynamics to approximate quantum nuclear effects and could help improve the prediction of dynamical quantities from techniques that use a Langevin term to stabilize dynamics. Finally we address the use of thermostats in the context of approximate path-integral-based models of quantum nuclear dynamics. We demonstrate that a custom-tailored GLE can alleviate some of the artifacts associated with these techniques, improving the quality of results for the modeling of vibrational dynamics of molecules, liquids, and solids.

  17. Critical test of vibrational dephasing theories in solids using spontaneous Raman scattering in isotopically mixed crystals

    International Nuclear Information System (INIS)

    Marks, S.; Cornelius, P.A.; Harris, C.B.

    1980-01-01

    A series of experiments have been conducted in order to evaluate the relative importance of several recent theories of vibrational dephasing in solids. The theories are discussed briefly, and are used to interpret the temperature dependence of the C--H and C--D stretch bands in the spontaneous Raman spectra of h 14 - and d 14 -1,2,4,5-tetramethyl benzene (durene). The infrared spectra of these same molecules are also reported in the region of the combination bands involving C--H (or C--D) stretches and low-frequency modes. The results support the applicability of the model of Harris et al., [C. B. Harris, R. M. Shelby and P. A. Cornelius, Phys. Rev. Lett. 38, 1415 (1977); Chem Phys. Lett. 57, 8 (1978); R. M. Shelby, C. B. Harris, and P. A. Cornelius, J. Chem. Phys. 70, 34 (1979)], based on energy exchange in anharmonically coupled low-frequency modes. This theory is then used, in connection with Raman spectra obtained in isotopically mixed samples of durene, to elucidate the vibrational dynamics underlying the dephasing. It is found that the results are consistent with the hypothesis that some low-frequency modes in this molecule are significantly delocalized or ''excitonic'' in character, and that this delocalization may be studied by means of Raman spectroscopy on the low-frequency modes themselves, as well as by exchange analysis of the coupled high-frequency modes. These conclusions represent a generalization and extension of the previously published exchange model [R. M. Shelby, C. B. Harris, and P. A. Cornelius, J. Chem Phys. 70, 34 (1979)

  18. Vibrational excitation from heterogeneous catalysis

    International Nuclear Information System (INIS)

    Purvis, G.D. III; Redmon, M.J.; Woken, G. Jr.

    1979-01-01

    Classical trajectories have been used by numerous researchers to investigate the dynamics of exothermic chemical reactions (atom + diatom) with a view toward understanding what leads to vibrational excitation of the product molecule. Unlike these studies, the case where the reaction is catalyzed by a solid surface is considered. The trajectory studies indicate that there should be conditions under which considerable vibrational energy appears in the product molecules without being lost to the solid during the course of the reaction. 2 figures, 3 tables

  19. Water Orientation at Ceramide/Water Interfaces Studied by Heterodyne-Detected Vibrational Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulation

    KAUST Repository

    Adhikari, Aniruddha

    2016-10-10

    Lipid/water interaction is essential for many biological processes. The water structure at the nonionic lipid interface remains little known, and there is no scope of a priori prediction of water orientation at nonionic interfaces, either. Here, we report our study combining advanced nonlinear spectroscopy and molecular dynamics simulation on the water orientation at the ceramide/water interface. We measured χ spectrum in the OH stretch region of ceramide/isotopically diluted water interface using heterodyne-detected vibrational sum-frequency generation spectroscopy and found that the interfacial water prefers an overall hydrogen-up orientation. Molecular dynamics simulation indicates that this preferred hydrogen-up orientation of water is determined by a delicate balance between hydrogen-up and hydrogen-down orientation induced by lipid-water and intralipid hydrogen bonds. This mechanism also suggests that water orientation at neutral lipid interfaces depends highly on the chemical structure of the lipid headgroup, in contrast to the charged lipid interfaces where the net water orientation is determined solely by the charge of the lipid headgroup.

  20. Max Launch Abort System (MLAS) Pad Abort Test Vehicle (PATV) II Attitude Control System (ACS) Integration and Pressurization Subsystem Dynamic Random Vibration Analysis

    Science.gov (United States)

    Ekrami, Yasamin; Cook, Joseph S.

    2011-01-01

    In order to mitigate catastrophic failures on future generation space vehicles, engineers at the National Aeronautics and Space Administration have begun to integrate a novel crew abort systems that could pull a crew module away in case of an emergency at the launch pad or during ascent. The Max Launch Abort System (MLAS) is a recent test vehicle that was designed as an alternative to the baseline Orion Launch Abort System (LAS) to demonstrate the performance of a "tower-less" LAS configuration under abort conditions. The MLAS II test vehicle will execute a propulsive coast stabilization maneuver during abort to control the vehicles trajectory and thrust. To accomplish this, the spacecraft will integrate an Attitude Control System (ACS) with eight hypergolic monomethyl hydrazine liquid propulsion engines that are capable of operating in a quick pulsing mode. Two main elements of the ACS include a propellant distribution subsystem and a pressurization subsystem to regulate the flow of pressurized gas to the propellant tanks and the engines. The CAD assembly of the Attitude Control System (ACS) was configured and integrated into the Launch Abort Vehicle (LAV) design. A dynamic random vibration analysis was conducted on the Main Propulsion System (MPS) helium pressurization panels to assess the response of the panel and its components under increased gravitational acceleration loads during flight. The results indicated that the panels fundamental and natural frequencies were farther from the maximum Acceleration Spectral Density (ASD) vibrations which were in the range of 150-300 Hz. These values will direct how the components will be packaged in the vehicle to reduce the effects high gravitational loads.