WorldWideScience

Sample records for anharmonic vibrational dynamics

  1. Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides.

    Science.gov (United States)

    Panek, Paweł T; Jacob, Christoph R

    2016-08-18

    Because of the size of polypeptides and proteins, the quantum-chemical prediction of their vibrational spectra presents an exceptionally challenging task. Here, we address one of these challenges, namely, the inclusion of anharmonicities. By performing the expansion of the potential energy surface in localized-mode coordinates instead of the normal-mode coordinates, it becomes possible to calculate anharmonic vibrational spectra of polypeptides efficiently and reliably. We apply this approach to calculate the infrared, Raman, and Raman optical activity spectra of helical alanine polypeptides consisting of up to 20 amino acids. We find that while anharmonicities do not alter the band shapes, simple scaling procedures cannot account for the different shifts found for the individual bands. This closes an important gap in theoretical vibrational spectroscopy by making it possible to quantify the anharmonic contributions and opens the door to a first-principles calculation of multidimensional vibrational spectra.

  2. Catalytic mechanism of LENR in quasicrystals based on localized anharmonic vibrations and phasons

    OpenAIRE

    Dubinko, Volodymyr; Laptev, Denis; Irwin, Klee

    2016-01-01

    Quasicrystals (QCs) are a novel form of matter, which are neither crystalline nor amorphous. Among many surprising properties of QCs is their high catalytic activity. We propose a mechanism explaining this peculiarity based on unusual dynamics of atoms at special sites in QCs, namely, localized anharmonic vibrations (LAVs) and phasons. In the former case, one deals with a large amplitude (~ fractions of an angstrom) time-periodic oscillations of a small group of atoms around their stable posi...

  3. 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.

  4. 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...

  5. 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...

  6. 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

  7. Vibrational spectroscopy of triacetone triperoxide (TATP): Anharmonic fundamentals, overtones and combination bands

    Science.gov (United States)

    Brauer, Brina; Dubnikova, Faina; Zeiri, Yehuda; Kosloff, Ronnie; Gerber, R. Benny

    2008-12-01

    The vibrational spectrum of triacetone triperoxide (TATP) is studied by the correlation-corrected vibrational self-consistent field (CC-VSCF) method which incorporates anharmonic effects. Fundamental, overtone, and combination band frequencies are obtained by using a potential based on the PM3 method and yielding the same harmonic frequencies as DFT/cc-pVDZ calculations. Fundamentals and overtones are also studied with anharmonic single-mode (without coupling) DFT/cc-pVDZ calculations. Average deviations from experiment are similar for all methods: 2.1-2.5%. Groups of degenerate vibrations form regions of numerous combination bands with low intensity: the 5600-5800 cm -1 region contains ca. 70 overtones and combinations of CH stretches. Anharmonic interactions are analyzed.

  8. Vibration-translation energy transfer in anharmonic diatomic molecules. 2: The vibrational quantum number dependence

    Science.gov (United States)

    Mckenzie, R. L.

    1975-01-01

    A semiclassical model of the inelastic collision between a vibrationally excited anharmonic oscillator and a structureless atom was used to predict the variation of thermally averaged vibration-translation rate coefficients with temperature and initial-state quantum number. Multiple oscillator states were included in a numerical solution for collinear encounters. The results are compared with CO-He experimental values for both ground and excited initial states using several simplified forms of the interaction potential. The numerical model was also used as a basis for evaluating several less complete but analytic models. Two computationally simple analytic approximations were found that successfully reproduced the numerical rate coefficients for a wide range of molecular properties and collision partners. Their limitations were also identified. The relative rates of multiple-quantum transitions from excited states were evaluated for several molecular types.

  9. Methyl group dynamics and the onset of anharmonicity in myoglobin.

    Science.gov (United States)

    Krishnan, M; Kurkal-Siebert, V; Smith, Jeremy C

    2008-05-01

    The role of methyl groups in the onset of low-temperature anharmonic dynamics in a crystalline protein at low temperature is investigated using atomistic molecular dynamics (MD) simulation. Anharmonicity appears at approximately 150 K, far below the much-studied solvent-activated dynamical transition at approximately 220 K. A significant fraction of methyl groups exhibit nanosecond time scale rotational jump diffusion at 150 K. The splitting and shift in peak position of both the librational band (around 100 cm(-1)) and the torsional band (around 270-300 cm(-1)) also differ significantly among methyl groups, depending on the local environment. The simulation results provide no evidence for a correlation between methyl dynamics and solvent exposure, consistent with the hydration-independence of the low-temperature anharmonic dynamics observed in neutron scattering experiments. The calculated proton mean-square fluctuation and methyl NMR order parameters show a systematic nonlinear dependence on the rotational barrier which can be described using model functions. The methyl groups that exhibit many rotational excitations are located near xenon cavities, suggesting that cavities in proteins act as activation centers of anharmonic dynamics. The dynamic heterogeneity and the environmental sensitivity of motional parameters and low-frequency spectral bands of CH(3) groups found here suggest that methyl dynamics may be used as a probe to investigate the relation between low-energy structural fluctuations and packing defects in proteins.

  10. Partial dynamical symmetry and anharmonicity in γ-soft nuclei

    International Nuclear Information System (INIS)

    Leviatan, A.

    2009-01-01

    The concept of dynamical symmetry (DS) is now widely accepted to be of central importance in our understanding of many-body systems, such as nuclei. Its hallmarks are the solvability of the complete spectrum, and the existence of exact quantum numbers for all eigenstates. However, in most applications to realistic systems, the predictions of an exact DS are rarely fulfilled and one is compelled to break it. More often one finds that the assumed symmetry is not obeyed uniformly, i.e., is fulfilled by only some states but not by others. The need to address such situations has led to the introduction of partial dynamical symmetries (PDSs). The essential idea is to relax the stringent conditions of complete solvability, so that the DS is broken, but part of the eigen spectrum remains solvable with good symmetry. Various types of bosonic and fermionic PDS, have been shown to be relevant to nuclear spectroscopy [1-7] and to quantum phase transitions [8]. In the present contribution we extend the notion of PDS to encompass Hamiltonians with higher-order terms. We present a systematic procedure for constructing such PDS Hamiltonians and demonstrate their relevance to the anharmonicity of excited bands in the -soft nucleus 1 96P t. The work, to be reported, was done in collaboration with J.E. Garcfa-Ramos (Huelva) and P. Van backer (GANIL) [9]. The SO(6)-DS limit of the interacting boson model (IBM) [10], provides a good description of the rotational spectrum and E2 rates for states in the ground band of 1 96P t [11]. However, the resulting fit to energies of excited bands is quite poor. The empirical anharmonicity of excited vibrational bands is large and negative. On the other hand, in the SO(6)-DS limit, the calculated anharmonicity is fixed by the number of valence nucleons, and is found to be in marked disagreement with the empirical value. A detailed study of double-phonon excitations within the IBM, has concluded that large anharmonicities can be incorporated only by

  11. 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.

  12. 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)

  13. 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

  14. Investigation of the vibrational spectrum of SbSeI crystals in harmonic and in the anharmonic approximations

    International Nuclear Information System (INIS)

    Audzijonis, A.; Klingshirn, C.; Zigas, L.; Goppert, M.; Pauliukas, A.; Zaltauskas, R.; Cerskus, A.; Kvedaravicius, A.

    2007-01-01

    The reflectivity spectrum R(ω) of SbSeI crystals was experimentally studied in the spectral range of 10-300cm -1 over a wide range of temperatures (10-297K) with light polarization E-c and E-c . The spectra of optical constants and optical functions were calculated using the Kramers-Kronig and optical parameter fitting methods. The dependence of the frequencies ω T and ω L of the low-frequency B 1u mode (for E-c) on temperature was obtained from the experiment. From spectra ll (ω) and Im( -1 )(ω) the frequencies ω L and ω T of B 1u normal modes were found at temperatures 10-297K. The frequencies of normal modes and amplitudes of normal coordinates were calculated by diagonalization of the dynamical matrix in harmonic approximation. The properties of the low-frequency B 1u mode are explained in anharmonic approximation by employing the average potential energy function V(z). The latter is strongly anharmonic and thus causes the frequency of this mode to show a quite strong temperature dependence. The interaction between phonons creates the anharmonicity of low-frequency B 1u vibrational mode

  15. Anharmonic force field and vibrational frequencies of tetrafluoromethane (CF$_4$) and tetrafluorosilane (SiF$_4$)

    OpenAIRE

    Wang, Xiao-Gang; Sibert III, Edwin L.; Martin, Jan M. L.

    1999-01-01

    Accurate quartic anharmonic force fields for CF$_4$ and SiF$_4$ have been calculated using the CCSD(T) method and basis sets of $spdf$ quality. Based on the {\\it ab initio} force field with a minor empirical adjustment, the vibrational energy levels of these two molecules and their isotopomers are calculated by means of high order Canonical Van Vleck Perturbation Theory(CVPT) based on curvilinear coordinates. The calculated energies agree very well with the experimental data. The full quadrat...

  16. 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)

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

    Science.gov (United States)

    Keçeli, Murat; Hirata, So; Yagi, Kiyoshi

    2010-07-21

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

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

    Science.gov (United States)

    Pramudito, Sidikrubadi; Sanjaya, Nugraha Wanda; Sumaryada, Tony

    2016-03-01

    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.

  19. Renormalized Phonon Microstructures at High Temperatures from First-Principles Calculations: Methodologies and Applications in Studying Strong Anharmonic Vibrations of Solids

    Directory of Open Access Journals (Sweden)

    Tian Lan

    2016-01-01

    Full Text Available While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation, at high temperatures, this understanding must accommodate how phonons interact with other phonons or with other excitations. To date the anharmonic lattice dynamics is poorly understood despite its great importance, and most studies still rely on the quasiharmonic approximations. We shall see that the phonon-phonon interactions give rise to interesting coupling problems and essentially modify the equilibrium and nonequilibrium properties of materials, for example, thermal expansion, thermodynamic stability, heat capacity, optical properties, thermal transport, and other nonlinear properties of materials. The review aims to introduce some recent developements of computational methodologies that are able to efficiently model the strong phonon anharmonicity based on quantum perturbation theory of many-body interactions and first-principles molecular dynamics simulations. The effective potential energy surface of renormalized phonons and structures of the phonon-phonon interaction channels can be derived from these interdependent methods, which provide both macroscopic and microscopic perspectives in analyzing the strong anharmonic phenomena while the traditional harmonic models fail dramatically. These models have been successfully performed in the studies on the temperature-dependent broadenings of Raman and neutron scattering spectra, high temperature phase stability, and negative thermal expansion of rutile and cuprite structures, for example.

  20. 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

  1. 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.

  2. Polaron dynamics in a two-dimensional anharmonic Holstein model

    DEFF Research Database (Denmark)

    Zolotaryuk, Yaroslav; Christiansen, Peter Leth; Juul Rasmussen, Jens

    1998-01-01

    A generalized two-dimensional semiclassical :Holstein model with a realistic on-site potential that contains anharmonicity is studied. More precisely, the lattice subsystem of anharmonic on-site oscillators is supposed to have a restricting core. The core plays the role of an effective saturation...

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

    Science.gov (United States)

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

    2014-02-01

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

  4. 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)

  5. Anharmonic force field and vibrational frequencies of tetrafluoromethane (CF4) and tetrafluorosilane (SiF4)

    Science.gov (United States)

    Wang, Xiao-Gang; Sibert, Edwin L.; Martin, Jan M. L.

    2000-01-01

    Accurate quartic anharmonic force fields for CF4 and SiF4 have been calculated using the CCSD(T) method and basis sets of spdf quality. Based on the ab initio force field with a minor empirical adjustment, the vibrational energy levels of these two molecules and their isotopomers are calculated by means of high order Canonical Van Vleck Perturbation Theory (CVPT) based on curvilinear coordinates. The calculated energies agree very well with the experimental data. The full quadratic force field of CF4 is further refined to the experimental data. The symmetrization of the Cartesian basis for arbitrary combination bands of Td group molecules is discussed using the circular promotion operator for the doubly degenerate modes, together with tabulated vector coupling coefficients. The extraction of the spectroscopic constants from our second order transformed Hamiltonian in curvilinear coordinates is discussed, and compared to a similar procedure in rectilinear coordinates.

  6. 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

  7. The dynamics of a thermal non-equilibrium anharmonic oscillator

    OpenAIRE

    Nachbagauer, Herbert

    1995-01-01

    We propose an non-standard method to calculate non-equilibrium physical observables. Considering the generic example of an anharmonic quantum oscillator, we take advantage of the fact that the commutator algebra of second order polynomials in creation/annihilation operators closes. We solve the von~Neumann equation for the density-operator exactly in the mean field approximation and study the time evolution of the particle number and the expectation value .

  8. The Transition from Hydrogen Bonding to Ionization in (HCI)n(NH3)n and (HCI)n(H2O)n Clusters: Consequences for Anharmonic Vibrational Spectroscopy

    Science.gov (United States)

    Chaban, Galina M.; Gerber, R. Benny; Janda, Kenneth C.; Kwak, Dochan (Technical Monitor)

    2001-01-01

    Anharmonic vibrational frequencies and intensities are calculated for 1:1 and 2:2 (HCl)(sub n)(NH3)(sub n) and (HCl)(sub n)(H2O)(sub n) complexes, employing the correlation-corrected vibrational self-consistent field method with ab initio potential surfaces at the MP2/TZP computational level. In this method, the anharmonic coupling between all vibrational modes is included, which is found to be important for the systems studied. For the 4:4 (HCl)(sub n)(H2O)(sub n) complex, the vibrational spectra are calculated at the harmonic level, and anharmonic effects are estimated. Just as the (HCl)(sub n)(NH3)(sub n) structure switches from hydrogen-bonded to ionic for n=2, the (HCl)(sub n)(H2O)(sub n) switches to ionic structure for n=4. For (HCl)2(H2O)2, the lowest energy structure corresponds to the hydrogen-bonded form. However, configurations of the ionic form are separated from this minimum by a barrier of less than an O-H stretching quantum. This suggests the possibility of experiments on ionization dynamics using infrared excitation of the hydrogen-bonded form. The strong cooperative effects on the hydrogen bonding, and concomitant transition to ionic bonding, makes an accurate estimate of the large anharmonicity crucial for understanding the infrared spectra of these systems. The anharmonicity is typically of the order of several hundred wave numbers for the proton stretching motions involved in hydrogen or ionic bonding, and can also be quite large for the intramolecular modes. In addition, the large cooperative effects in the 2:2 and higher order (HCl(sub n)(H2O)(sub n) complexes may have interesting implications for solvation of hydrogen halides at ice surfaces.

  9. Anharmonic, dynamic and functional level effects in far-infrared spectroscopy: Phenol derivatives

    Science.gov (United States)

    Bakker, Daniël J.; Ong, Qin; Dey, Arghya; Mahé, Jérôme; Gaigeot, Marie-Pierre; Rijs, Anouk M.

    2017-12-01

    The far-infrared (far-IR) spectra of phenol and four ortho-substituted phenol derivatives, including three deuterated analogs, are presented. These spectra, measured using the free electron laser FELIX, are used to compare the performance of Born-Oppenheimer Molecular Dynamics (BOMD) with several commonly used levels of static density functional theory in the far-IR region. The molecules studied here form intramolecular hydrogen bonds of different strengths (except phenol), display diverse degrees of flexibility, and the OH moieties of the molecules provide large amplitude, anharmonic OH torsional modes. Since several of the molecules contain two OH groups, strong anharmonic couplings can also be present. Moreover, the experimental far-IR spectra of phenol and saligenin show overtones and combination bands as proven by the measurements of their deuterated analogs. All these characteristics of the molecules enable us to test the performance of the applied levels of theory on different complicating factors. Briefly summarized, both the strength of the hydrogen bond and molecular rigidity do not significantly influence the agreement between theory and experiment. All applied theoretical methods have difficulties to consistently predict modes that include the anharmonic OH torsional motion, resulting in overestimated intensities and frequencies. Coupling between two OH functional groups provides an additional challenge for theories, as seen for catechol. The various employed theoretical methods are found to complement each other, showing good results for complex harmonic modes in the case of static B3LYP-D3, while improved results are observed for anharmonic modes, including the OH torsional modes and their couplings, in the case of BOMD. Additionally, BOMD calculates the relative intensities better than the other theories. VPT2 reproduces weak anharmonic modes well, but it overestimates shifts and intensities for strong anharmonic modes.

  10. Semiclassical quantization in Liouville space for vibrational dynamics.

    Science.gov (United States)

    Gruenbaum, Scott M; Loring, Roger F

    2011-05-12

    Semiclassical approximations to quantum mechanics can include quantum coherence effects in dynamical calculations based on classical mechanics. The Herman-Kluk (HK) semiclassical propagator has been demonstrated to reproduce quantum effects in nonlinear vibrational response functions of anharmonic oscillators but does not provide a practical numerical route to calculations for multiple degrees of freedom. In an HK calculation of a response function, quantum coherence effects enter through interference between pairs of classical trajectories. We have previously elucidated the mechanism by which the HK approximation reproduces quantum effects in response functions in the regime of quasiperiodic dynamics. We have applied this understanding to significantly simplify the semiclassical calculation of response functions in this dynamical regime. The phase space difference between trajectories is treated perturbatively in anharmonicity, allowing integration over these differences to be performed analytically and leaving integration over mean trajectories to be performed numerically. This mean-trajectory (MT) approximation has been applied to linear and nonlinear vibrational response functions for isolated and coupled anharmonic motions. Here, we derive an MT approximation for the Liouville space time evolution operator or superoperator that propagates the density operator. This analysis provides a form of the MT approximation that is readily applicable to other dynamical quantities besides response functions and clarifies the connection between semiclassical quantization of propagators for the wave function and for the density operator.

  11. Fermi resonance and strong anharmonic effects in the absorption spectra of the ν-OH ( ν-OD) vibration of solid H- and D-benzoic acid

    Science.gov (United States)

    Yaremko, A. M.; Ratajczak, H.; Barnes, A. J.; Baran, J.; Durlak, P.; Latajka, Z.

    2009-10-01

    The vibrational spectra of polycrystalline benzoic acid (BA) and its deuterated derivative were studied over the wide frequency region 4000-10 cm -1 by IR and Raman methods. A theoretical analysis of the hydrogen bond frequency region and calculations at the B3LYP/6-311++G(2d, 2p) level for the benzoic acid cyclic dimer in the gas phase were made. In order to study the dynamics of proton transfer two formalisms were applied: Car-Parrinello Molecular Dynamics (CPMD) and Path Integrals Molecular Dynamics (PIMD). It was shown that the experimentally observed very broad ν-OH band absorption is the result of complex anharmonic interaction: Fermi resonance between the OH-stretching and bending vibrations and strong interaction of the ν-OH stretching with the low frequency phonons. The theoretical analysis in the framework of such an approach gave a good correlation with experiment. From the CPMD calculations it was confirmed that the O-H⋯O bridge is not rigid, with the O⋯O distance being described by a large amplitude motion. For the benzoic acid dimer we observed stepwise (asynchronous) proton transfer.

  12. Anharmonic bend-stretch coupling in neat liquid water

    NARCIS (Netherlands)

    Lindner, Joerg; Cringus, Dan; Pshenichnikov, Maxim S.; Voehringer, Peter

    2007-01-01

    Femtosecond mid-IR spectroscopy is used to study the vibrational relaxation dynamics in neat liquid water. By exciting the bending vibration and probing the stretching mode, it is possible to reliably determine the bending and librational lifetimes of water. The anharmonic coupling between the

  13. 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.

  14. Direct simulations of anharmonic infrared spectra using quantum mechanical/effective fragment potential molecular dynamics (QM/EFP-MD): methanol in water.

    Science.gov (United States)

    Ghosh, Manik Kumer; Lee, Jooyong; Choi, Cheol Ho; Cho, Minhaeng

    2012-09-13

    One of the most stringent tests for chemical accuracy of a hybrid quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation method would be to directly compare the calculated vibrational spectra with the corresponding experimental results. Here, the applicability of hybrid QM/effective fragment potential (EFP) to the simulations of methanol infrared spectra is investigated in detail. It is demonstrated that the QM/EFP simulations in combination with time correlation function theory yield not only the fundamental transition bands but also the major overtone and combination bands of methanol dissolved in water in both mid- and near-IR regions. This clearly indicates that the QM/EFP-molecular dynamics can be a viable way of obtaining an anharmonic infrared spectrum that provides information on solvatochromic frequency shifts and fluctuations, solute-solvent interaction-induced dephasing, and anharmonic coupling effects on vibrational spectra of aqueous solutions. We anticipate that the computational protocol developed here can be effectively used to simulate both one- and two-dimensional vibrational spectra of biomolecules and chemically reactive systems in condensed phases.

  15. Infrared and Raman Spectroscopy of Eugenol, Isoeugenol, and Methyl Eugenol: Conformational Analysis and Vibrational Assignments from Density Functional Theory Calculations of the Anharmonic Fundamentals.

    Science.gov (United States)

    Chowdhry, Babur Z; Ryall, John P; Dines, Trevor J; Mendham, Andrew P

    2015-11-19

    IR and Raman spectra of eugenol, isoeugenol and methyl eugenol have been obtained in the liquid phase. Vibrational spectroscopic results are discussed in relation to computed structures and spectra of the low energy conformations of these molecules obtained from DFT calculations at the B3LYP/cc-pVTZ level. Although computed differences in vibrational spectra for the different conformers were generally small, close examination, in conjunction with the experimental spectra, enabled conformational analysis of all three molecules. Anharmonic contributions to computed vibrational spectra were obtained from calculations of cubic and quartic force constants at the B3LYP/DZ level. This permitted the determination of the anharmonic fundamentals for comparison with the experimental IR and Raman band positions, leading to an excellent fit between calculated and experimental spectra. Band assignments were obtained in terms of potential energy distributions (ped's).

  16. 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.

  17. 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.

  18. 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

  19. 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.

  20. 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.

  1. Response dynamics of 2-D quantum dots in the presence of time-varying fields: Anharmonicity and pulse shape effects

    Energy Technology Data Exchange (ETDEWEB)

    Ghosh, Manas [Department of Chemistry, Physical Chemistry Section, Visva Bharati University, Santiniketan, Birbhum 731 235, West Bengal (India); Hazra, Ram Kuntal [Department of Physical Chemistry and Centre for Atomic, Molecular and Optical Sciences, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700 032 (India); Bhattacharyya, S.P. [Department of Physical Chemistry and Centre for Atomic, Molecular and Optical Sciences, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700 032 (India)], E-mail: pcspb@mahendra.iacs.res.in

    2008-04-03

    We explore the pattern of time evolution of different observables in a harmonically confined single carrier 2-D quantum dot when an external time-varying electric field is switched on. A static transverse magnetic field is also present. For given strengths of the confining field, cyclotron frequency, intensity and oscillation frequency of the external field, and pulse shape parameters, the system reveals a long time dynamics that leads to a kind of localization in the unperturbed state space. The presence of cubic anharmonicity in the confining field brings in new features in the dynamics. Frequency dependent linear and non-linear response properties of the dot are analyzed.

  2. Femtosecond wavevector overtone spectroscopy of anharmonic lattice dynamics in ferroelectric crystals

    Science.gov (United States)

    Brennan, Ciaran Joseph

    Impulse Stimulated Raman Scattering (ISRS) is a useful technique for characterizing the soft optic modes that are responsible for the polar distortion in ferroelectric crystals. ISRS provides an impulse force to the selected mode at a specific wavevector, and the subsequent oscillations and damping of the mode can be observed. Previous researchers have used this technique to measure the wavevector-dependent frequency and damping of optic phonons and phonon-polaritons in a variety of ferroelectric crystals. The recent development of powerful amplified Ti:sapphire femtosecond lasers opens the possibility that the impulse force applied to the ferroelectric soft mode is so large that the resultant ionic excursions will sample the anharmonic portions of the potential energy surface for the soft mode. This would, in principle, allow the experimental measurement of the potential energy surface by carefully characterizing the anharmonic content of the ISRS signals. This information would give insight into the causal mechanism for the phenomenon of ferroelectricity. Measurements of anharmonic phonon-polaritons in ferroelectric crystals have been performed using Wavevector Overtone Spectroscopy (WOS), a refinement of the impulsive stimulated Raman scattering (ISRS) technique. Numerical simulations suggest that harmonics of the polariton wavevector, rather than harmonics of the polariton frequency, are the key signatures of lattice anharmonicity in a time resolved grating experiment. The predicted signals at the wavevector overtones were observed up to the 5th order in LiTaO3, providing strong evidence of anharmonicity of the phonon-polariton response. Further evidence for anharmonicity comes from ISRS measurements at the fundamental wavevector and measurements of diffraction efficiency. The ISRS data shows non-sinusoidal response with a rich overtone spectrum, while the diffraction efficiency measurements reveal ionic displacements of about 1% of the ferroelectric distortion

  3. Neutron TAS spin-echo - a handle to anharmonic effects in lattice dynamics

    Czech Academy of Sciences Publication Activity Database

    Kulda, Jiří; Farhi, E.; Zeyen, CME.

    2002-01-01

    Roč. 316, - (2002), s. 383-388 ISSN 0921-4526 R&D Projects: GA AV ČR KSK1048102 Keywords : anharmonicity * neutron-echo * three-axis spectrometer Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 0.609, year: 2002

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

    Indian Academy of Sciences (India)

    Administrator

    Dedicated to the memory of the late Professor S K Rangarajan. *For correspondence. Quantum dynamics of vibrational excitations and vibrational charge transfer processes in H. +. + O2 collisions at collision energy 23 eV. †. SAIESWARI AMARAN# and SANJAY KUMAR*. Department of Chemistry, Indian Institute of ...

  5. Dynamics of 2-D one electron quantum dots in periodically fluctuating confinement potential: Influence of size and anharmonicity

    Energy Technology Data Exchange (ETDEWEB)

    Mandal, Parikshit [Department of Chemistry, Physical Chemistry Section, Visva Bharati University, Santiniketan, Birbhum 731 235, West Bengal (India); Ghosh, Manas, E-mail: pcmg77@rediffmail.co [Department of Chemistry, Physical Chemistry Section, Visva Bharati University, Santiniketan, Birbhum 731 235, West Bengal (India)

    2009-11-15

    We explore the dynamics of harmonically confined single electron quantum dots as a function of dot size under periodically fluctuating confinement potential. The system of interest is a 2-D system in the presence of a perpendicular magnetic field. We show that for given strengths of the magnetic field and effective mass, a periodic variation in the strength of the confinement potential could invite interesting features in the dynamics of the system. Also, the pattern of time evolution of eigenstates of the unperturbed system reveals significant size-dependence. The fluctuation in the confinement potential from its initial value is found to modulate the dynamical aspects in a prominent way. The presence of cubic anharmonicity in the confining field brings in new features in the dot dynamics.

  6. 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.

  7. 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.

  8. 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

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

    Indian Academy of Sciences (India)

    Quantum mechanical study of vibrational state-resolved differential cross sections and transition probabilities for both the elastic/inelastic and the charge transfer processes have been carried out in the H+ + O2 collisions at the experimental collision energy of 23 eV. The quantum dynamics has been performed within the ...

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

    Indian Academy of Sciences (India)

    Administrator

    + O2 collisions at the experimental collision energy of 23 eV. The quantum dynamics has been performed within the vibrational close-coupling rotational infinite-order sudden approximation frame- work employing our newly obtained quasi-diabatic potential energy surfaces corresponding to the ground and the first excited ...

  11. Vibrational dynamics of crystalline L-alanine

    Energy Technology Data Exchange (ETDEWEB)

    Bordallo, H.N.; Eckert, J. [Los Alamos National Lab., NM (United States); Barthes, M. [Univ. Montpellier II (France)

    1997-11-01

    The authors report a new, complete vibrational analysis of L-alanine and L-alanine-d{sub 4} which utilizes IINS intensities in addition to frequency information. The use of both isotopomers resulted in a self-consistent force field for and assignment of the molecular vibrations in L-alanine. Some details of the calculation as well as a comparison of calculated and observed IINS spectra are presented. The study clarifies a number of important issues on the vibrational dynamics of this molecule and presents a self-consistent force field for the molecular vibrations in crystalline L-alanine.

  12. Anharmonic model for high-Tc superconductors

    International Nuclear Information System (INIS)

    Plakida, N.M.; Aksenov, V.L.; Drechsler, S.L.

    1987-01-01

    A considerable enhancement of the superconducting transition temperature T c in perovskite oxide compounds is explained in the framework of the anharmonic model for superconductors with structurally unstable lattices. It is shown that anharmonic local excitations with fluctuation amplitudes much greater than harmonic vibrations amplitudes lead to a considerable enhancement of the coupling constant λ. The obtained estimations for T c are in agreement with experimental data for La(Y)BaCuO systems

  13. FEMVib, an ab initio multi-dimensional solver for probing vibrational dynamics in polyatomic molecules and free radicals

    Science.gov (United States)

    Xu, Dong

    Accurate prediction of the vibrational spectra in polyatomic molecules and free radicals depends on obtaining high quality solutions to the vibrational Schrodinger equation. The quantum simple harmonic oscillator provides the traditional first approximation for modeling molecular vibrational states. Rarely does a vibrational analysis extend beyond this first approximation, and harmonic energy levels are routinely used to predict the infrared spectra and other dynamical properties of molecules. However, there are many large-amplitude molecular motions that are extremely anharmonic, including internal torsions about atom-atom single bonds, bending and stretching of weak bonds in van der Waals complexes, and isomerization along relocalization coordinates in free radicals. In these cases, the harmonic treatment provided by electronic structure quantum chemistry packages is completely inadequate. Furthermore, the anharmonicity often includes strong coupling among two or more distinct vibrational coordinates, necessitating a multi-dimensional analysis of the vibrational Schrodinger equation along the coupled coordinates. A novel ab initio solver package, FEMVib, is developed within the finite element method (FEM) framework. A mixed programming paradigm that combines C++, Fortran and Python is employed to take advantage of existing numerical libraries. FEMVib has been rigorously tested to resolve the eigenvalues and wavefunctions of hundreds of vibrational energy states to high accuracy and precision. It may be used to calculate the complete vibrational spectra of triatomic molecules or to approximate larger systems through a "relaxed" model that allows complete coupling of up to three selected vibrational coordinates. FEMVib provides physical chemists with a general, robust and accurate computational tool for molecular vibrational analysis.

  14. 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

  15. Anharmonic contributions in ZnS powder diagrams

    International Nuclear Information System (INIS)

    Boysen, H.; Steger, G.; Hewat, A.W.; Buevoz, J.L.

    1982-01-01

    In ZnS contributions from third order anharmonic thermal vibrations are important at high temperatures being proportional to T 2 . Neutron powder measurements at different temperatures confirm this behavior. The magnitude of the temperature independent anharmonicity parameter is similar to that from a single crystal determination at room temperature

  16. 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...

  17. 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

  18. Effective harmonic oscillator description of anharmonic molecular ...

    Indian Academy of Sciences (India)

    ... a harmonic oscillator eigenfunction with the centroid and width parameter as variational paraeters. It is found that the effective harmonic oscillator approximation provides a description of the anharmonic eigenstates very similar to the vibrational self consistent field results. Coriolis coupling is also included in these studies.

  19. Effective harmonic oscillator description of anharmonic molecular ...

    Indian Academy of Sciences (India)

    Administrator

    function as a harmonic oscillator eigenfunction with the centroid and width parameter as variational para- eters. It is found that the effective harmonic oscillator approximation provides a description of the anharmonic eigenstates very similar to the vibrational self consistent field results. Coriolis coupling is also included in ...

  20. 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 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.

  1. 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.

  2. Electrical anharmonicity and dampings contributions to Cl-H → stretching band in gaseous (CH3)2O…HCl complex: Quantum dynamic study and prediction of the temperature effects

    Science.gov (United States)

    Rekik, Najeh; Alshammari, Majid F.

    2017-06-01

    In a previous work (Rekik et al., 2017), we demonstrated the ability of a simple anharmonic model of the dipole moment function of the X-H stretching band to explain a set of spectroscopic features of hydrogen bonding formation. Within the context of this model, we have shown that the origins of the broadening of the X - H → stretching band is attributed to large terms in the expansion of the autocorrelation functions due to the electrical anharmonicity. However, the question remained as to the ability of this model to treat the more complex situation in which we take into account the relaxation mechanisms that look at the effect of the surroundings and thereby gives rise to signatures of the medium to the X - H → stretching band lineshapes. Thus, in the present study, we investigated this situation by envisaging that the direct relaxation mechanism is due to the coupling between the fluctuating local electric field and the dipole moment of the complex as rationalized by Rosh and Ratner and the indirect damping resulting from the interaction of the X - H → stretch with its environment via the H-bond bridge mode. Theoretical experiments show that mixing of all these effects results in a speard and complicated structure. Using an ensemble of physically sound parameters as input into this approach, we have captured the main features in the experimental Cl - H → band in gaseous (CH3)2O…HCl complex and shown that the direct relaxation entrains a broadening of the spectra and is capable of qualitatively capturing the main features in the experimental spectra and quantitatively capturing the characteristic time scale of the vibrational dynamics of the Cl - H → stretching band. Furthermore, due to the decent agreement obtained between the theoretical and experimental line shapes at 226 K, the evolution of the IR spectra with the varaiation of temperature is proposed. The findings gained herein underscore the utility of combining simultaneously the effects of

  3. Ion-orbital coupling in Car-Parrinello calculations of hydrogen-bond vibrational dynamics: Case study with the NH3-HCl dimer

    Science.gov (United States)

    Ong, S. W.; Lee, B. X. B.; Kang, H. C.

    2011-09-01

    We have performed Car-Parrinello molecular dynamics (CPMD) calculations of the hydrogen-bonded NH3-HCl dimer. Our main aim is to establish how ionic-orbital coupling in CPMD affects the vibrational dynamics in hydrogen-bonded systems by characterizing the dependence of the calculated vibrational frequencies upon the orbital mass in the adiabatic limit of Car-Parrinello calculations. We use the example of the NH3-HCl dimer because of interest in its vibrational spectrum, in particular the magnitude of the frequency shift of the H-Cl stretch due to the anharmonic interactions when the hydrogen bond is formed. We find that an orbital mass of about 100 a.u. or smaller is required in order for the ion-orbital coupling to be linear in orbital mass, and the results for which can be accurately extrapolated to the adiabatic limit of zero orbital mass. We argue that this is general for hydrogen-bonded systems, suggesting that typical orbital mass values used in CPMD are too high to accurately describe vibrational dynamics in hydrogen-bonded systems. Our results also show that the usual application of a scaling factor to the CPMD frequencies to correct for the effects of orbital mass is not valid. For the dynamics of the dimer, we find that the H-Cl stretch and the N-H-Cl bend are significantly coupled, suggesting that it is important to include the latter degree of freedom in quantum dynamical calculations. Results from our calculations with deuterium-substitution show that both these degrees of freedom have significant anharmonic interactions. Our calculated frequency for the H-Cl stretch using the Becke-exchange Lee-Yang-Parr correlation functional compares reasonably well with a previous second-order Møller-Plesset calculation with anharmonic corrections, although it is low compared to the experimental value for the dimer trapped in a neon-matrix.

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

    Science.gov (United States)

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

    2010-04-01

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

  5. 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.

  6. 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.

  7. 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.

  8. 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.)

  9. Dynamic survey of wind turbine vibrations

    Science.gov (United States)

    Chiang, Chih-Hung; Hsu, Keng-Tsang; Cheng, Chia-Chi; Pan, Chieh-Chen; Huang, Chi-Luen; Cheng, Tao-Ming

    2016-04-01

    Six wind turbines were blown to the ground by the wind gust during the attack of Typhoon Soudelor in August 2015. Survey using unmanned aerial vehicle, UAV, found the collapsed wind turbines had been broken at the lower section of the supporting towers. The dynamic behavior of wind turbine systems is thus in need of attention. The vibration of rotor blades and supporting towers of two wind turbine systems have been measured remotely using IBIS, a microwave interferometer. However the frequency of the rotor blade can be analyzed only if the microwave measurements are taken as the wind turbine is parked and secured. Time-frequency analyses such as continuous wavelet transform and reassigned spectrograms are applied to the displacement signals obtained. A frequency of 0.44Hz exists in both turbines B and C at various operating conditions. Possible links between dynamic characteristics and structural integrity of wind turbine -tower systems is discussed.

  10. A comparison of ultrafast vibrational dynamics in liquids, glasses, and proteins

    Science.gov (United States)

    Rector, Kirk Davin

    Some good demonstrations of the powerful scientific uses of the vibrational echo technique are demonstrated in this thesis. The vibrational echo pulse technique, combined with pump probe or transient absorption experiments, probe molecular motions on their time scale allowing scientists to gain insights into the important inter- and intramolecular interactions. The interactions on this time scale ultimately control many classes of chemical reactions and processes. Vibrational echo and pump-probe experiments require ultrafast, tunable infrared laser pulses. Data is presented performed using the Stanford Medical Free Electron Laser and using a Ti:Sapphire based optical parametric amplifier system. Similarities and differences between these two very different experimental systems are discussed. Complete temperature dependent vibrational echo studies are presented on Rh(CO)2acac and W(CO)6 in dibutyl plithalate. The mechanism attributing to the low temperature dephasing of both chromophores is phonon assisted tunneling between two level systems. At high temperatures, thermal activation of the M-C (M=Rh,W) mode, and the resulting change in backbonding, is the dominant source of dephasing. A series of vibrational echo studies of CO at the active site of the proteins myoglobin and hemoglobin are presented. In the protein studies, the dephasing mechanism at low temperature is essentially the same as for the Rh(CO)2acac and W(CO)6. However, myoglobin studies in a variety of solvents indicated that at high temperature, the protein undergoes a transition that enables motions which cause a temperature dependent dephasing different from the power laws or Arrhenius behavior seen in the inorganic systems. Studies of two myoglobin mutants suggests that it is the fluctuating electric fields felt at the heme that cause the dephasing. The use of the vibrational echo technique to measure spectra, rather than dynamics is illustrated theoretically and experimentally. The time evolution

  11. Anharmonic vibrational analysis of s-trans and s-cis conformers of acryloyl fluoride using numerical-analytic Van Vleck operator perturbation theory

    Science.gov (United States)

    Krasnoshchekov, Sergey V.; Craig, Norman C.; Koroleva, Lidiya A.; Stepanov, Nikolay F.

    2018-01-01

    A new gas-phase infrared (IR) spectrum of acryloyl fluoride (ACRF, CH2dbnd CHsbnd CFdbnd O) with a resolution of 0.1 cm- 1 in the range 4000-450 cm- 1 was measured. Theoretical ab initio molecular structures, full quartic potential energy surfaces (PES), and cubic surfaces of dipole moments and polarizability tensor components (electro-optical properties, EOP) of the s-trans and s-cis conformers of the ACRF were calculated by the second-order Møller-Plesset electronic perturbation theory with a correlation consistent Dunning triple-ζ basis set. The numerical-analytic implementation of the second-order operator canonical Van Vleck perturbation theory was employed for predicting anharmonic IR and Raman scattering (RS) spectra of ACRF. To improve the anharmonic predictions, harmonic frequencies were replaced by their counterparts evaluated with the higher-level CCSD(T)/cc-pVTZ model, to form a ;hybrid; PES. The original operator representation of the Hamiltonian is analytically reduced to a quasi-diagonal form, integrated in the harmonic oscillator basis and diagonalized to account for strong resonance couplings. Double canonical transformations of EOP expansions enabled prediction of integral intensities of both fundamental and multi-quanta transitions in IR/RS spectra. Enhanced band shape analysis reinforced the assignments. A thorough interpretation of the new IR experimental spectra and existing matrix-isolation literature data for the mixture of two conformers of ACRF was accomplished, and a number of assignments clarified.

  12. 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)

  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. Dynamic structure factor of vibrating fractals.

    Science.gov (United States)

    Reuveni, Shlomi; Klafter, Joseph; Granek, Rony

    2012-02-10

    Motivated by novel experimental work and the lack of an adequate theory, we study the dynamic structure factor S(k,t) of large vibrating fractal networks at large wave numbers k. We show that the decay of S(k,t) is dominated by the spatially averaged mean square displacement of a network node, which evolves subdiffusively in time, ((u[over →](i)(t)-u[over →](i)(0))(2))∼t(ν), where ν depends on the spectral dimension d(s) and fractal dimension d(f). As a result, S(k,t) decays as a stretched exponential S(k,t)≈S(k)e(-(Γ(k)t)(ν)) with Γ(k)∼k(2/ν). Applications to a variety of fractal-like systems are elucidated.

  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. Quartic Anharmonicity of Rattlers and Its Effect on Lattice Thermal Conductivity of Clathrates from First Principles

    Science.gov (United States)

    Tadano, Terumasa; Tsuneyuki, Shinji

    2018-03-01

    We investigate the role of the quartic anharmonicity in the lattice dynamics and thermal transport of the type-I clathrate Ba8 Ga16 Ge30 based on ab initio self-consistent phonon calculations. We show that the strong quartic anharmonicity of rattling guest atoms causes the hardening of vibrational frequencies of low-lying optical modes and thereby affects calculated lattice thermal conductivities κL significantly, resulting in an improved agreement with experimental results including the deviation from κL∝T-1 at high temperature. Moreover, our static simulations with various different cell volumes shows a transition from crystal-like to glasslike κL around 20 K. Our analyses suggest that the resonance dip of κL observed in clathrates with large guest free spaces is attributed mainly to the strong three-phonon scattering of acoustic modes along with the presence of higher-frequency dispersive optical modes.

  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. 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

  20. Low-frequency vibration control of floating slab tracks using dynamic vibration absorbers

    Science.gov (United States)

    Zhu, Shengyang; Yang, Jizhong; Yan, Hua; Zhang, Longqing; Cai, Chengbiao

    2015-09-01

    This study aims to effectively and robustly suppress the low-frequency vibrations of floating slab tracks (FSTs) using dynamic vibration absorbers (DVAs). First, the optimal locations where the DVAs are attached are determined by modal analysis with a finite element model of the FST. Further, by identifying the equivalent mass of the concerned modes, the optimal stiffness and damping coefficient of each DVA are obtained to minimise the resonant vibration amplitudes based on fixed-point theory. Finally, a three-dimensional coupled dynamic model of a metro vehicle and the FST with the DVAs is developed based on the nonlinear Hertzian contact theory and the modified Kalker linear creep theory. The track irregularities are included and generated by means of a time-frequency transformation technique. The effect of the DVAs on the vibration absorption of the FST subjected to the vehicle dynamic loads is evaluated with the help of the insertion loss in one-third octave frequency bands. The sensitivities of the mass ratio of DVAs and the damping ratio of steel-springs under the floating slab are discussed as well, which provided engineers with the DVA's adjustable room for vibration mitigation. The numerical results show that the proposed DVAs could effectively suppress low-frequency vibrations of the FST when tuned correctly and attached properly. The insertion loss due to the attachment of DVAs increases as the mass ratio increases, whereas it decreases with the increase in the damping ratio of steel-springs.

  1. 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.

  2. The molecular dynamic study of anharmonic effects at Cu(111) and Ag(111) surfaces in the presence of Cu- and Ag-trimer island

    International Nuclear Information System (INIS)

    Shah, Zulfiqar Ali; Hayat, Sardar Sikandar; Rehman, Z.; Bouafia, Farida

    2014-01-01

    The molecular dynamics (MD) technique based on semi-empirical potentials, is used to carry out the diffusion of Cu- and Ag-trimer on Cu- and Ag(111) surface at 300, 500 and 700 K temperatures. The constant energy MD simulation elaborates the anharmonic effects at the surface such as fissures, dislocations and vacancy creation, in the presence of island. The fissures and dislocations formed are in the range of 1.5–4 Å and 1–7 Å, respectively, from the island's position. The Cu and Ag islands both diffuse easily on Cu(111) surface, manipulate that the trend of diffusion is faster on Cu surface as compared to Ag surface. The process of breaking and opening of the island has also been observed. Moreover, a surface atom popped-up at 700 K by creating a vacancy near the Cu island on Ag surface. The rate of diffusion increases with the increase in temperature, both for homo- and hetero-cases.

  3. 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.

  4. Fluid dynamics and vibration of tube banks in fluid flow

    International Nuclear Information System (INIS)

    Zukauskas, A.; Ulinskas, R.; Katinas, V.

    1988-01-01

    This work presents results derived in fluid dynamics, hydraulic drag and flow-induced vibrations within transverse and yawed tube banks. The studies encompass banks of smooth, rough and finned tubes at Reynolds numbers from 1 to 2x10/sup 6/. Highlighted in the text are fluid dynamic parameters of tube banks measured at inter-tube spaces and tube surfaces

  5. 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...

  6. Hydrogen bond dynamics and vibrational spectral diffusion in ...

    Indian Academy of Sciences (India)

    Abstract. We present an ab initio molecular dynamics study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous solution of acetone at room temperature. It is found that the frequencies of OD bonds in the acetone hydration shell have a higher stretch frequency than those in the bulk water. Also, on ...

  7. Vibrational dynamics of solid poly(ethylene oxide)

    OpenAIRE

    Krishnan, M.; Balasubramanian, S.

    2003-01-01

    Molecular dynamics (MD) simulations of crystalline poly(ethylene oxide) (PEO) have been carried out in order to study its vibrational properties. The vibrational density of states has been calculated using a normal mode analysis (NMA) and also through the velocity autocorrelation function of the atoms. Results agree well with experimental spectroscopic data. System size effects in the crystalline state, studied through a comparison between results for 16 unit cells and that for one unit cell ...

  8. 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.

  9. 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.

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

    DEFF Research Database (Denmark)

    Brandt, A.

    2013-01-01

    Vibration analysis is a subject where students often find it hard to comprehend the fundamental theory. The fact that we have, in general, almost no intuition for dynamic phenomena, means that students need to explore various dynamic phenomena in order to grasp the subject. For this reason......, 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......). In this paper, an overview of the functionality is given and recommended use in teaching is discussed. It is also shown how the toolbox can be used for general vibration analysis using data from multichannel measurements. Finally, some laboratory exercises for structural dynamics teaching are discussed...

  11. A smart dynamic vibration absorber for suppressing the vibration of a string supported by flexible beams

    Science.gov (United States)

    Nambu, Yohsuke; Yamamoto, Shota; Chiba, Masakatsu

    2014-02-01

    This study aims to effectively and robustly suppress the vibration of tension-stabilized structures (TSSs) using a smart dynamic vibration absorber (DVA). In recent years, a strong need has emerged for high-precision and high-functionality space structural systems for realizing advanced space missions. TSSs have attracted attention in this regard as large yet lightweight structural systems with high storage efficiency. A fundamental issue in the application of TSSs is vibration control of strings, of which TSSs are predominantly composed. In particular, the suppression of microvibrations is difficult because the deformation is almost perpendicular to the direction of vibration. A DVA is an effective device for suppressing microvibrations. However, the damping performance is sensitive to changes in dynamic properties. Furthermore, aging degradation and temperature dependence negatively affect DVA performance. This study aimed to develop a smart, active DVA with self-sensing actuation to improve robustness. A small cantilever with a piezoelectric transducer was utilized as a smart DVA. Numerical simulations and experiments showed that a passive DVA and the smart DVA suppressed vibrations but that the smart DVA showed improved effectiveness and robustness.

  12. Vibrational frequencies in Car-Parrinello molecular dynamics.

    Science.gov (United States)

    Ong, Sheau Wei; Tok, Eng Soon; Kang, Hway Chuan

    2010-12-07

    Car-Parrinello molecular dynamics (CPMD) are widely used to investigate the dynamical properties of molecular systems. An important issue in such applications is the dependence of dynamical quantities such as molecular vibrational frequencies upon the fictitious orbital mass μ. Although it is known that the correct Born-Oppenheimer dynamics are recovered at zero μ, it is not clear how these dynamical quantities are to be rigorously extracted from CPMD calculations. Our work addresses this issue for vibrational frequencies. We show that when the system is sufficiently close to the ground state the calculated ionic vibrational frequencies are ω(M) = ω(0M)[1 -C(μ/M)] for small μ/M, where ω(0M) is the Born-Oppenheimer ionic frequency, M the ionic mass, and C a constant that depends upon the ion-orbital coupling force constants. Our analysis also provides a quantitative understanding of the orbital oscillation amplitudes, leading to a relationship between the adiabaticity of a system and the ion-orbital coupling constants. In particular, we show that there is a significant systematic dependence of calculated vibrational frequencies upon how close the CPMD trajectory is to the Born-Oppenheimer surface. We verify our analytical results with numerical simulations for N(2), Sn(2), and H/Si(100)-(2×1).

  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. Finite Element Vibration and Dynamic Response Analysis of Engineering Structures

    Directory of Open Access Journals (Sweden)

    Jaroslav Mackerle

    2000-01-01

    Full Text Available This bibliography lists references to papers, conference proceedings, and theses/dissertations dealing with finite element vibration and dynamic response analysis of engineering structures that were published from 1994 to 1998. It contains 539 citations. The following types of structures are included: basic structural systems; ground structures; ocean and coastal structures; mobile structures; and containment structures.

  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. Measurement of Dynamic Viscoelasticity of Full-Size Wood Composite Panels Using a Vibration Testing Method

    Science.gov (United States)

    Cheng Guan; Houjiang Zhang; John F. Hunt; Lujing Zhou; Dan Feng

    2016-01-01

    The dynamic viscoelasticity of full-size wood composite panels (WCPs) under the free-free vibrational state were determined by a vibration testing method. Vibration detection tests were performed on 194 pieces of three types of full-size WCPs (particleboard, medium density fiberboard, and plywood (PW)). The dynamic viscoelasticity from smaller specimens cut from the...

  2. 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

  3. The Shock and Vibration Bulletin. Part 3. Structural Dynamics, Machinery Dynamics and Vibration Problems

    Science.gov (United States)

    1984-06-01

    and H. B. Lin, Chinese Academy of Space Technology, Beijing, China * - Blast and Ground Shock ASSESSMENT OF SEISMIC SURVIVABILITYR. E. McClellan, The...Vibration Naval Weapon Center, Implementation and Use Information Center, China Lake, CA Washington, DC Thursday, Blast/Ground Mr. William Flathau, Mr...Eelicopter Society. Vol. 26. No. 2, April 1963. pp. 30-36. 3. Pestel . Z.c. * and JAckie. P.R.. Matrix Methods in Elastomechanicf. Mcorew will. 196?. 4

  4. Vibrational dynamics of the host framework in Sn clathrates

    Science.gov (United States)

    Leu, Bogdan M.; Sturza, Mihai; Hu, Michael Y.; Gosztola, David; Baran, Volodymyr; Fässler, Thomas F.; Alp, E. Ercan

    2014-09-01

    We use nuclear resonance inelastic x-ray scattering (NRIXS), a relatively new, synchrotron-based, isotope-specific technique in combination with a more traditional one, Raman spectroscopy, to probe the vibrational dynamics of the host frameworks in two Zintl clathrates: K8Zn4Sn42 (KZS) and Ba8Ga16Sn30 (BGS). From the normalized Sn vibrational density of states obtained from NRIXS, we calculate the stiffness, a mean force constant of the Sn environment, the resilience, a compact way of expressing the temperature dependence of the Sn mean square displacement, and several thermodynamic properties. The stiffness and the resilience are approximately 7% lower in KZS, reflecting its larger unit cell compared to BGS. We emphasize the complementariness between NRIXS and Raman spectroscopy and establish a series of benchmarks for a more quantitative evaluation of the Raman spectra for the numerous clathrates that are still not suitable for NRIXS studies.

  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. Diffusion mobility of the hydrogen atom with allowance for the anharmonic attenuation of migrating atom state

    Energy Technology Data Exchange (ETDEWEB)

    Kashlev, Y.A., E-mail: yakashlev@yandex.ru

    2017-04-15

    Evolution of vibration relaxation of hydrogen atoms in metals with the close-packed lattice at high and medium temperatures is investigated based on non-equilibrium statistical thermodynamics, in that number on using the retarded two-time Green function method. In accordance with main kinetic equation – the generalized Fokker- Plank- Kolmogorov equation, anharmonism of hydrogen atoms vibration in potential wells does not make any contribution to collision effects. It influences the relaxation processes at the expense of interference of fourth order anharmonism with single-phonon scattering on impurity hydrogen atoms. Therefore, the total relaxation time of vibration energy of system metal-hydrogen is written as a product of two factors: relaxation time of system in harmonic approximation and dimensionless anharmonic attenuation of quantum hydrogen state.

  7. Vibration and Dynamic Response Control of Nonuniform Composite Rotating Blades

    Directory of Open Access Journals (Sweden)

    2006-01-01

    Full Text Available This paper addresses the free vibration, dynamic response, and the active control of composite rotating pretwisted blades modeled as nonuniform thin-walled beams, fixed at the hub at a setting angle, and incorporating piezoelectrically induced damping capabilities. In this sense, a distributed piezoelectric actuator system activated through the application of an out-of-phase electrical current is used to suppress the dynamic response of the rotating beam subjected to a Heaviside pulse. The blade model incorporates nonclassical effects such as transverse shear, secondary warping, and rotary inertias, and includes the centrifugal and Coriolis force fields. A velocity feedback control law relating the piezoelectrically induced bending moment at the beam tip with appropriately selected kinematical response quantities is used, and the beneficial effects of its implementation upon the closed loop eigenvibration and dynamic characteristics of the blade are highlighted.

  8. Sound transmission of sandwich beams with the dynamic vibration absorbers

    Directory of Open Access Journals (Sweden)

    Bohdan Diveyev

    2015-07-01

    Full Text Available This study aims to predict the sound transmission properties of composite layered beams structures with the system of dynamic vibration absorbers (DVA’s. The effective stiffness constants of equivalent to lamina Timoshenko beam and their damping properties have been determined by using a procedure based on multi-level numerical schemes and eigen-frequencies comparison. The strategy of an anisotropic beam to the Timoshenko beam seem to be such: the raw of models can be applied at different vibration or static conditions of the plate by a suitable analytical ore approximation method, research of sensitiveness in relation to the parameters of fixing and material anisotropy, numerical experiments on identification of elastic modules, practical module identification by exploring different schemes of experimental setup and, finally, posterior analysis of identification quality. The combined method of identification was proposed on the basis of the simultaneous use of information on a homogeneous beam and beam with an internal layer, with identical mechanical properties to the homogeneous beam. Numerical evaluations obtained for the vibration of the equivalent Timoshenko beam have been used to determine the sound transmission properties of laminated composite beams with the system of DVA’s. The optimization of beams-DVA’s system sound absorption properties is performed in the low frequency range.

  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. Investigation of vibration spectrum ferroelectric semiconductor SbSBr nanowire

    International Nuclear Information System (INIS)

    Audzijonis, A.; Zigas, L.; Kvedaravicius, A.; Sereika, R.; Zaltauskas, R.; Cerskus, A

    2010-01-01

    The temperature dependence of vibration spectra of one SbSBr chain (nanowire) in the direction of the c(z)-axis has been calculated in quasiharmonic approximation by diagonalization of dynamical matrix. The vibrational frequencies in the direction of c(z)-axis have been derived by fitting of the experimental low-frequency ω s 2 of soft infrared (IR) mode of bulk-size SbSBr with the theoretical quasiharmonic low-frequency ω 2 of SbSBr nanowires. In this work the nature of anharmonism and temperature dependence of force constants between atoms in SbSBr crystal along c(z)-axis have been discussed. The anharmonism of all soft (at BZ k=0) modes has been created by the interaction between phonons.

  11. 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

  12. Robust non-fragile dynamic vibration absorbers with uncertain factors

    Science.gov (United States)

    Zhang, Hui; Shi, Yang; Saadat Mehr, Aryan

    2011-02-01

    In this paper, the design problem for non-fragile dynamic vibration absorbers (DVAs) is investigated. Due to the imprecision of the manufacturing process or the variation during the operation, uncertainty in the parameters of the DVA is unavoidable. The uncertainty may degrade the performance of the designed DVA or even deteriorate the system. Hence, it is practically demanding to propose a design method for a non-fragile DVA, i.e., when the parameters of the DVA vary in an admissible range, an expected vibration suppression level should be guaranteed. The uncertainty of the DVA is feasibly assumed to be norm-bounded. Then, the design problem for the DVA is converted into a static output feedback (SOF) control problem. Sufficient condition for the existence of the non-fragile DVA with a prescribed H∞ level is derived by using a bilinear matrix inequality (BMI). An iterative linear matrix inequality (ILMI) method is employed to solve the BMI condition. Finally, a design example is given to show the effectiveness of the proposed approach.

  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. Low-energy vibrational dynamics of cesium borate glasses.

    Science.gov (United States)

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

    2012-06-07

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

  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. Near IR overtone spectral investigations of cyclohexanol using local mode model--evidence for variation of anharmonicity with concentration due to hydrogen bonding.

    Science.gov (United States)

    John, Usha; Nair, K P R

    2005-09-01

    The near infrared vibrational overtone absorption spectrum of liquid phase cyclohexanol in carbon tetrachloride in different concentrations are examined in the region Deltav=2, 3 and 4. The free and bonded OH local mode mechanical frequency values and anharmonicity values obtained from fitting the overtones are analysed. The observation supports the conclusions drawn from earlier experimental studies on anharmonicity variation of OH-stretching vibrations of alcohols due to intermolecular hydrogen bonding. Our observation is also in agreement with the ab initio calculations on water dimer and trimer. Mechanical anharmonicity of bonded OH-stretching bands tends to increase as a consequence of strong hydrogen bonding at higher concentrations.

  19. 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.

  20. The dynamic reaction of containment structures (Sarcophagus) to seismic waves and vibrations

    International Nuclear Information System (INIS)

    Nemchinov Marenkov, U.I.

    1995-01-01

    This work deals with the dynamic reaction of containment structures (sarcophagus) to seismic waves and vibrations. It shows the results of experimental vibration measurements of the turbogenerators. It gives an analysis of the level of seismic and vibration effects on the load bearing structures of the sarcophagus and it puts forward recommendations relating to a permissible operating level for any vibroactive machinery which may be used during the reconstruction and transformation of the structure. (O.L.). 6 refs., 3 figs., 2 tabs

  1. Signatures of vibronic coupling in two-dimensional electronic-vibrational and vibrational-electronic spectroscopies

    Science.gov (United States)

    Gaynor, James D.; Khalil, Munira

    2017-09-01

    Two-Dimensional Electronic-Vibrational (2D EV) spectroscopy and Two-Dimensional Vibrational-Electronic (2D VE) spectroscopy are new coherent four-wave mixing spectroscopies that utilize both electronically resonant and vibrationally resonant field-matter interactions to elucidate couplings between electronic and vibrational degrees of freedom. A system Hamiltonian is developed here to lay a foundation for interpreting the 2D EV and 2D VE signals that arise from a vibronically coupled molecular system in the condensed phase. A molecular system consisting of one anharmonic vibration and two electronic states is modeled. Equilibrium displacement of the vibrational coordinate and vibrational frequency shifts upon excitation to the first electronic excited state are included in our Hamiltonian through linear and quadratic vibronic coupling terms. We explicitly consider the nuclear dependence of the electronic transition dipole moment and demonstrate that these spectroscopies are sensitive to non-Condon effects. A series of simulations of 2D EV and 2D VE spectra obtained by varying parameters of the system, system-bath, and interaction Hamiltonians demonstrate that one of the following conditions must be met to observe signals: (1) non-zero linear and/or quadratic vibronic coupling in the electronic excited state, (2) vibrational-coordinate dependence of the electronic transition dipole moment, or (3) electronic-state-dependent vibrational dephasing dynamics. We explore how these vibronic interactions are manifested in the positions, amplitudes, and line shapes of the peaks in 2D EV and 2D VE spectroscopies.

  2. 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.

  3. Role of vibrational dynamics in resonant positron annihilation on molecules.

    Science.gov (United States)

    Jones, A C L; Danielson, J R; Natisin, M R; Surko, C M

    2013-05-31

    Vibrational Feshbach resonances are dominant features of positron annihilation for incident positron energies in the range of the molecular vibrations. Studies in relatively small molecules are described that elucidate the role of intramolecular vibrational energy redistribution into near-resonant multimode states, and the subsequent coupling of these modes to the positron continuum, in suppressing or enhancing these resonances. The implications for annihilation in other molecular species, and the necessary ingredients of a more complete theory of resonant positron annihilation, are discussed.

  4. 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…

  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. 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.

  7. Quantum coherent control of the vibrational dynamics of a ...

    Indian Academy of Sciences (India)

    2014-02-12

    Feb 12, 2014 ... Abstract. We simulate adaptive feedback control to coherently shape a femtosecond infrared laser ... The objective was to show that an arbitrarily chosen upper vibrational level, in the ground electronic state ... 2. Theory. A model was developed to describe the kinetics of a single vibrational mode of a poly-.

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

    Science.gov (United States)

    1980-09-01

    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...state transmitted and/oT reflected sound pressure for a coated, submerged flat plate, subject to a train of normally incident harmonic waves...simply make the length of the train of waves as long as you please. It is in 3i07 Main, I, G , Vibrations and Waves in the low frequency problems

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

    Czech Academy of Sciences Publication Activity Database

    Fischer, Ondřej

    2007-01-01

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

  10. Ultrafast Dynamics of Vibration-Cavity Polariton Modes

    Science.gov (United States)

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

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

  11. LOCALISED MUSCLE TISSUE OXYGENATION DURING DYNAMIC EXERCISE WITH WHOLE BODY VIBRATION

    Directory of Open Access Journals (Sweden)

    Daniel Robbins

    2012-06-01

    Full Text Available Despite increasing use of whole body vibration during exercise an understanding of the exact role of vibration and the supporting physiological mechanisms is still limited. An important aspect of exercise analysis is the utilisation of oxygen, however, there have been limited studies considering tissue oxygenation parameters, particularly during dynamic whole body vibration (WBV exercise. The aim of this study was to determine the effect of adding WBV during heel raise exercises and assessing changes in tissue oxygenation parameters of the lateral gastrocnemius using Near Infra Red Spectroscopy (NIRS. Twenty healthy subjects completed ten alternating sets of 15 heel raises (vibration vs. no vibration. Synchronous oxygenation and motion data were captured prior to exercise to determine baseline levels, for the duration of the exercise and 20 sec post exercise for the recovery period. Both vibration and no vibration conditions elicited a characteristic increase in deoxyhaemoglobin and decreases in oxyhaemoglobin, total haemoglobin, tissue oxygenation index and normalised tissue haemoglobin index which are indicative of local tissue hypoxia. However, the addition of vibration elicited significantly lower (p < 0. 001 depletions in oxyhaemoglobin, total haemoglobin, normalised tissue haemoglobin index but no significant differences in deoxyhaemoglobin. These findings suggest that addition of vibration to exercise does not increase the cost of the exercise for the lateral gastrocnemius muscle, but does decrease the reduction in local muscle oxygenation parameters, potentially resulting from increased blood flow to the calf or a vasospastic response in the feet. However, further studies are needed to establish the mechanisms underlying these findings

  12. 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°) (pstatic 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.

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. On-the-fly ab initio semiclassical dynamics for computing vibrationally resolved electronic spectra

    Science.gov (United States)

    Vanicek, Jiri; Wehrle, Marius; Sulc, Miroslav; Oberli, Solene; Laboratory of Theoretical Physical Chemistry Team

    We combine the thawed Gaussian approximation (TGA) with an on-the-fly ab initio (OTF-AI) scheme to calculate the vibrationally resolved emission spectra of oligothiophenes with up to five rings as well as absorption and photoelectron spectra of ammonia. The efficiency of the OTF-AI-TGA permits treating all vibrational degrees of freedom on an equal footing even in pentathiophene with 105 vibrational degrees of freedom, thus obviating the need for the global harmonic approximation, popular for large systems. Besides reproducing almost perfectly the experimental emission spectra, in order to provide a deeper insight into the associated physical and chemical processes, we also develop a novel systematic approach to assess the importance and coupling between individual vibrational degrees of freedom during the dynamics. This allows us to explain how the vibrational line shapes of the oligothiophenes change with increasing number of rings. Swiss National Science Foundation Grant No. 200020 150098.

  18. 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.

  19. Anharmonicity effects in the frictionlike mode of graphite

    Science.gov (United States)

    Menéndez, C.; Lobato, A.; Abbasi-Pérez, D.; Fernández-Núñez, J.; Baonza, V. G.; Recio, J. M.

    2016-04-01

    Graphite is a prototypical solid lubricant demanding a thorough understanding of its low-friction behavior. The E2 g(1) Raman active vibrational mode of graphite is associated with the rigid-layer relative movement of its graphene sheets. Thus, this mode can provide a good means of exploring the low resistance of graphene layers to slip with respect to each other. To take advantage of this fact, the anharmonicity of the E2 g(1) mode has to be carefully characterized and evaluated since the atomic arrangement of carbon atoms in the ambient condition ABA stacking of graphite evidences potential asymmetry. The calculated one-dimensional energetic profile of the E2 g(1) mode reveals this local anisotropy around the energy minima and can be microscopically interpreted in terms of electron density interactions. Morse-type potentials accurately fit the energetic profiles at different interlayer separations, and provide simple analytical expressions for evaluating harmonic and anharmonic contributions to the Γ -point E2 g(1) frequency ωE2g(1 ) under a perturbative algebraic treatment. We quantify how the anharmonic contribution increases with the available energy (E ) at zero pressure, and how this contribution decreases as hydrostatic pressure (p ) or uniaxial stress is applied for a given available energy. The calculated ωE2g(1 )-p and ωE2g(1 )-E trends indicate an increasing (decreasing) of frictional forces in graphite with pressure (temperature). Our conclusions are supported by the good agreement of the calculated frequencies with existing Raman experiments under hydrostatic pressure conditions.

  20. Study on Dynamics of Polygonal Wear of Automotive Tire Caused by Self-Excited Vibration

    Directory of Open Access Journals (Sweden)

    Shuguang Zuo

    2014-01-01

    Full Text Available Considering the underlying reason of tire polygonal wear, a unified mechanical tire model is developed to analyze the different vibration properties between the driving wheel and follower wheel. And the LuGre dynamic friction model is applied to determine the frictional forces between the wheel with a slip angel and the road. Through the stability analysis with Lyapunov theory, it is found that tread self-excited vibration is periodic oscillation caused by Hopf bifurcation. The analysis of the lateral vibration of driving wheel shows that the tread vibration system loses its stability and self-excited vibration occurs when the wheel is rolling at a high speed, is over-loaded, is having a large toe-in angle, or is under a low tire pressure. On this basis, the dynamic behaviors of the driving and follower wheels are distinguished with different slip rates by the numerical simulation. Compared with the dynamic behaviors of the follower wheel under the same condition, the self-excited vibration occurs on the driving wheel with more limited parameter scope, lower oscillation energy, and lower occurrence, which explains why the polygonal wear is less likely to occur on the driving wheel.

  1. 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.

  2. 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)

  3. Final Report: Vibrational Dynamics in Photoinduced Electron Transfer

    Energy Technology Data Exchange (ETDEWEB)

    Kenneth G. Spears

    2006-04-19

    The objective of this grant was to understand how molecular vibrational states (geometry distortions) are involved in photoinduced electron transfer rates of molecules. This subject is an important component of understanding how molecular absorbers of light convert that energy into charge separation. This is important because the absorption usually excites molecular vibrations in a new electronic state prior to electron transfer to other molecules or semiconductor nanoparticles, as in some types of solar cells. The speeds of charge separation and charge recombination are key parameters that require experiments such as those in this work to test the rules governing electron transfer rates. Major progress was made on this goal. Some of the molecular structures selected for developing experimental data were bimolecular charge transfer complexes that contained metals of cobalt or vanadium. The experiments used the absorption of an ultrafast pulse of light to directly separate charges onto the two different molecular parts of the complex. The charge recombination then proceeds naturally, and one goal was to measure the speed of this recombination for different types of molecular vibrations. We used picosecond and femtosecond duration pulses with tunable colors at infrared wavelengths to directly observe vibrational states and their different rates of charge recombination (also called electron transfer). We discovered that different contact geometries in the complexes had very different electron transfer rates, and that one geometry had a significant dependence on the amount of vibration in the complex. This is the first and only measurement of such rates, and it allowed us to confirm our interpretation with a number of molecular models and test the sensitivity of electron transfer to vibrational states. This led us to develop a general theory, where we point out how molecular distortions can change the electron transfer rates to be much faster than prior theories

  4. Optimization study of dynamic vibration absorbers parameters and distribution for its application on railway tunnels for the reduction of railway-induced vibration

    OpenAIRE

    Cubría Radío, Víctor

    2015-01-01

    The objective of this project is to develop an algorithm able to obtain the optimal distribution of Dynamic Vibration Absorbers (DVAs) in underground railway infrastructures for reduction of railway-induced vibrations. The scope of the project is limited to the application of DVAs on the tunnel's walls. The Green's functions of the superstructure/tunnel/ground/building system and the dynamic response of the train will be input parameters of the algorithm and they will be provided by the resea...

  5. FPGA-based fused smart sensor for dynamic and vibration parameter extraction in industrial robot links.

    Science.gov (United States)

    Rodriguez-Donate, Carlos; Morales-Velazquez, Luis; Osornio-Rios, Roque Alfredo; Herrera-Ruiz, Gilberto; de Jesus Romero-Troncoso, Rene

    2010-01-01

    Intelligent robotics demands the integration of smart sensors that allow the controller to efficiently measure physical quantities. Industrial manipulator robots require a constant monitoring of several parameters such as motion dynamics, inclination, and vibration. This work presents a novel smart sensor to estimate motion dynamics, inclination, and vibration parameters on industrial manipulator robot links based on two primary sensors: an encoder and a triaxial accelerometer. The proposed smart sensor implements a new methodology based on an oversampling technique, averaging decimation filters, FIR filters, finite differences and linear interpolation to estimate the interest parameters, which are computed online utilizing digital hardware signal processing based on field programmable gate arrays (FPGA).

  6. FPGA-Based Fused Smart Sensor for Dynamic and Vibration Parameter Extraction in Industrial Robot Links

    Directory of Open Access Journals (Sweden)

    Rene de Jesus Romero-Troncoso

    2010-04-01

    Full Text Available Intelligent robotics demands the integration of smart sensors that allow the controller to efficiently measure physical quantities. Industrial manipulator robots require a constant monitoring of several parameters such as motion dynamics, inclination, and vibration. This work presents a novel smart sensor to estimate motion dynamics, inclination, and vibration parameters on industrial manipulator robot links based on two primary sensors: an encoder and a triaxial accelerometer. The proposed smart sensor implements a new methodology based on an oversampling technique, averaging decimation filters, FIR filters, finite differences and linear interpolation to estimate the interest parameters, which are computed online utilizing digital hardware signal processing based on field programmable gate arrays (FPGA.

  7. FPGA-Based Fused Smart Sensor for Dynamic and Vibration Parameter Extraction in Industrial Robot Links

    Science.gov (United States)

    Rodriguez-Donate, Carlos; Morales-Velazquez, Luis; Osornio-Rios, Roque Alfredo; Herrera-Ruiz, Gilberto; de Jesus Romero-Troncoso, Rene

    2010-01-01

    Intelligent robotics demands the integration of smart sensors that allow the controller to efficiently measure physical quantities. Industrial manipulator robots require a constant monitoring of several parameters such as motion dynamics, inclination, and vibration. This work presents a novel smart sensor to estimate motion dynamics, inclination, and vibration parameters on industrial manipulator robot links based on two primary sensors: an encoder and a triaxial accelerometer. The proposed smart sensor implements a new methodology based on an oversampling technique, averaging decimation filters, FIR filters, finite differences and linear interpolation to estimate the interest parameters, which are computed online utilizing digital hardware signal processing based on field programmable gate arrays (FPGA). PMID:22319345

  8. 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.

  9. 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.

  10. 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 estradi...

  11. A Stepwise Optimal Design of a Dynamic Vibration Absorber with Tunable Resonant Frequency

    Directory of Open Access Journals (Sweden)

    Jiejian DI

    2014-08-01

    Full Text Available A new kind of dynamic vibration absorber (DVA with tunable resonant frequency is presented. The kinematics differential equation about it is built and the stepwise optimization is performed. Firstly, four main system parameters involving the ratios of mass m, natural frequency f, vibration frequency g and damping z are solved by small-step-search method to obtain optimal steady state amplitude. Secondly, the sizing optimization of the dynamic vibration absorber is proceeded to search an optimal damping effect based on the optimal parameters (g, m, z, f. And such the damping effect is simulated in a flat structure, and the results show that the working frequency band and damping effect of the DVA after optimization won 20 % of the effect of ascension compared with that before optimization.

  12. Nonlinear dynamic response and active vibration control for piezoelectric functionally graded plate

    Science.gov (United States)

    Yiqi, Mao; Yiming, Fu

    2010-05-01

    The nonlinear dynamic response and active vibration control of the piezoelectric functionally graded plate are analyzed in this paper. Based on higher-order shear plate theory and elastic piezoelectric theory, the nonlinear geometric and constitutive relations of the piezoelectric functionally graded plate are established, and then the nonlinear motion equations of the piezoelectric functionally graded plate are obtained through Hamilton's variational principle. The nonlinear active vibration control of the structure is carried out with adoption of the negative velocity feedback control algorithm. By applying finite difference method, the whole problem is solved by using iterative method synthetically. In numerical examples, the effects of mechanical load, electric load, the volume fraction and the geometric parameters on the dynamic response and vibration control of the piezoelectric FGM plate are investigated.

  13. 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.

  14. 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

  15. Effect of dynamic visco-elasticity on vertical and torsional vibrations ...

    Indian Academy of Sciences (India)

    Springer Verlag Heidelberg #4 2048 1996 Dec 15 10:16:45

    Suffixes ω,T relate the values of complex moduli to a given frequency ω and temperature. T . In the present problem, they will be omitted. δ is the damping parameter. The concept of complex moduli allows solution of the problems of dynamic visco-elasticity for stationary vibrations. Here we shall consider three different ...

  16. 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

  17. Dynamic characteristics of vibration isolation platforms considering the joints of the struts

    Science.gov (United States)

    Zhang, Jingrui; Guo, Zixi; Zhang, Yao

    2016-09-01

    This paper discusses the dynamic characteristics of the impacts and corresponding frictions generated by the clearances of joints of vibration isolation platforms for control moment gyroscopes (CMGs) on spacecraft. A contact force model is applied using a nonlinear contact force model, and the frictions in the joints are considered in the dynamic analysis. First, the dynamic characteristics of a single isolation strut with spherical joints were studied, and joints with different initial clearance sizes were separately analyzed. Then, dynamic models of the vibration isolation platform for a CMG cluster with both perfect joints and joints with clearances were established. During the numeral simulation, joints with different elastic moduli were used to study the nonlinear characteristics. Finally, the distributions of the collision points, which can serve as a reference for the reliability and lifetime of a platform, were given.

  18. 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.

  19. 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.

  20. Analysis of Free Pendulum Vibration Absorber Using Flexible Multi-Body Dynamics

    Directory of Open Access Journals (Sweden)

    Emrah Gumus

    2016-01-01

    Full Text Available Structures which are commonly used in our infrastructures are becoming lighter with progress in material science. These structures due to their light weight and low stiffness have shown potential problem of wind-induced vibrations, a direct outcome of which is fatigue failure. In particular, if the structure is long and flexible, failure by fatigue will be inevitable if not designed properly. The main objective of this paper is to perform theoretical analysis for a novel free pendulum device as a passive vibration absorber. In this paper, the beam-tip mass-free pendulum structure is treated as a flexible multibody dynamic system and the ANCF formulation is used to demonstrate the coupled nonlinear dynamics of a large deflection of a beam with an appendage consisting of a mass-ball system. It is also aimed at showing the complete energy transfer between two modes occurring when the beam frequency is twice the ball frequency, which is known as autoparametric vibration absorption. Results are discussed and compared with findings of MSC ADAMS. This novel free pendulum device is practical and feasible passive vibration absorber in the mitigation of large amplitude wind-induced vibrations in traffic signal structures.

  1. Dynamical conductivity of boron carbide: heavily damped plasma vibrations.

    Science.gov (United States)

    Werheit, Helmut; Gerlach, Guido

    2014-10-22

    The FIR reflectivity spectra of boron carbide, measured down to ω~10 cm(-1) between 100 and 800 K, are essentially determined by heavily damped plasma vibrations. The spectra are fitted applying the classical Drude-Lorentz theory of free carriers. The fitting Parameter Π=ωp/ωτ yields the carrier densities, which are immediately correlated with the concentration of structural defects in the homogeneity range. This correlation is proved for band-type and hopping conductivity. The effective mass of free holes in the valence band is estimated at m*/me~2.5. The mean free path of the free holes has the order of the cell parameters.

  2. 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

  3. Giant resonances: a comparison between TDHF and fluid dynamics in small amplitude vibrations of spherical nuclei

    International Nuclear Information System (INIS)

    Sagawa, Hiroyuki; Holzwarth, G.

    1978-01-01

    Small amplitude vibrations of spherical nuclei are considered in microscopic (RPA) and fluid-dynamical description. Assuming the concentration of transition strength into one collective state, the microscopic result can be brought into close analogy to constrained fluid-dynamical motion. The decisive difference occurs in the contribution of the microscopic kinetic energy to the collective potential energy. It is shown that extension of fluid dynamics to include dynamical distortions of the local Fermi surface is sufficient to reproduce the microscopic results. Numerical examples are given for L=0 and L=2 isoscalar modes for a Skyrme-type nucleon-nucleon force. (auth.)

  4. Application of dynamic stiffness method in numerical free vibration analysis of stiffened plates

    Directory of Open Access Journals (Sweden)

    Damnjanović Emilija

    2017-01-01

    Full Text Available The free vibration analysis of stiffened plate assemblies has been performed in this paper by using the dynamic stiffness method. Rectangular Mindlin plate dynamic stiffness element has been formulated. Using the rotation matrices, dynamic stiffness matrices of single plates have been derived in global coordinate system. The global dynamic stiffness matrix of plate assembly has been derived by using similar assembly procedure as in the finite element method. The natural frequencies of stiffened plate assemblies with different boundary conditions have been computed and validated against the results obtained by using the commercial software package Abaqus. High accuracy of the results has been demonstrated.

  5. Semi-active on-off damping control of a dynamic vibration absorber using Coriolis force

    Science.gov (United States)

    La, Viet Duc

    2012-07-01

    A passive dynamic vibration absorber (DVA) moving along a pendulum can cause the nonlinear Coriolis damping to reduce the pendulum swing. This paper proposes a simple semi-active on-off damping controller to improve the passive Coriolis DVA. The aim of the on-off damping control is to amplify the DVA resonance motion to increase the energy dissipated. Moreover, the paper finds the analytical solution of the harmonic vibration of semi-active controlled system. The accuracy of the analytical formulas and the superior performance of the semi-active DVA are verified by numerical simulations.

  6. Dynamic modeling and experiments on the coupled vibrations of building and elevator ropes

    Science.gov (United States)

    Yang, Dong-Ho; Kim, Ki-Young; Kwak, Moon K.; Lee, Seungjun

    2017-03-01

    This study is concerned with the theoretical modelling and experimental verification of the coupled vibrations of building and elevator ropes. The elevator ropes consist of a main rope which supports the cage and the compensation rope which is connected to the compensation sheave. The elevator rope is a flexible wire with a low damping, so it is prone to vibrations. In the case of a high-rise building, the rope length also increases significantly, so that the fundamental frequency of the elevator rope approaches the fundamental frequency of the building thus increasing the possibility of resonance. In this study, the dynamic model for the analysis of coupled vibrations of building and elevator ropes was derived by using Hamilton's principle, where the cage motion was also considered. An experimental testbed was built to validate the proposed dynamic model. It was found that the experimental results are in good agreement with the theoretical predictions thus validating the proposed dynamic model. The proposed model was then used to predict the vibrations of real building and elevator ropes.

  7. Ultrafast vibrational population transfer dynamics in 2-acetylcyclopentanone studied by 2D IR spectroscopy.

    Science.gov (United States)

    Park, Sungnam; Ji, Minbiao

    2011-03-14

    2-Acetylcyclopentanone (2-ACP), which is a β-dicarbonyl compound, undergoes keto-enol isomerization, and its enol tautomers are stabilized by a cyclic intramolecular hydrogen bond. 2-ACP (keto form) has symmetric and asymmetric vibrational modes of the two carbonyl groups at 1748 and 1715 cm(-1) , respectively, which are well separated from the carbonyl modes of its enol tautomers in the FTIR spectrum. We have investigated 2-ACP dissolved in carbon tetrachloride by 2D IR spectroscopy and IR pump-probe spectroscopy. Vibrational population transfer dynamics between the two carbonyl modes were observed by 2D IR spectroscopy. To extract the population exchange dynamics (i.e., the down- and uphill population transfer rate constants), we used the normalized volumes of the cross-peaks with respect to the diagonal peaks at the same emission frequency and the survival and conditional probability functions. As expected, the downhill population transfer time constant (3.2 ps) was measured to be smaller than the uphill population transfer time constant (3.8 ps). In addition, the vibrational population relaxation dynamics of the two carbonyl modes were observed to be the same within the experimental error and were found to be much slower than vibrational population transfer between two carbonyl modes. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. 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.

  9. Effective harmonic oscillator description of anharmonic molecular ...

    Indian Academy of Sciences (India)

    Administrator

    The effective harmonic oscillator is constructed variationally, by taking the trial wave function as a harmonic oscillator eigenfunction with the centroid and width parameter as variational para- eters. It is found that the effective harmonic oscillator approximation provides a description of the anharmonic eigenstates very similar ...

  10. Anharmonic Bend-Stretch Coupling in Water

    NARCIS (Netherlands)

    Lindner, Jörg; Vöhringer, Peter; Pshenichnikov, Maxim S.; Cringus, Dan; Wiersma, Douwe A.; Corkum, Paul; Jonas, David M.; Miller, R.J. Dwayne.; Weiner, Andrew M.

    2006-01-01

    Following excitation of the H-O-H bending mode of water molecules in solution the stretching mode region is monitored over its entire width. The anharmonic coupling between the two modes results in a substantial change of the transient stretch absorption that decays with the bend depopulation time.

  11. 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.

  12. Dynamic stiffness method in the vibration analysis of circular cylindrical shell

    Directory of Open Access Journals (Sweden)

    Kolarević Nevenka

    2016-01-01

    Full Text Available In this paper the dynamic stiffness method is used for free vibration analysis of a circular cylindrical shell. The dynamic stiffness matrix is formulated on the base of the exact solution for free vibration of a circular cylindrical shell according to the Flügge thin shell theory. The matrix is frequency dependent and, besides the stiffness, includes inertia and damping effects. The derived dynamic stiffness matrix is implemented in the code developed in a Matlab program for computing natural frequencies and mode shapes of a circular cylindrical shell. Several numerical examples are carried out. The obtained results are validated against the results obtained by using the commercial finite element program Abaqus as well as the available analytical solutions from the literature.

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

    Science.gov (United States)

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

    1992-04-01

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

  14. Vibrational dynamics of aniline(Ar)1 and aniline(CH4)1 clusters

    Science.gov (United States)

    Nimlos, M. R.; Young, M. A.; Bernstein, E. R.; Kelley, D. F.

    1989-11-01

    The first excited electronic state (S1) vibrational dynamics of aniline(Ar)1 and aniline(CH4)1 van der Waals (vdW) clusters have been studied using molecular jet and time resolved emission spectroscopic techniques. The rates of intramolecular vibrational energy redistribution (IVR) and vibrational predissociation (VP) as functions of vibrational energy are reported for both clusters. For vibrational energy in excess of the cluster binding energy, both clusters are observed to dissociate. The dispersed emission spectra of these clusters demonstrate that aniline(Ar)1 dissociates to all energetically accessible bare molecule states and that aniline(CH4)1 dissociates selectively to only the bare molecule vibrationless state. The emission kinetics show that in the aniline(Ar)1 case, the initially excited states have nanosecond lifetimes, and intermediate cluster states have very short lifetimes. In contrast, the initially excited aniline(CH4)1 states and other intermediate vibrationally excited cluster states are very short lived (golden rule, and the density of vdW vibrational states is the most important factor in determining the relative [aniline(Ar)1 vs aniline(CH4)1] rates of IVR; (2) IVR among the vdW modes is rapid; and (3) VP rates can be calculated by a restricted vdW mode phase space Rice-Ramsberger-Kassel-Marcus theory. Since the density of vdW states is three orders of magnitude greater for aniline(CH4)1 than aniline(Ar)1 at 700 cm-1, the model predicts that IVR is slow and rate limiting in aniline(Ar)1, whereas VP is slow and rate limiting in aniline(CH4)1. The agreement of these predictions with the experimental results is very good and is discussed in detail.

  15. Dynamic modeling and simulation of a two-stage series-parallel vibration isolation system

    Directory of Open Access Journals (Sweden)

    Rong Guo

    2016-07-01

    Full Text Available A two-stage series-parallel vibration isolation system is already widely used in various industrial fields. However, when the researchers analyze the vibration characteristics of a mechanical system, the system is usually regarded as a single-stage one composed of two substructures. The dynamic modeling of a two-stage series-parallel vibration isolation system using frequency response function–based substructuring method has not been studied. Therefore, this article presents the source-path-receiver model and the substructure property identification model of such a system. These two models make up the transfer path model of the system. And the model is programmed by MATLAB. To verify the proposed transfer path model, a finite element model simulating a vehicle system, which is a typical two-stage series-parallel vibration isolation system, is developed. The substructure frequency response functions and system level frequency response functions can be obtained by MSC Patran/Nastran and LMS Virtual.lab based on the finite element model. Next, the system level frequency response functions are substituted into the transfer path model to predict the substructural frequency response functions and the system response of the coupled structure can then be further calculated. By comparing the predicted results and exact value, the model proves to be correct. Finally, the random noise is introduced into several relevant system level frequency response functions for error sensitivity analysis. The system level frequency response functions that are most sensitive to the random error are found. Since a two-stage series-parallel system has not been well studied, the proposed transfer path model improves the dynamic theory of the multi-stage vibration isolation system. Moreover, the validation process of the model here actually provides an example for acoustic and vibration transfer path analysis based on the proposed model. And it is worth noting that the

  16. 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

  17. 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...

  18. Hydrogen bond dynamics and vibrational spectral diffusion in ...

    Indian Academy of Sciences (India)

    For example, Chapados and cowork- ers10 carried out Fourier transform infrared attenuated total reflectance spectroscopic studies of acetone–water mixtures. These authors found that the OH stretch band is blue shifted as acetone is added to water. Recently,. Bakker and coworkers16 looked at the dynamical prop-.

  19. 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.

  20. 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.

  1. On a finite dynamic element method for free vibration analysis of structures

    Science.gov (United States)

    Gupta, K. K.

    1976-01-01

    This paper explores the concept of finite dynamic elements involving higher order dynamic correction terms in the associated stiffness and mass matrices. Such matrices are then developed for a rectangular prestressed membrane element. Next, efficient analysis techniques for the eigenproblem solution of the resulting quadratic matrix equations are described in detail. These are followed by suitable numerical examples which indicate that employment of such dynamic elements in conjunction with an efficient quadratic matric solution technique will result in a most significant economy in the free vibration analysis of structures.

  2. 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.

  3. 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.

  4. 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.

  5. Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

    NARCIS (Netherlands)

    Alling, B.; Kormann, F.H.W.; Grabowski, B; Glensk, A; Abrikosov, I.A.

    2016-01-01

    We study the impact of lattice vibrations on magnetic and electronic properties of paramagnetic bcc and fcc iron at finite temperature, employing the disordered local moments molecular dynamics (DLM-MD) method. Vibrations strongly affect the distribution of local magnetic moments at finite

  6. 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

  7. 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.

  8. 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.

  9. Dynamic characteristics of heat exchanger tubes vibrating in a tube support plate inactive mode

    International Nuclear Information System (INIS)

    Jendrzejczyk, J.A.

    1985-01-01

    Tubes in shell-and-tube heat exchangers, including nuclear plant steam generators, derive their support from longitudinally positioned tube support plates (TSPs). Typically there is a clearance between the tube and TSP hole. Depending on design and fabrication tolerances, the tube may or may not contact all of the TSPs. Noncontact results in an inactive TSP which can lead to detrimental flow induced tube vibrations under certain conditions dependent on the resulting tube-TSP interaction dynamics and the fluid excitation forces. The purpose of this study is to investigate the tube-TSP interaction dynamics. Results of an experimental study of damping and natural frequency as functions of tube-TSP diametral clearance and TSP thickness are reported. Calculated values of damping ratio and frequency of a tube vibrating within an inactive TSP are also presented together with a comparison of calculated and experimetnal quantities

  10. 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...... in California. Strong motion instruments were installed on the bridge in 1977, and since then it has recorded the motions from more than ten significant earthquakes. Because of the valuable amount of strong motion data available, the aim of the ambient vibration tests was to determine the dynamic...... 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...

  11. Quantum hydrogen vibrational dynamics in LiH: Neutron-scattering measurements and variational Monte Carlo simulations

    International Nuclear Information System (INIS)

    Boronat, J.; Cazorla, C.; Colognesi, D.; Zoppi, M.

    2004-01-01

    Hydrogen single-particle dynamics in solid LiH at T=20 K has been studied through the incoherent inelastic neutron-scattering technique. A careful analysis of the scattering data has allowed for the determination of a reliable hydrogen-projected density of phonon states and, from this, of three relevant physical quantities: mean-squared displacement, mean kinetic energy, and Einstein frequency. In order to interpret these experimental findings, a fully quantum microscopic calculation has been carried out using the variational Monte Carlo method. The agreement achieved between neutron-scattering data and Monte Carlo estimates is good. In addition, a purely harmonic calculation has been also performed via the same Monte Carlo code, but anharmonic effects in H dynamics were not found relevant. The possible limitations of the present semiempirical potentials are finally discussed

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. Vibration and dynamic response of functionally graded plates with piezoelectric actuators in thermal environments

    Science.gov (United States)

    Huang, Xiao-Lin; Shen, Hui-Shen

    2006-01-01

    This paper deals with the nonlinear vibration and dynamic response of a functionally graded material (FGM) plate with surface-bonded piezoelectric layers in thermal environments. Heat conduction and temperature-dependent material properties are both taken into account. The temperature field considered is assumed to be a uniform distribution over the plate surface and varied in the thickness direction of the plate, and the electric field is assumed to be the transverse component Ez only. Material properties of the substrate FGM layer are assumed to be temperature-dependent, and graded in the thickness direction according to a simple power-law distribution in terms of the volume fractions of the constituents, whereas the material properties of piezoelectric layers are assumed to be independent of the temperature and the electric field. The nonlinear formulations are based on the higher-order shear deformation plate theory and general von Kármán-type equation, which includes thermo-piezoelectric effects. The numerical illustrations concern nonlinear vibration characteristics of functional graded plates with fully covered piezoelectric actuators under different sets of thermal and electric loading conditions. The effects of temperature change, control voltage and volume fraction distribution on the nonlinear vibration and dynamic response are examined in detail.

  17. 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

  18. Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations.

    Science.gov (United States)

    Zheng, Jingjing; Truhlar, Donald G

    2013-07-09

    We reformulate multistructural variational transition state theory by removing the approximation of calculating torsional anharmonicity only at stationary points. The multistructural method with torsional anharmonicity is applied to calculate the reaction-path free energy of the hydrogen abstraction from the carbon-1 position in isobutanol by OH radical. The torsional potential anharmonicity along the reaction path is taken into account by a coupled torsional potential. The calculations show that it can be critical to include torsional anharmonicity in searching for canonical and microcanonical variational transition states. The harmonic-oscillator approximation fails to yield reasonable free energy curves along the reaction path.

  19. Dynamic Characteristics of the Amphitheatrum Flavium northern wall from traffic-induced vibrations

    Directory of Open Access Journals (Sweden)

    Giovanni Bongiovanni

    2017-07-01

    Full Text Available The effects of the traffic-induced vibrations on the external northern wall of the Amphitheatrum Flavium are studied with the two objectives of analyzing the amplitudes of such vibrations and extracting the dynamic characteristics of the structure as part of preservation effort. The results obtained in two experimental campaigns, carried out in 1985 and 2014, respectively, are analyzed also as a starting point for future extensive experimental measurements. Data processing consisted in the time domain and frequency domain analyses, in which Fourier transform, power spectral density and cross spectral density were used to extract resonance frequencies, modal shapes and damping. The not always significant values of phase factors and coherence functions pointed out the presence of complex modes and of the nonlinear behavior, which in conjunction with the complex geometry of the structure and its size make the interpretation of the experimental data quite difficult.

  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. 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.

  2. 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.

  3. 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.

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

    Science.gov (United States)

    Maj, Michał; Oh, Younjun; Park, Kwanghee; Lee, Jooyong; Kwak, Kyung-Won; Cho, Minhaeng

    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(-) and SeCN(-) 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. 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

  6. 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.

  7. Dynamic characteristics of osteoporotic lumbar spine under vertical vibration after cement augmentation.

    Science.gov (United States)

    Su, Xinlin; Shen, Hao; Shi, Weidong; Yang, Huilin; Lv, Feng; Lin, Jun

    2017-01-01

    Being beneficial in restoring stability and stiffness of osteoporotic vertebraes, cement augmentation techniques including vertebroplasty (VP) and kyphoplasty (KP) have been demonstrated to be effective for the treatment of patients with osteoporotic vertebral compressive fractures (OVCFs). However, it is unclear the influence of cement augmentation on the dynamics of pathologic and adjacent vertebraes under vibration condition. In this study, we developed a three-dimensional (3D) finite-element (FE) model of the spinal T12-Pelvis segment by using CT scan data of lumbar spine of an adult woman with no physical abnormalities. By modulating model parameters we further simulated osteoporotic conditions of the T12-Pelvis FE model with or without polymethyl methacrylate (PMMA) augmentation. Dynamic characteristics of the osteoporotic T12-Pelvis model were detected at the first order of vertical resonant frequencies (FOVRFs) under vertical vibration, which included vertical axial displacements, anteroposterior (AP) displacements and rotational angles of each vertebrae and intervertebral disc (IVD). The results showed that axial and AP displacements of both vertebraes and IVDs decreased in some point after PMMA augmentation. Axial displacements of the L4-L5 motion segment decreased most significantly and the changing ratios ranged from 20% to 30%. AP displacements of L5, D 1-2 (the IVD between vertebraes L1 and L2) and D 3-4 reduced most obviously after 1, 2 or 3 levels PMMA augmentation. No significant difference of axial or AP displacements of each vertebrae and IVD was observed between one-level and multilevel PMMA augmentation. Thus, we demonstrated that PMMA augmentation could reduce vertical axial and AP deformations of the osteoporotic lumbar motion segments under vertical vibration, especially for the inferior adjacent motion segments. However, the influence of the number of vertebraes with PMMA augmentation on the dynamics of osteoporotic lumbar spine was

  8. 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

  9. 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.

  10. Vibration reduction of beams under successive traveling loads by means of linear and nonlinear dynamic absorbers

    Science.gov (United States)

    Samani, Farhad S.; Pellicano, Francesco

    2012-05-01

    The goal of the present work is to assess the performances of dynamic vibration absorbers (DVA) in suppressing the vibrations of a simply supported beam subjected to an infinite sequence of regularly spaced concentrated moving loads. In particular, several types of DVA are considered: linear, cubic, higher odd-order monomials and piecewise linear stiffness; linear, cubic and linear-quadratic viscous damping. The purpose is to clarify if nonlinear DVAs show improvements with respect to the classical linear devices. The dynamic scenario is deeply investigated in a wide range of operating conditions, spanning the parameter space of the DVA (damping, stiffness). Nonlinear stiffness can lead to complex dynamics such as quasi-periodic, chaotic and sub-harmonic responses; moreover, acting on the stiffness nonlinearity no improvement is found with respect to the linear DVA. A nonlinear non-symmetric dissipation in the DVA leads to a great reduction of the beam response, the reduction is larger with respect to the linear DVA.

  11. Dynamic damping of vibrations of technical object with two degrees of freedom

    Science.gov (United States)

    Khomenko, A. P.; Eliseev, S. V.; Artyunin, A. I.

    2017-10-01

    Approach to the solution of problems of dynamic damping for the technical object with two degrees of freedom on the elastic supports is developed. Such tasks are typical for the dynamics of technological vibrating machines, machining machine tools and vehicles. The purpose of the study is to justify the possibility of obtaining regimes of simultaneous dynamic damping of oscillations in two coordinates. The achievement of the goal is based on the use of special devices for the transformation of motion, introduced parallel to the elastic element. The dynamic effect is provided by the possibility of changing the relationships between the reduced masses of devices for transforming motion. The method of structural mathematical modeling is used, in which the mechanical oscillatory system is compared, taking into account the principle of dynamic analogies, the dynamically equivalent structural diagram of the automatic control system. The concept of transfer functions of systems interpartial relations and generalized ideas about the partial frequencies and frequencies dynamic damping is applied. The concept of a frequency diagram that determines the mutual distribution of graphs of frequency characteristics in the interaction of the elements of the system is introduced.

  12. Low-temperature vibrational dynamics of fused silica and binary silicate glasses

    Science.gov (United States)

    Cai, Ling; Shi, Ying; Hrdina, Ken; Moore, Lisa; Wu, Jingshi; Daemen, Luke L.; Cheng, Yongqiang

    2018-02-01

    Inelastic neutron scattering was used to study the vibrational dynamics of fused silica and its mixed binary glasses that were doped with either TiO2 or K2O . The energy transfer was measured from zero to 180 meV where the so-called Boson peaks (BP) at low energy and molecular vibrations at high energy are included. Although most of the vibrational spectra at the high energy resemble those reported in earlier literature, a defect-mode-like peak is observed for the doped binary systems near 120 meV . At very low temperature, the BP intensity increases rapidly with temperature and then, at higher temperature, the peak intensity decreases. As a result, a maximum is observed in the temperature dependence of the BP intensity. This maximum was shown in all four samples, but the pure SiO2 sample shows the highest intensity peak and the lowest temperature for peak position. Broadband energy spectra reveal a shift of intensity from BP to the more localized modes at higher energy. Temperature evolution of BP and its relationship with heat conduction and thermal expansion are discussed.

  13. Mastoid vibration affects dynamic postural control during gait in healthy older adults

    Science.gov (United States)

    Chien, Jung Hung; Mukherjee, Mukul; Kent, Jenny; Stergiou, Nicholas

    2017-01-01

    Vestibular disorders are difficult to diagnose early due to the lack of a systematic assessment. Our previous work has developed a reliable experimental design and the result shows promising results that vestibular sensory input while walking could be affected through mastoid vibration (MV) and changes are in the direction of motion. In the present paper, we wanted to extend this work to older adults and investigate how manipulating sensory input through mastoid vibration (MV) could affect dynamic postural control during walking. Three levels of MV (none, unilateral, and bilateral) applied via vibrating elements placed on the mastoid processes were combined with the Locomotor Sensory Organization Test (LSOT) paradigm to challenge the visual and somatosensory systems. We hypothesized that the MV would affect sway variability during walking in older adults. Our results revealed that MV significantly not only increased the amount of sway variability but also decreased the temporal structure of sway variability only in anterior-posterior direction. Importantly, the bilateral MV stimulation generally produced larger effects than the unilateral. This is an important finding that confirmed our experimental design and the results produced could guide a more reliable screening of vestibular system deterioration.

  14. 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

  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. 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

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

    Energy Technology Data Exchange (ETDEWEB)

    Plattner, Nuria, E-mail: nuria.plattner@fu-berlin.de [Department of Mathematics and Computer Science, Free University Berlin, Arnimallee 6, 14195 Berlin (Germany); Meuwly, Markus, E-mail: m.meuwly@unibas.ch [Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland and Chemistry Department, Brown University, Providence, Rhode Island 02912 (United States)

    2014-01-14

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

  18. Vibrational 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.

  19. 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

  20. 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.

  1. Design of three-element dynamic vibration absorber for damped linear structures

    Science.gov (United States)

    Anh, N. D.; Nguyen, N. X.; Hoa, L. T.

    2013-09-01

    The standard type of dynamic vibration absorber (DVA) called the Voigt DVA is a classical model and has long been investigated. In the paper, we will consider an optimization problem of another model of DVA that is called three-element type DVA for damped primary structures. Unlike the standard absorber configuration, the three-element DVA contains two spring elements in which one is connected to a dashpot in series and the other is placed in parallel. There have been some studies on the design of the three-element DVA for undamped primary structures. Those studies have shown that the three-element DVA produces better performance than the Voigt DVA does. When damping is present at the primary system, to the best knowledge of the authors, there has been no study on the three-element dynamic vibration absorber. This work presents a simple approach to determine the approximate analytical solutions for the H∞ optimization of the three-element DVA attached to the damped primary structure. The main idea of the study is based on the criteria of the equivalent linearization method in order to replace approximately the original damped structure by an equivalent undamped one. Then the approximate analytical solution of the DVA's parameters is given by using known results for the undamped structure obtained. The comparisons have been done to verify the effectiveness of the obtained results.

  2. 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.

  3. 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.

  4. The experimental and theoretical investigation of vibration spectra in ferroelectric semiconductor SbSBrxI1-x crystals

    International Nuclear Information System (INIS)

    Audzijonis, A.; Zigas, L.; Kvedaravicius, A.; Zaltauskas, R.

    2009-01-01

    The vapor grown SbSBr x I 1-x (x=0.1; 0.5; 0.9) crystals with clear mirror surfaces have been used for infrared reflection measurements with Fourier spectrometer. The vibration frequencies along c(z)-axis have been derived from Kramers-Kroning and optical parameters fitting analysis of the experimental reflectivity spectra at T=300 K. The theoretical vibration spectra of SbSBr x S 1-x (x=0.1; 0.5; 0.9) crystals in paraelectric phase (T=300 K) along c(z)-axis have been determined in quasiharmonic approximation by diagonalization of dynamical matrix. The theoretical vibration spectra of these crystals in a-b(x-y) plane have been determined in harmonic approximation. In this work we discuss the nature of anharmonism in SbSBr x I 1-x crystals along the c(z)-axis.

  5. 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.

  6. Multi-photon dressing of an anharmonic superconducting many-level quantum circuit

    Energy Technology Data Exchange (ETDEWEB)

    Braumueller, Jochen; Cramer, Joel; Schloer, Steffen; Rotzinger, Hannes; Radtke, Lucas; Lukashenko, Alexander; Yang, Ping; Skacel, Sebastian; Probst, Sebastian; Weides, Martin [Karlsruhe Institute of Technology (KIT), Physikalisches Institut, 76131 Karlsruhe (Germany); Marthaler, Michael; Guo, Lingzhen [Karlsruhe Institute of Technology (KIT), Institut fuer Theoretische Festkoerperphysik, 76131 Karlsruhe (Germany); Ustinov, Alexey V. [Karlsruhe Institute of Technology (KIT), Physikalisches Institut, 76131 Karlsruhe (Germany); National University of Science and Technology MISIS, Moscow 119049 (Russian Federation)

    2015-07-01

    We report on the investigation of a superconducting anharmonic multi-level circuit that is coupled to a harmonic readout resonator. We observe multi-photon transitions via virtual energy levels of our system up to the fifth excited state. The back-action of these higher-order excitations on our readout device is analyzed quantitatively and demonstrated to be in accordance with theoretical expectation. By applying a strong microwave drive we achieve multi-photon dressing of our system which is dynamically coupled by a weak probe tone. The emerging higher-order Rabi sidebands and associated Autler-Townes splittings involving up to five levels of the investigated anharmonic circuit are observed. Experimental results are in good agreement with master equation simulations.

  7. 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)

  8. Structural and vibrational dynamics of molecular solids under variable temperature and pressure

    Science.gov (United States)

    Schatschneider, Bohdan Hindulak

    torsion angles, system energy deviations, and unit cell parameters. High-resolution IR spectroscopy (0.5cm-1) has been used to investigate the pressure-induced (0--11 kbar) polymorphic phase transition of PTP at low temperature (25 K). A number of doublet bands observed in low-pressure low temperature triclinic PTP were observed to coalesce in the high-pressure low temperature monoclinic phase. The band coalescing was attributed to changes in factor group (Davydov) splittings associated with the phase transition from a low-pressure triclinic phase to a high-pressure monoclinic phase. The vibrational spectra of (PTP) under extreme conditions (20K and 1,35GPa) has been characterized via molecular dynamics simulations. Both the high pressure low temperature pseudo monoclinic phase (HP-LT-PMP) and the low pressure high temperature monoclinic phase (LP-HT-MP) were used to investigate the vibrational spectra of PTP under high pressure and low temperature. It was shown that the LP-HT-MP was an excellent probe into the inter-molecular modes of the HP-LT-PMP and was quite suitable for the prediction of the HP-LT-PMP's intra-molecular modes. Further analysis of the vibrational spectra of PTP at low temperature as a function of pressure was completed showing that the frequency response as a function of pressure matched well with experiment for the phonon region. A detailed classification of all phonon and fundamental modes is also presented. Finally, an innovative experimental investigation into the homogeneous linewidths of PTP's fundamental modes under extreme pressures and temperatures is presented. Ultra high resolution FTIR (0.01 cm-1 resolution) was used to inspect PTP's intra-molecular vibrational relaxations under extreme temperatures (down to 27K) and pressures (up to 1.35GPa). We found that the low pressure phase's out-of-plane modes (150K) the out-of-plane modes of the high pressure phase relaxed faster than those of the low

  9. Parameters Optimization for a Kind of Dynamic Vibration Absorber with Negative Stiffness

    Directory of Open Access Journals (Sweden)

    Yongjun Shen

    2016-01-01

    Full Text Available A new type of dynamic vibration absorber (DVA with negative stiffness is studied in detail. At first, the analytical solution of the system is obtained based on the established differential motion equation. Three fixed points are found in the amplitude-frequency curves of the primary system. The design formulae for the optimum tuning ratio and optimum stiffness ratio of DVA are obtained by adjusting the three fixed points to the same height according to the fixed-point theory. Then, the optimum damping ratio is formulated by minimizing the maximum value of the amplitude-frequency curves according to H∞ optimization principle. According to the characteristics of negative stiffness element, the optimum negative stiffness ratio is also established and it could still keep the system stable. In the end, the comparison between the analytical and the numerical solutions verifies the correctness of the analytical solution. The comparisons with three other traditional DVAs under the harmonic and random excitations show that the presented DVA performs better in vibration absorption. This result could provide theoretical basis for optimum parameters design of similar DVAs.

  10. Dynamics and vibration suppression of space structures with control moment gyroscopes

    Science.gov (United States)

    Hu, Quan; Jia, Yinghong; Xu, Shijie

    2014-03-01

    This paper presents a new and effective approach for vibration suppression of large space structures. Collocated pairs of control moment gyroscope (CMG) and angular rate sensor are adopted as actuators/sensors. The equations of motion of a flexible structure with a set of arbitrarily distributed CMGs are developed. The detailed dynamics of the CMGs and their interactions between the flexibilities of the structure are incorporated in the formulation. Then, the equations of motion are linearized to describe the small-scale motion of the system. The optimal placement problem of the actuators/sensors on the flexible structures is solved from the perspective of system controllability and observability. The controller for the vibration suppression is synthesized using the angular rates of the locations where the CMGs are mounted and the gimbal angles of the CMGs. The stability of the controller is proved by the Lyapunov theorem. Numerical examples of a beam structure and a plate structure validate the efficacy of the proposed method.

  11. 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.

  12. 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].

  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. 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...

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

    Energy Technology Data Exchange (ETDEWEB)

    Morini, Filippo; Deleuze, Michael S., E-mail: michael.deleuze@uhasselt.be [Center of Molecular and Materials Modelling, Hasselt University, Agoralaan Gebouw D, B-3590 Diepenbeek (Belgium); Watanabe, Noboru; Takahashi, Masahiko [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai 980-8577 (Japan)

    2015-03-07

    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{sub 1} symmetry on the 9a{sub 1} momentum profile, which can be unravelled from considerations on the symmetry characteristics of orbitals and their energy spacing.

  16. Molecular dynamics simulations of Leidenfrost droplets on a vibrating nano ratchet

    Science.gov (United States)

    Kumar, Abhishek; Lavrik, Nickolay; Fuentes-Cabrera, Miguel

    Asymmetrically nanostructured surfaces can function as Brownian ratchets, that is, create a bias in mass or energy flows in response to thermal noise or in a more general case, isotropic excitations. Recently, experimental studies have shown that it is possible to induce directional movement of water droplets deposited on a vertically vibrating hydrophobic substrate made of inclined nanopillars. To investigate this issue, we have performed large-scale molecular dynamics (MD) simulations of a water droplet on a pillared graphitic substrate. We have found that our results not only reproduce the experimental behavior but also reveal new phenomena. In particular, it was found that at certain critical amplitude and frequency, the motion of the droplet transits from circular to linear-oscillatory along the substrate. The transition ultimately depends on the relative size of droplet and pillars, suggesting new ways of controlling the movement of water droplets on superhydrophobic substrates.

  17. DFT calculations for anharmonic force field and spectroscopic constants of YC2 and its 13C isotopologues

    Science.gov (United States)

    Zhao, Yanliang; Wang, Meishan; Yang, Chuanlu; Ma, Xiaoguang; Li, Jing

    2018-02-01

    The construction of the complete third and the semi-diagonal quartic force fields including the anharmonicity of the ground state (X˜2A1) for yttrium dicarbide (YC2) is carried out employing the vibrational second-order perturbation theory (VPT2) in combination with the density functional theory (DFT). The equilibrium geometries optimization, anharmonic force field and vibrational spectroscopic constants of YC2 are calculated by B3LYP, B3PW91 and B3P86 methods. Aug-cc-pVnZ (n = D, T, Q) and cc-pVnZ-PP (n = D, T, Q) basis sets are chosen for C and Y atoms, respectively. The calculated geometry parameters of YC2 agree well with the corresponding experimental and previous theoretical results. The bonding characters of Ysbnd C2 or Csbnd C are discussed. Based on the optimized equilibrium geometries, the spectroscopic constants and anharmonic force field of YC2 are calculated. Comparing with the spectroscopic constants of YC2 derived from the experiment, the calculated results show that the B3PW91 and B3P86 methods are superior to B3LYP for YC2. The Coriolis coupling constants, cubic and quartic force constants of YC2 are reasonably predicted. Besides, the spectroscopic constants and anharmonic force field of Y13C2 (X˜2A1) and Y13CC (X˜2A‧) are calculated for the first time, which are expected to guide the high resolution experimental work for YC2 and its 13C isotopologues.

  18. DFT calculations for anharmonic force field and spectroscopic constants of YC2and its13C isotopologues.

    Science.gov (United States)

    Zhao, Yanliang; Wang, Meishan; Yang, Chuanlu; Ma, Xiaoguang; Li, Jing

    2018-02-15

    The construction of the complete third and the semi-diagonal quartic force fields including the anharmonicity of the ground state (X˜ 2 A 1 ) for yttrium dicarbide (YC 2 ) is carried out employing the vibrational second-order perturbation theory (VPT2) in combination with the density functional theory (DFT). The equilibrium geometries optimization, anharmonic force field and vibrational spectroscopic constants of YC 2 are calculated by B3LYP, B3PW91 and B3P86 methods. Aug-cc-pVnZ (n=D, T, Q) and cc-pVnZ-PP (n=D, T, Q) basis sets are chosen for C and Y atoms, respectively. The calculated geometry parameters of YC 2 agree well with the corresponding experimental and previous theoretical results. The bonding characters of YC 2 or CC are discussed. Based on the optimized equilibrium geometries, the spectroscopic constants and anharmonic force field of YC 2 are calculated. Comparing with the spectroscopic constants of YC 2 derived from the experiment, the calculated results show that the B3PW91 and B3P86 methods are superior to B3LYP for YC 2 . The Coriolis coupling constants, cubic and quartic force constants of YC 2 are reasonably predicted. Besides, the spectroscopic constants and anharmonic force field of Y 13 C 2 (X˜ 2 A 1 ) and Y 13 CC (X˜ 2 A ' ) are calculated for the first time, which are expected to guide the high resolution experimental work for YC 2 and its 13 C isotopologues. Copyright © 2017 Elsevier B.V. All rights reserved.

  19. 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.

  20. 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.

  1. 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

  2. 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

  3. H-infinity optimization of a variant design of the dynamic vibration absorber—Revisited and new results

    Science.gov (United States)

    Cheung, Y. L.; Wong, W. O.

    2011-08-01

    The H∞ optimum parameters of a dynamic vibration absorber (DVA) with ground-support are derived to minimize the resonant vibration amplitude of a single degree-of-freedom (sdof) system under harmonic force excitation. The optimum parameters which are derived based on the classical fixed-points theory and reported in literature for this non-traditional DVA are shown to be not leading to the minimum resonant vibration amplitude of the controlled mass. A new procedure is proposed for the H∞ optimization of such a dynamic vibration absorber. A new set of optimum tuning frequency and damping of the absorber is derived, thereby resulting in lower maximum amplitude responses than those reported in the literature. The proposed optimized variant DVA is also compared to a ground-hooked damper of the same damping capacity of the damper in the DVA. It is proved that the proposed optimized DVA has better suppression of the resonant vibration amplitude of the controlled system than both the traditional DVA and also the ground-hooked damper if the proposed design procedure of the variant DVA is followed.

  4. Controllable parametric excitation effect on linear and nonlinear vibrational resonances in the dynamics of a buckled beam

    Science.gov (United States)

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

    2018-01-01

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

  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. 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

  7. 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)

  8. Solution of the anharmonic quartic potential oscillator problem

    Science.gov (United States)

    Sánchez, A. Martín; Bejarano, J. Díaz; Marzal, D. Caceres

    1993-02-01

    The problem of the one-dimensional generalized anharmonic quartic potential oscillator is studied in full. Solutions of the classical equations of motion for the different types of potential are given in terms of the Jacobi elliptic functions, in both classically allowed and forbidden regions of each potential for physically interesting initial conditions. The solutions and some of their properties are also given by means of bilinear transformations of the corresponding anharmonic symmetric oscillator solutions for similar regions or initial conditions.

  9. Dynamic structure factor of vibrating fractals: proteins as a case study.

    Science.gov (United States)

    Reuveni, Shlomi; Klafter, Joseph; Granek, Rony

    2012-01-01

    We study the dynamic structure factor S(k,t) of proteins at large wave numbers k, kR(g)≫1, where R(g) is the gyration radius. At this regime measurements are sensitive to internal dynamics, and we focus on vibrational dynamics of folded proteins. Exploiting the analogy between proteins and fractals, we perform a general analytic calculation of the displacement two-point correlation functions, )(i)(t)-u(−>)(j)(0)](2)>. We confront the derived expressions with numerical evaluations that are based on protein data bank (PDB) structures and the Gaussian network model (GNM) for a few proteins and for the Sierpinski gasket as a controlled check. We use these calculations to evaluate S(k,t) with arrested rotational and translational degrees of freedom, and show that the decay of S(k,t) is dominated by the spatially averaged mean-square displacement of an amino acid. The latter has been previously shown to evolve subdiffusively in time, )(i)(t)-u(−>)(i)(0)](2)> ~t(ν), where ν is the anomalous diffusion exponent that depends on the spectral dimension d(s) and fractal dimension d(f). As a result, for wave numbers obeying k(2))(2)>≳1, S(k,t) effectively decays as a stretched exponential S(k,t)≃S(k)e(-(Γ(k)t)(β)) with β≃ν, where the relaxation rate is Γ(k)~(k(B)T/mω(o)(2))(1/β)k(2/β), T is the temperature, and mω(o)(2) the GNM effective spring constant describing the interaction between neighboring amino acids. The static structure factor is dominated by the fractal character of the native fold, S(k)~k(-d(f)), with negligible to marginal influence of vibrations. The analytical expressions are first confronted with numerically based calculations on the Sierpinski gasket, and very good agreement is found between simulations and theory. We then perform PDB-GNM-based numerical calculations for a few proteins, and an effective stretched exponential decay of the dynamic structure factor is found, albeit their relatively small size. However, when rotational and

  10. Effects of Precast Cladding Systems on Dynamic Characteristics of Steel Frame Buildings by Ambient and Free Vibration Tests

    Directory of Open Access Journals (Sweden)

    Jun Ma

    2017-01-01

    Full Text Available Full-scale tests on a one-story steel frame structure with a typical precast cladding system using ambient and free vibration methods are described in detail. The cladding system is primarily composed of ALC (Autoclaved Lightweight Concrete external wall cladding panels, gypsum plasterboard interior linings, and window glazing systems. Ten test cases including the bare steel frame and the steel frame with addition of different parts of the precast cladding system are prepared for detailed investigations. The amplitude-dependent dynamic characteristics of the test cases including natural frequencies and damping ratios determined from the tests are presented. The effects of the ALC external wall cladding panels, the gypsum plasterboard interior linings, and the window glazing systems on the stiffness and structural damping of the steel frame are discussed in detail. The effect of the precast cladding systems on the amplitude dependency of the dynamic characteristics and the tendencies of the dynamic parameters with respect to the structural response amplitude are investigated over a wide range. Furthermore, results estimated from the ambient vibration method are compared with those from the free vibration tests to evaluate the feasibility of the ambient vibration method.

  11. Vibrational dynamics in dendridic oligoarylamines by Raman spectroscopy and incoherent inelastic neutron scattering.

    Science.gov (United States)

    Kulszewicz-Bajer, Irena; Louarn, Guy; Djurado, David; Skorka, Lukasz; Szymanski, Marek; Mevellec, Jean Yves; Rols, Stephane; Pron, Adam

    2014-05-15

    Vibrational dynamics in triarylamine dendrimers was studied in a complementary way by Raman and infrared (IR) spectroscopies and incoherent inelastic neutron scattering (IINS). Three molecules were investigated, namely, unsubstituted triarylamine dendrimer of the first generation and two dendrimers of the first and second generation, substituted in the crown with butyl groups. To facilitate the assignment of the observed IR and Raman modes as well as the IINS peaks, vibrational models, based on the general valence force field method (GVFF), were calculated for all three compounds studied. A perfect consistency between the calculated and experimental results was found. Moreover, an important complementarity of the vibrational spectroscopies and IINS was established for the investigated dendrimers. The IINS peaks originating mainly from the C-H motions were not restricted by particular selection rules and only dependent on the IINS cross section. To the contrary, Raman and IR bands were imposed by the selection rules and the local geometry of the dendrimers yielding mainly C-C and C-N deformation modes with those of C-H nature of much lower intensity. Raman spectroscopy was also applied to the studies of the oxidation of dendrimers to their cationic forms. A strong Raman resonance effect was observed, since the spectra of the studied compounds, registered at different levels of their oxidation, strongly depended on the position of the excitation line with respect to their electronic spectrum. In particular, the blue (458 nm) excitation line turned out to be insensitive toward the cationic forms yielding very limited spectral information. To the contrary, the use of the red (647 nm) and infrared (1064 nm) excitation lines allowed for an unambiguous monitoring of the spectral changes in dendrimers oxidized to nominally monocationic and tricationic states. The analysis of oxidation-induced spectral changes in the tricationic state indicated that the charge storage

  12. Identification of Dynamic Characteristics of Bridge Crossing Sungai Simpang Kiri Using Free Vibration Analysis

    Directory of Open Access Journals (Sweden)

    Mat Yusoff Siti Mas Ayu

    2016-01-01

    Full Text Available This paper presents a free vibration analysis (FVA of a reinforced concrete bridge crossing Sungai Simpang Kiri, located at Batu Pahat. The bridge consists of three simple spans with a total length of 70meter (20 m + 30 m + 20 m. The concrete deck of the bridge is supported by concrete tensioned pre-stressed T-beam. The girders are sitting on two abutments at both ends and two piers as internal supports. The base of the piers is considered as fixed base and the abutments were free to move. The structural dynamic characteristics of the bridge in terms of fundamental frequency and mode shapes were obtained analytically using SAP2000 three-dimensional finite element modeling software. It is very important to evaluate the dynamic characteristics of reinforced concrete bridges that can lead to the detection of stiffness reduction or damage of the structure. From the analysis, the fundamental frequency of the bridge was 1.94 Hz with fundamental mode shape is critical in transverse bending mode.

  13. Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers

    Science.gov (United States)

    Osti, Naresh C.; Naguib, Michael; Ganeshan, Karthik; Shin, Yun K.; Ostadhossein, Alireza; van Duin, Adri C. T.; Cheng, Yongqiang; Daemen, Luke L.; Gogotsi, Yury; Mamontov, Eugene; Kolesnikov, Alexander I.

    2017-11-01

    Two-dimensional (2D) carbides and nitrides of early transition metals (MXenes) combine high conductivity with hydrophilic surfaces, which make them promising for energy storage, electrocatalysis, and water desalination. The effects of intercalated metal ions on the vibrational states of water confined in Ti3C2Tx MXenes have been explored using inelastic neutron scattering (INS) and molecular-dynamics simulations to better understand the mechanisms that control MXenes' behavior in aqueous electrolytes, water purification, and other important applications. We observe an INS signal from water in all samples, pristine and with lithium, sodium, or potassium ions intercalated between the 2D Ti3C2Tx layers. However, only a small amount of water is found to reside in Ti3C2Tx intercalated with metal ions. Water in pristine Ti3C2Tx is more disordered, with bulklike characteristics, in contrast to intercalated Ti3C2Tx , where water is more ordered, irrespective of the metal ions used for intercalation. The ordering of the confined water increases with the ion size. This finding is further confirmed from molecular-dynamics simulation, which showed an increase in interference of water molecules with increasing ion size resulting in a concomitant decrease in water mobility, therefore providing guidance to tailor MXene properties for energy and environmental applications.

  14. Stability and vibration characteristics of a rotor-gas foil bearings system with high-static-low-dynamic-stiffness supports

    Science.gov (United States)

    Gu, Yongpeng; Ma, Yanhui; Ren, Gexue

    2017-06-01

    Supporting gas bearings with proper flexible supports can improve the stability performance of a rotor-bearings system. Many researchers had successfully applied O-rings to stabilize the high-speed rotor mounted on the rigid surface gas bearings. However, no systematic investigation on dynamic characteristics of gas foil bearing with flexible supports is available so far. Furthermore, how the support properties affect the unbalance and shock vibration characteristics has not been fully investigated yet. There may well be this case that a trade-off between stability, unbalance and shock vibration reduction performances exists. So this research aims to synthetically study the effects of support stiffness and damping on dynamic characteristics of the rotor-gas foil bearing system, i.e., stability, unbalance and shock vibration characteristics. In addition, high-static-low-dynamic stiffness (HSLDS) type springs are used as flexible supports to improve the dynamic performances of the system. Parameter studies of support stiffness and damping on dynamic performances provide guidance for the design of HSLDS. Simulation results demonstrated the effectiveness of the application of well-designed HSLDS.

  15. High Pressure, Anharmonic Thermoelasticity of Tantalum

    Science.gov (United States)

    Orlikowski, Daniel; Soderlind, Per; Moriarty, John A.

    2003-03-01

    The elastic moduli for bcc tantalum have been investigated over broad ranges of pressure (10 Mbar) and temperature (12,000 K), using first-principles methods that account for the cold, electron- and ion-thermal contributions. In this approach, the full potential linear muffin-tin orbital (FP-LMTO) method for the cold and electron-thermal contributions is combined with closely coupled atomistic simulations for the ion-thermal contribution, using quantum-based interatomic potentials derived from model generalized pseudopotential theory (MGPT) for the latter. While the harmonic part of the ion-thermal contribution can be readily obtained from strain derivatives of quasi-harmonic phonons, we have developed a more general Monte Carlo (MC) simulation method for the corresponding anharmonic part. The MC method directly calculates the elastic moduli through a fluctuation formula comprised of averages in the canonical distribution. Available results will be compared with ultrasonic measurements and diamond-anvil-cell compression experiments as functions of temperature and pressure. Also, the importance of these results in context to larger-scale constitutive models like the Steinberg-Guinan strength model will be discussed. This work was performed under the auspices of the U.S. Department of Energy by the University of California Lawrence Livermore National Laboratory under contract W-7405-Eng-48.

  16. 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...

  17. Vibrationally quantum-state-specific dynamics of the reactions of CN radicals with organic molecules in solution

    Science.gov (United States)

    Rose, Rebecca A.; Greaves, Stuart J.; Oliver, Thomas A. A.; Clark, Ian P.; Greetham, Gregory M.; Parker, Anthony W.; Towrie, Michael; Orr-Ewing, Andrew J.

    2011-06-01

    The dynamics of reactions of CN radicals with cyclohexane, d12-cyclohexane, and tetramethylsilane have been studied in solutions of chloroform, dichloromethane, and the deuterated variants of these solvents using ultraviolet photolysis of ICN to initiate a reaction. The H(D)-atom abstraction reactions produce HCN (DCN) that is probed in absorption with sub-picosecond time resolution using ˜500 cm-1 bandwidth infrared (IR) pulses in the spectral regions corresponding to C-H (or C-D) and C≡N stretching mode fundamental and hot bands. Equivalent IR spectra were obtained for the reactions of CN radicals with the pure solvents. In all cases, the reaction products are formed at early times with a strong propensity for vibrational excitation of the C-H (or C-D) stretching (v3) and H-C-N (D-C-N) bending (v2) modes, and for DCN products there is also evidence of vibrational excitation of the v1 mode, which involves stretching of the C≡N bond. The vibrationally excited products relax to the ground vibrational level of HCN (DCN) with time constants of ˜130-270 ps (depending on molecule and solvent), and the majority of the HCN (DCN) in this ground level is formed by vibrational relaxation, instead of directly from the chemical reaction. The time-dependence of reactive production of HCN (DCN) and vibrational relaxation is analysed using a vibrationally quantum-state specific kinetic model. The experimental outcomes are indicative of dynamics of exothermic reactions over an energy surface with an early transition state. Although the presence of the chlorinated solvent may reduce the extent of vibrational excitation of the nascent products, the early-time chemical reaction dynamics in these liquid solvents are deduced to be very similar to those for isolated collisions in the gas phase. The transient IR spectra show additional spectroscopic absorption features centered at 2037 cm-1 and 2065 cm-1 (in CHCl3) that are assigned, respectively, to CN-solvent complexes and

  18. The Effect of Single-Level Disc Degeneration on Dynamic Response of the Whole Lumbar Spine to Vertical Vibration.

    Science.gov (United States)

    Guo, Li-Xin; Fan, Wei

    2017-09-01

    The objective of this study was to investigate the effect of single-level disc degeneration on dynamic response of the whole lumbar spine to vertical whole body vibration that is typically present when driving vehicles. Ligamentous finite element models of the lumbar L1-S1 motion segment in different grades of degeneration (healthy, mild, and moderate) at the L4-L5 level were developed with consideration of changing disc height and material properties of the nucleus pulpous. All models were loaded with a compressive follower preload of 400 N and a sinusoidal vertical vibration load of ±40 N. After transient dynamic analyses, computational results for the 3 models in terms of disc bulge, von-Mises stress in annulus ground substance, and nucleus pressure were plotted as a function of time and compared. All the predicted results showed a cyclic response with time. At the degenerated L4-L5 disc level, as degeneration progressed, maximum value of the predicted response showed a decrease in disc bulge and von-Mises stress in annulus ground substance but a slight increase in nucleus pressure, and their vibration amplitudes were all decreased. At the adjacent levels of the degenerated disc, there was a slight decrease in maximum value and vibration amplitude of these predicted responses with the degeneration. The results indicated that single-level disc degeneration can alter vibration characteristics of the whole lumbar spine especially for the degenerated disc level, and increasing the degeneration did not deteriorate the effect of vertical vibration on the spine. Copyright © 2017 Elsevier Inc. All rights reserved.

  19. Integration Design and Optimization Control of a Dynamic Vibration Absorber for Electric Wheels with In-Wheel Motor

    Directory of Open Access Journals (Sweden)

    Mingchun Liu

    2017-12-01

    Full Text Available This paper presents an integration design scheme and an optimization control strategy for electric wheels to suppress the in-wheel vibration and improve vehicle ride comfort. The in-wheel motor is considered as a dynamic vibration absorber (DVA, which is isolated from the unsprung mass by using a spring and a damper. The proposed DVA system is applicable for both the inner-rotor motor and outer-rotor motor. Parameters of the DVA system are optimized for the typical conditions, by using the particle swarm optimization (PSO algorithm, to achieve an acceptable vibration performance. Further, the DVA actuator force is controlled by using the alterable-domain-based fuzzy control method, to adaptively suppress the wheel vibration and reduce the wallop acting on the in-wheel motor (IWM as well. In addition, a suspension actuator force is also controlled, by using the linear quadratic regulator (LQR method, to enhance the suspension performance and meanwhile improve vehicle ride comfort. Simulation results demonstrate that the proposed DVA system effectively suppresses the wheel vibration and simultaneously reduces the wallop acting on the IWM. Also, the alterable-domain-based fuzzy control method performs better than the conventional ones, and the LQR-based suspension exhibits excellent performance in vehicle ride comfort.

  20. Dynamics of vibration isolation system with a quasi-isochronous roller shock absorber

    Science.gov (United States)

    Legeza, V. P.

    2011-09-01

    The low-frequency vibrations of a vibration isolation system of rigid bodies (roller shock absorber and carrying body) under external harmonic loading are considered. The working surface of the absorber has the form of a brachistochrone. The equations describing the slip-free motion of the absorber over the hinged roller and the motion of the carrying body are derived. A graphical method for optimizing the parameters of the roller absorber as a component of the vibration isolation system is proposed

  1. 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.

  2. 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

  3. Temperature Dependence in the Terahertz Spectrum of Nicotinamide: Anharmonicity and Hydrogen-Bonded Network.

    Science.gov (United States)

    Takahashi, Masae; Okamura, Nubuyuki; Fan, Xinyi; Shirakawa, Hitoshi; Minamide, Hiroaki

    2017-04-06

    We have investigated the terahertz-spectral property of nicotinamide focusing on the temperature dependence in the range of 14-300 K. We observed that almost all peaks in the terahertz spectrum of the nicotinamide crystal showed a remarkable shift with temperature, whereas the lowest-frequency peak at 34.8 cm -1 showed a negligible shift with temperature. By analyzing the terahertz spectrum with the dispersion-corrected density functional theory calculations, we found that the difference in the temperature dependence of the peak shift is well understood in terms of the presence/absence of stretching vibration of the intermolecular hydrogen bond in the mode and the change of cell parameters. The anharmonicity in the dissociation potential energy of very weak intermolecular hydrogen bonding causes the remarkable peak shift with temperature in the terahertz spectrum of nicotinamide. This finding suggests that the assignment and identification of peaks in the terahertz spectrum are systematically enabled by temperature-dependent measurements.

  4. Vibrational dynamics of plant light-harvesting complex LHC II investigated by quasi- and inelastic neutron scattering

    Directory of Open Access Journals (Sweden)

    Golub Maksym

    2015-01-01

    Full Text Available Vibrational dynamics of the light-harvesting complex II (LHC II from spinach was investigated by quasi- and inelastic neutron scattering (QENS and INS at three different temperatures of 80, 160, and 285 K. QENS/INS spectra of solubilised LHC II and of the corresponding buffer solution were obtained separately and exhibit characteristic inelastic features. After subtraction of the buffer contribution, the INS spectrum of LHC II reveals a distinct Boson peak at ∼ 2.5 meV at 80 K that shifts towards lower energies if the temperature is increased to 285 K. This effect is interpreted in terms of a “softening” of the protein matrix along with the dynamical transition at ∼ 240 K. Our findings indicate that INS is a valuable method to obtain the density of vibrational states not only at cryogenic, but also at physiological temperatures.

  5. Contribution to Experimental Validation of Linear and Non-Linear Dynamic Models for Representing Rotor-Blade Parametric Coupled Vibrations

    DEFF Research Database (Denmark)

    Santos, Ilmar; Saracho, C.M.; Smith, J.T.

    2004-01-01

    , it is possible to highlight some dynamic effects and experimentally simulate the structural behavior of a windmill in two dimensions (2D-model). Only lateral displacement of the rotor in the horizontal direction is taken into account. Gyroscopic effect due to rotor angular vibrations is eliminated in the test......This work gives a theoretical and experimental contribution to the problem of rotor-blades dynamic interaction. A validation procedure of mathematical models is carried out with help of a simple test rig, built by a mass-spring system attached to four flexible rotating blades. With this test rig...... linear, non-linear and time-depending terms in a very transparent way. Although neither gyroscopic effect due to rotor angular vibrations nor higher blade mode shapes are considered in the analysis, the equations of motion of the rotor-blades system are still general enough for the purpose of the work...

  6. Effect of dynamic visco-elasticity on vertical and torsional vibrations ...

    Indian Academy of Sciences (India)

    Springer Verlag Heidelberg #4 2048 1996 Dec 15 10:16:45

    in terms of the complex shear modulus, the vertical vibrations of a visco-elastic half-space as well as that of a mass in ... mechanics and applied mathematics. In particular, torsional vibration of a ... Suffixes ω,T relate the values of complex moduli to a given frequency ω and temperature. T . In the present problem, they will be ...

  7. The Shock and Vibration Bulletin. Part 4. Dynamic Properties of Materials, Applications of Materials, Shock and Blast, Fragments

    Science.gov (United States)

    1980-09-01

    ELEMENTS WITH MATERIAL DAMPING M. M. Wallace and C. W. Bert. The University of Oklahoma, Noman, OK CONTRIBUTIONS TO THE DYNAMIC ANALYSIS OP MAGLEV ...Fourier transform in the desired frequency regions of interest or other spectra shapes as desired. These force pulse trains generate high output...band vibration testing. There are a number of papers concerning the techniques used to optimize a pulse train to provide a particular spectral

  8. 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.

  9. Parametrization of an anharmonic Kirkwood-Keating potential for AlxGa1-xAs alloys.

    Science.gov (United States)

    Sim, Eunji; Beckers, Joost; de Leeuw, Simon; Thorpe, Michael; Ratner, Mark A

    2005-05-01

    We introduce a simple semiempirical anharmonic Kirkwood-Keating potential to model A(x)B(1-x)C-type semiconductors. The potential consists of the Morse strain energy and Coulomb interaction terms. The optical constants of pure components, AB and BC, were employed to fit the potential parameters such as bond-stretching and -bending force constants, dimensionless anharmonicity parameter, and charges. We applied the potential to finite temperature molecular-dynamics simulations on Al(x)Ga(1-x)As for which there is no lattice mismatch. The results were compared with experimental data and those of harmonic Kirkwood-Keating model and of equation-of-motion molecular-dynamics technique. Since the Morse strain potential effectively describes finite temperature damping, we have been able to numerically reproduce experimentally obtained optical properties such as dielectric functions and reflectance. This potential model can be readily generalized for strained alloys.

  10. 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)

  11. 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.

  12. Center deviation of localized modes in a one-dimension anharmonic single impurity chain

    Science.gov (United States)

    Chen, Xuan-Lin; Zhu, Gang-Bei; Jiang, Ze-Hui; Yang, Yan-Qiang

    2018-04-01

    A 1D anharmonic chain with a single impurity particle is used to study the center deviation and stability of the localized modes. The displacement patterns of the localized modes for a variable impurity mass and anharmonic parameter are studied. The pattern center is shifted away from the impurity with decreasing anharmonic parameter for both symmetric and asymmetric anharmonic impurity modes. In the limit of a heavy-mass impurity, the energy localization is constrained to the three particles nearest to the impurity.

  13. Effect of collision duration on the chaotic dynamics of a ball bouncing on a vertically vibrating plate

    Science.gov (United States)

    Jiang, Z. H.; Liang, Z. J.; Wu, A. C.; Zheng, R. H.

    2018-03-01

    Experiments have been performed to study the chaotic dynamics of a ball bouncing on a vertically vibrating plate. The velocity dependence of collision duration and coefficient of restitution is determined, and phase portraits of chaotic structures for the flight time and the relative collision velocities are obtained. Numerical calculations are carried out to examine the effects of velocity-dependent collision duration on the ball dynamics. It is revealed that when the collision is instantaneous, sticking solutions are always observed, whereas when the collision duration is taken into account, sticking solutions are destroyed and thereby chaos behaviors are induced.

  14. 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.

  15. 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 ...

  16. 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

    2018-05-15

    We investigated near-infrared (7500-4000 cm -1 ) spectra of n-hexanol, cyclohexanol and phenol in CCl 4 (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. Copyright © 2018 Elsevier B.V. All rights reserved.

  17. 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.

  18. Mixed quantum-classical dynamics of an amide-I vibrational excitation in a protein α -helix

    Science.gov (United States)

    Freedman, Holly; Martel, Paulo; Cruzeiro, Leonor

    2010-11-01

    Adenosine triphosphate (ATP) is known to be the main energy currency of the living cell, and is used as a coenzyme to generate energy for many cellular processes through hydrolysis to adenosine diphosphate (ADP), although the mechanism of energy transfer is not well understood. It has been proposed that following hydrolysis of the ATP cofactor bound to a protein, up to two quanta of amide-I vibrational energy are excited and utilized to bring about important structural changes in the protein. To study whether, and how, amide-I vibrational excitations are capable of leading to protein structural changes, we have added components arising from quantum-mechanical amide-I vibrational excitations to the total energy and force terms within a molecular-dynamics simulation. This model is applied to helical deca-alanine as a test case to investigate how its dynamics differs in the presence or absence of an amide-I excitation. We find that the presence of an amide-I excitation can bias the structure toward a more helical state.

  19. Oscillatory and Steady Dynamics of a Cylindrical Body Near the Border of Vibrating Cavity Filled with Liquid

    Science.gov (United States)

    Schipitsyn, V. D.; Kozlov, V. G.

    2018-02-01

    The results of experimental study of vibrational dynamics of cylindrical solid in a rectangular cavity filled with viscous incompressible fluid are generalized. The cavity performs high-frequency translational oscillations in a horizontal plane. Experiments are carried out with bodies of different relative density: more or less than liquid's density. The cylinder oscillates in the cavity under the influence of oscillating inertia force. An averaged force repels the body from the boundary and holds a heavy body over the bottom of the cavity and the light one at some distance from the ceiling. The vibrational lift force depends on the amplitude and frequency of vibrations as well as on the properties of liquid. It is shown that the value of the averaged lift force decreases with increasing dimensionless amplitude. Special attention is paid to the oscillatory behavior of a solid. The rotational oscillations of the body, observed in experiments simultaneously with the translational ones, and fluid motion, excited by an oscillating body, are investigated. The different modes of interaction of the body with the container's boundary were found. The oscillatory dynamics of bodies with different relative density is studied by high-speed video-registration.

  20. Influence of ultrasonic vibrations on thermal diffuse scattering in X-ray dynamical diffraction conditions

    CERN Document Server

    Kovalchuk, M V; Nosik, V L

    2001-01-01

    A theory of thermal diffuse scattering (TDS) in a crystal disturbed by high frequency ultrasonic vibrations is considered. In this case additional X-ray reflexes (satellites) are formed which can be used for obtaining information about vibrational excitations in a crystal. By varying the incident angle one can excite all the satellites one after another and detect the variation in the TDS yield. The possibilities of the experimental observation of these phenomena will also be discussed.

  1. 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

  2. Vibrations and Stability

    DEFF Research Database (Denmark)

    Thomsen, Jon Juel

    About this textbook An ideal text for students that ties together classical and modern topics of advanced vibration analysis in an interesting and lucid manner. It provides students with a background in elementary vibrations with the tools necessary for understanding and analyzing more complex...... dynamical phenomena that can be encountered in engineering and scientific practice. It progresses steadily from linear vibration theory over various levels of nonlinearity to bifurcation analysis, global dynamics and chaotic vibrations. It trains the student to analyze simple models, recognize nonlinear...... and physics. This edition includes a new chapter on the useful effects of fast vibrations and many new exercise problems. Written for: Students in mechanical or structural engineering. Keywords: Nonlinear Vibrations, Bifurcations, Chaotic Vibrations, Vibrations and Stability....

  3. Vibrations and Stability

    DEFF Research Database (Denmark)

    Thomsen, Jon Juel

    dynamical phenomena that can be encountered in engineering and scientific practice. It progresses steadily from linear vibration theory over various levels of nonlinearity to bifurcation analysis, global dynamics and chaotic vibrations. It trains the student to analyze simple models, recognize nonlinear...... and physics. This edition includes a new chapter on the useful effects of fast vibrations and many new exercise problems. Written for: Students in mechanical or structural engineering. Keywords: Nonlinear Vibrations, Bifurcations, Chaotic Vibrations, Vibrations and Stability.......About this textbook An ideal text for students that ties together classical and modern topics of advanced vibration analysis in an interesting and lucid manner. It provides students with a background in elementary vibrations with the tools necessary for understanding and analyzing more complex...

  4. Dynamic simulation of friction-induced vibrations in a light railway bogie while curving compared with measurement results

    Science.gov (United States)

    Kurzeck, Bernhard; Hecht, Markus

    2010-12-01

    It is a frequently observed phenomenon that curving of railway vehicles can involve friction-induced oscillations. The study presented in this paper investigates vibrations with a frequency of 80 Hz occurring at a light rail vehicle in Stuttgart in curves with radii between 50 and 200 m. The aim of the investigation was to identify the oscillation and transmission mechanism, and the dominant parameters within this. As the cause could not be clearly identified from the measurements, a multi-body simulation in the time domain was used. The model consisted of both vehicle and track and considered the structural dynamics of the wheelset and bogie frame up to 200 Hz. The system was modelled using the commercial MBS software SIMPACK. The identified model describes the oscillations observed at the real vehicle. The results proved to be useful in minimising the vibrations at the real vehicles.

  5. 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.

  6. Anharmonic asymmetric oscillator: A classical and quantum treatment

    Science.gov (United States)

    Bejarano, J. Díaz; Sánchez, A. Martin; Rodríguez, C. Miró

    1986-11-01

    The nonrelativistic anharmonic-asymmetrical-oscillator (AAO) is studied in full. The classical equation of motion is solved using Jacobi elliptic functions which have both real and imaginary periods. The imaginary period is connected with the imaginary part of the energy in quantum mechanics. The resonances (Siegert states) are calculated in the JWKB approximation.

  7. The Rocker (An Easy Anharmonic Oscillator for Classroom Demonstration)

    Science.gov (United States)

    Lieberherr, Martin

    2013-01-01

    Every instructor should know some easy examples of anharmonic oscillations. The rocking of an empty wine bottle or a slender beer glass is one of those: The angle is not a sinusoidal function of time and the period is not independent of the amplitude, not even for small amplitudes. But care has to be taken that the glass does not slip or rotate…

  8. 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…

  9. 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.

  10. Fractal Theory and Contact Dynamics Modeling Vibration Characteristics of Damping Blade

    Directory of Open Access Journals (Sweden)

    Ruishan Yuan

    2014-01-01

    Full Text Available The contact surface structure of dry friction damper is complicate, irregular, and self-similar. In this paper, contact surface structure is described with the fractal theory and damping blade is simplified as 2-DOF cantilever beam model with lumped masses. By changing the position of the damper, lacing and shroud structure are separately simulated to study vibration absorption effect of damping blade. The results show that both shroud structure and lacing could not only dissipate energy but also change stiffness of blade. Under the same condition of normal pressure and contact surface, the damping effect of lacing is stronger than that of shroud structure. Meanwhile, the effect on changing blade stiffness of shroud structure is stronger than that of lacing. This paper proposed that there is at least one position of the blade, at which the damper dissipates the most vibration energy during a vibration cycle.

  11. Iminopropadienones RN=C=C=C=O and bisiminopropadienes RN=C=C=C=NR: matrix infrared spectra and anharmonic frequency calculations.

    Science.gov (United States)

    Bégué, Didier; Baraille, Isabelle; Andersen, Heidi Gade; Wentrup, Curt

    2013-10-28

    Methyliminopropadienone MeN=C=C=C=O 1a was generated by flash vacuum thermolysis from four different precursors and isolated in solid argon. The matrix-isolation infrared spectrum is dominated by unusually strong anharmonic effects resulting in complex fine structure of the absorptions due to the NCCCO moiety in the 2200 cm(-1) region. Doubling and tripling of the corresponding absorption bands are observed for phenyliminopropadienone PhN=C=C=C=O 1b and bis(phenylimino)propadiene PhN=C=C=C=NPh 9, respectively. Anharmonic vibrational frequency calculations allow the identification of a number of overtones and combination bands as the cause of the splittings for each molecule. This method constitutes an important tool for the characterization of reactive intermediates and unusual molecules by matrix-isolation infrared spectroscopy.

  12. Comparison Study on the Exact Dynamic Stiffness Method for Free Vibration of Thin and Moderately Thick Circular Cylindrical Shells

    Directory of Open Access Journals (Sweden)

    Xudong Chen

    2016-01-01

    Full Text Available Comparison study on free vibration of circular cylindrical shells between thin and moderately thick shell theories when using the exact dynamic stiffness method (DSM formulation is presented. Firstly, both the thin and moderately thick dynamic stiffness formulations are examined. Based on the strain and kinetic energy, the vibration governing equations are expressed in the Hamilton form for both thin and moderately thick circular cylindrical shells. The dynamic stiffness is assembled in a similar way as that in classic skeletal theory. With the employment of the Wittrick-Williams algorithm, natural frequencies of circular cylindrical shells can be obtained. A FORTRAN code is written and used to compute the modal characteristics. Numerical examples are presented, verifying the proposed computational framework. Since the DSM is an exact approach, the advantages of high accuracy, no-missing frequencies, and good adaptability to various geometries and boundary conditions are demonstrated. Comprehensive parametric studies on the thickness to radius ratio (h/r and the length to radius ratio (L/r are performed. Applicable ranges of h/r are found for both thin and moderately thick DSM formulations, and influences of L/r on frequencies are also investigated. The following conclusions are reached: frequencies of moderately thick shells can be considered as alternatives to those of thin shells with high accuracy where  h/r is small and L/r is large, without any observation of shear locking.

  13. 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.

  14. 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...

  15. Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water dimer. II. Infrared spectrum and vibrational dynamics

    DEFF Research Database (Denmark)

    Vendrell, Oriol; Gatti, Fabien; Meyer, Hans-Dieter

    2007-01-01

    the fundamentals and several overtones of the vibrational motion are computed. The spectrum of H5O2+ is shaped to a large extent by couplings of the proton-transfer motion to large amplitude fluxional motions of the water molecules, water bending and water-water stretch motions. These couplings are identified...

  16. Dynamic Vibration Analysis of Heavy Vehicle Truck Transmission Gearbox Housing Using FEA

    Directory of Open Access Journals (Sweden)

    Ashwani Kumar

    2014-09-01

    Full Text Available The main objective of this original research article is to study the loose fixture mounting affect of heavy vehicle transmission gearbox housing. The studies were completed in three phases. In first phase the aim was to find the actual suitable boundary condition. After finding the boundary condition in second phase the fixture bolts were loosened to monitor the affect of looseness and in third phase the positional looseness based study were completed. The looseness of transmission housing causes heavy vibration and noise. In order to prevent this noise and vibration the transmission housing is tightly mounted on the chassis frame using bolts. In our design transmission housing is constraint on chassis frame using 37 bolts. Truck transmission system determines the level of noise together with the chassis, engine and bodywork. Vehicle transmissions under torsional vibration condition caused rattling and clattering noises. Reciprocity Principle was used to determine the failure frequencies for transmission housing. In reciprocity principle gear and shafts are suppressed and all the forces transmitted through the bearings are applied on the empty housing. FEA based ANSYS 14.5 has been used as analysis tool. The free vibration frequency for zero displacement condition varies from 1669 Hz to 2865 Hz and for loose transmission casing frequency varies from 1311 Hz to 3110 Hz. The analysis have theoretical and practical aspects and useful for transmission housing structure optimization.

  17. 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

  18. 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.

  19. 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.

  20. 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

  1. Dynamic Analysis of a non-linear vibrating circular cylindrical shell ...

    African Journals Online (AJOL)

    We investigated in this paper the effect of non-linear vibration of a circular cylindrical shell subject to axially symmetric loading. We consider the approximation of the equation using the regular perturbation technique and thereby solving the resulting linear equation analytically. The result indicates an exponential decay ...

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

    Energy Technology Data Exchange (ETDEWEB)

    Chu, P.M.Y.

    1991-10-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    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 CH3 production from the thermal decomposition of azomethane. Elastic scattering of methyl radical and neon was used to differentiate between the methyl radicals and the residual azomethane in the molecular beam.

  4. 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...

  5. Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Fei [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Nielson, Weston [Univ. of California, Los Angeles, CA (United States); Xia, Yi [Univ. of California, Los Angeles, CA (United States); Ozoliņš, Vidvuds [Univ. of California, Los Angeles, CA (United States)

    2014-10-01

    First-principles prediction of lattice thermal conductivity κL of strongly anharmonic crystals is a long-standing challenge in solid-state physics. Making use of recent advances in information science, we propose a systematic and rigorous approach to this problem, compressive sensing lattice dynamics. Compressive sensing is used to select the physically important terms in the lattice dynamics model and determine their values in one shot. Nonintuitively, high accuracy is achieved when the model is trained on first-principles forces in quasirandom atomic configurations. The method is demonstrated for Si, NaCl, and Cu12Sb4S13, an earth-abundant thermoelectric with strong phonon-phonon interactions that limit the room-temperature κL to values near the amorphous limit.

  6. Vibrations and thermal conductivity in inorganic and polymeric glasses.

    Science.gov (United States)

    Shenogin, Sergei; Bodapati, Arun; Keblinski, Pawel

    2006-03-01

    The mechanism of thermal transport in amorphous materials was studied by means of vibrational mode analysis and classical nonequilibrium molecular dynamics (MD) simulations. We studied four different model systems of (a) Lennard-Jones glass, (b) bead-spring model of an amorphous polymer, (c) amorphous silicon with Stillinger-Weber potential; and (d) all-atom model of glassy polystyrene with PCFF-type force field. For all structures we evaluated thermal conductivity from the harmonic theory of disordered solids [P.B.Allen, and J.L.Feldman, Phys.Rev.B 48, 12581 (1993)] and from direct MD simulations. We found that for all models but polystyrene, the harmonic theory accurately predicts thermal conductivity. By contrast, in the case of polystyrene, only ˜1/2 of thermal conductivity can be explained within the harmonic approximation. Consequently, a major part of the transport has to be attributed to anharmonic coupling between vibrational modes. The reasons for the failure of harmonic theory of disordered solids to model amorphous glassy polymers will be discussed.

  7. 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.

  8. Simulasi Aplikasi Dynamic Vibration Absorber Sebagai Peredam Getaran Pada Mesin Ignitor Cooling Fan Di PT. PJB UP Gresik

    Directory of Open Access Journals (Sweden)

    Cathlea Selly Ersandi

    2013-09-01

    Full Text Available Semua mesin yang sedang beroperasi pasti akan menghasilkan getaran (vibrasi. Namun seiring dengan bertambahnya usia mesin mengakibatkan getaran yang semakin besar dapat menyebabkan kerusakan pada konstruksi mesin itu sendiri dan pondasi yang menopang mesin tersebut. Untuk dapat meredam getaran pada mesin tersebut dapat dilakukan dengan menambahkan peredam getaran untuk meminimalkan gaya eksitasi yang dihasilkan mesin. Salah satu metode peredaman getaran adalah dengan memasangkan Dynamic Vibration Absorber (DVA pada bagian sistem tersebut. Pada tugas akhir ini akan dilakukan simulasi peredaman getaran menggunakan Dynamic Vibration Absorber (DVA pada mesin Ignitor Cooling Fan di PT. PJB UP Gresik. Simulasi dilakukan dengan mengubah nilai parameter DVA yaitu m, k dan c sehingga didapatkan respon sistem yang terbaik yakni memiliki nilai amplitudo simpangan yang paling rendah. Berdasarkan simulasi yang telah dilakukan diketahui bahwa semakin besar nilai massa maka semakin kecil amplitudo, sebaliknya semakin besar nilai konstanta pegas (k dan redaman (c maka semakin besar nilai amplitudonya. Respon optimumnya berada nilai amplitudo simpangan terendah 0,286. Nilai parameter getaran pada respon tersebut adalah pada massa (M 500 kg, konstanta pegas (k 3000 N/m dan redaman (c 400 N.s/m. Dimana pada nilai paremeter tersebut dapat menurunkan amplitudo simpangan sebesar 63,84%.

  9. Molecular dynamics simulation studies of dielectric response and vibrational energy relaxation in photoactive yellow protein and green fluorescent protein

    Science.gov (United States)

    Xu, Yao; Gnanasekaran, Ramachandran; Leitner, David

    2012-02-01

    The first step in the photocycle of many proteins involves conformational change of a chromophore or a charge transfer reaction following photoexcitation. To explore the response of the protein and solvent environment to photoexcitation of the chromophore in photoactive yellow protein (PYP) and green fluorescent protein (GFP) we carried out molecular dynamics simulations of the dielectric response and vibrational energy relaxation (VER) from the chromophore to the protein and solvent. In PYP the time scale of the protein response, mainly contributed by Tyr42 and Glu46, to photoexcitation appears prominently between 0.1 and 0.3 picoseconds. The frequency-dependent VER rate also reveals dynamic coupling between the chromophore and residues that hydrogen bond to it. Resonances in the VER rate appear at frequencies comparable to the oscillations observed in recent fluorescence decay studies. In GFP, which undergoes excited state proton transfer about 10 ps following photoexcitation that may be assisted by specific chromophore vibrations, both the protein and water molecules inside the β-barrel surrounding the chromophore mediate the dielectric response.

  10. 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.

  11. Dirac bound states of anharmonic oscillator in external fields

    Energy Technology Data Exchange (ETDEWEB)

    Hamzavi, Majid, E-mail: majid.hamzavi@gmail.com [Department of Physics, University of Zanjan, Zanjan (Iran, Islamic Republic of); Ikhdair, Sameer M., E-mail: sikhdair@gmail.com [Department of Physics, Faculty of Science, an-Najah National University, Nablus, West Bank, Palestine (Country Unknown); Department of Electrical and Electronic Engineering, Near East University, 922022 Nicosia, Northern Cyprus, Mersin 10 (Turkey); Falaye, Babatunde J., E-mail: fbjames11@physicist.net [Theoretical Physics Section, Department of Physics, University of Ilorin, P. M. B. 1515, Ilorin (Nigeria)

    2014-02-15

    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.

  12. 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

  13. 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

  14. The Microgravity Vibration Isolation Mount: A Dynamic Model for Optimal Controller Design

    Science.gov (United States)

    Hampton, R. David; Tryggvason, Bjarni V.; DeCarufel, Jean; Townsend, Miles A.; Wagar, William O.

    1997-01-01

    Vibration acceleration levels on large space platforms exceed the requirements of many space experiments. The Microgravity Vibration Isolation Mount (MIM) was built by the Canadian Space Agency to attenuate these disturbances to acceptable levels, and has been operational on the Russian Space Station Mir since May 1996. It has demonstrated good isolation performance and has supported several materials science experiments. The MIM uses Lorentz (voice-coil) magnetic actuators to levitate and isolate payloads at the individual experiment/sub-experiment (versus rack) level. Payload acceleration, relative position, and relative orientation (Euler-parameter) measurements are fed to a state-space controller. The controller, in turn, determines the actuator currents needed for effective experiment isolation. This paper presents the development of an algebraic, state-space model of the MIM, in a form suitable for optimal controller design.

  15. 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'.

  16. 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.

  17. 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.

  18. 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.

  19. 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

  20. 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

  1. 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.

  2. Generation of sub-30-fs microjoule mid-infrared pulses for ultrafast vibrational dynamics at solid/liquid interfaces.

    Science.gov (United States)

    Boulesbaa, Abdelaziz; Isaienko, Oleksandr; Tuladhar, Aashish; Borguet, Eric

    2013-12-01

    We describe temporal compression of ultrabroadband, few microjoule mid-infrared (mid-IR) pulses from a noncollinear optical parametric amplifier (NOPA) employed in a sum-frequency generation (SFG) vibrational spectroscopic system, operating in total-internal-reflection geometry. The propagation of the mid-IR beam through optical materials results in a significant temporal chirp at the probed interface, which is analyzed and corrected by properly managing the total dispersion of materials introduced into the mid-IR beam path. By employing the simultaneous spatial and temporal focusing of the broadband infrared pulses at the probed interface, we achieve a sub-50-fs full width at half-maximum (FWHM) for the instrument response function, measured via SFG cross correlation of the ultrashort mid-IR pulses with an ultrashort (~30 fs) near-IR pulse from a synchronized, independently tunable NOPA. From the SFG cross-correlation FWHM, we extract a sub-30-fs mid-IR pulse duration, making it a suitable SFG spectroscopic system to investigate vibrational dynamics in hydrogen-bonded systems at interfaces.

  3. 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.

  4. 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.)

  5. Raman spectroscopic and low-temperature calorimetric investigation of the low-energy vibrational dynamics of hen egg-white lysozyme

    Science.gov (United States)

    Crupi, C.; D'Angelo, G.; Wanderlingh, U.; Vasi, C.

    2011-05-01

    The low-frequency vibrational dynamics of chicken hen egg-white lysozyme were investigated using Raman spectroscopy and low-temperature calorimetry. An amorphous-like behaviour of low-frequency dynamics was observed in this protein. By using inelastic light scattering data and resorting to a fitting procedure, the low-temperature specific heat trend was theoretically reproduced, confirming that, as in disordered systems, the same low-energy excitations give rise to the observed anomalies in low-frequency vibrational and low-temperature thermal properties. A further study of polarised and depolarised Raman spectra has allowed us to infer information about the symmetry of these modes. The frequency dependence of the light-vibrational coupling constant has also been analysed.

  6. 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.

  7. 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.

  8. 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.

  9. 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

  10. 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

  11. Detecting Molecular Rotational Dynamics Complementing the Low-Frequency Terahertz Vibrations in a Zirconium-Based Metal-Organic Framework

    Science.gov (United States)

    Ryder, Matthew R.; Van de Voorde, Ben; Civalleri, Bartolomeo; Bennett, Thomas D.; Mukhopadhyay, Sanghamitra; Cinque, Gianfelice; Fernandez-Alonso, Felix; De Vos, Dirk; Rudić, Svemir; Tan, Jin-Chong

    2017-06-01

    We show clear experimental evidence of cooperative terahertz (THz) dynamics observed below 3 THz (˜100 cm-1 ), for a low-symmetry Zr-based metal-organic framework structure, termed MIL-140A [ZrO (O2C-C 6H4-CO2) ]. Utilizing a combination of high-resolution inelastic neutron scattering and synchrotron radiation far-infrared spectroscopy, we measured low-energy vibrations originating from the hindered rotations of organic linkers, whose energy barriers and detailed dynamics have been elucidated via ab initio density functional theory calculations. The complex pore architecture caused by the THz rotations has been characterized. We discovered an array of soft modes with trampolinelike motions, which could potentially be the source of anomalous mechanical phenomena such as negative thermal expansion. Our results demonstrate coordinated shear dynamics (2.47 THz), a mechanism which we have shown to destabilize the framework structure, in the exact crystallographic direction of the minimum shear modulus (Gmin ).

  12. 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

  13. Strong-field dissociation dynamics of NO2+: A multiphoton electronic or vibrational excitation?

    Science.gov (United States)

    Jochim, Bethany; Zohrabi, M.; Ablikim, U.; Gaire, B.; Anis, F.; Carnes, K. D.; Esry, B. D.; Ben-Itzhak, I.; Wells, E.; Uhlíková, T.

    2013-05-01

    We utilize a 3-D momentum imaging technique to study laser-induced dissociation of a metastable NO2+ beam into N++ O+. Using an estimated initial vibrational population, measured kinetic energy release and angular distribution spectra, and time-dependent Schrödinger equation calculations, we identify the most likely dissociation pathways. While lower intensity pulses (process underlying this highly-aligned feature is a multiphoton permanent dipole transition solely within the electronic ground state, leading to its continuum. Supported by the DOE Chemical Sciences, Geosciences, and Biosciences Division, Office of Science. BJ also by NSF (PHY-0851599) and DOE SCGF (DE-AC05-06OR23100), BJ and EW by NSF (PHY-0969687), and TU by GACR and MetaCentrum.

  14. 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

  15. 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.

  16. The harmonic and anharmonic oscillator in classical stochastic electrodynamics

    International Nuclear Information System (INIS)

    Moore, S.M.; Ramirez, J.A.

    1981-01-01

    The sensitivity of the spectral density and the correlation of the harmonic oscillator to the charge distribution is examined in the context of classical stochastic electrodynamics. While the first exhibits some degree of sensitivity, the second exhibits none in the limit of zero charge. Thus, a comparison can be made with nonrelativistic quantum mechanics independent of the charge distribution. In the same spirit, the anharmonic oscillator is examined. In the limit of zero charge, it is shown that classical stochastic electrodynamics qualitatively agrees with quantum mechanics, but ambiguities make a quantitative comparison difficult. In an appendix, the oscillator approximation to the hydrogen atom is briefly discussed. (author)

  17. Random electrodynamics of nonlinear system: Part I -- Quartic anharmonic oscillator

    International Nuclear Information System (INIS)

    Sachidanandam, S.; Raghavacharyulu, I.V.V.

    1983-01-01

    A successful extension of the classical techniques of Random Electrodynamics to nonlinear microsystems is still not obtained in the literature. A beginning is made in this direction in this paper. The quartic anharmonic oscillator is studied as an illustrative example. By extending one of the approximation methods employed in the study of deterministic nonlinear systems to stochastic nonlinear systems, properties quite close to those given by the quantum mechanical description are obtained. The results partly dispel the doubts raised by Claverie and others in the validity of Random Electrodynamics in the description of nonlinear microsystems. (author)

  18. Nonlinear Absorptions in Liquids Studied by Laser - Anharmonic Thermal Gratings.

    Science.gov (United States)

    Zhu, Xiao-Rong

    In an absorbing medium, nonlinear absorption at a crossed-beam interference pattern creates, through absorptive heating, a temperature modulation containing harmonics of the spatial frequency of the excitation interference pattern, and the temperature dependence of the refractive index then results in an anharmonic volume index grating. A probe beam incident at the Bragg angle for a given spatial harmonic grating will produce a single diffraction order. By measuring the excitation intensity dependence of diffraction efficiencies at several Bragg angles, one can distinguish between various mechanisms of nonlinear absorption. In this dissertation, nonlinear absorption by organic molecules in liquids, with a focus on the sequential two-step absorption, has been studied by a laser-induced anharmonic thermal grating techniques. The nonlinear absorption of all-trans- beta-carotene, a biologically important natural product, in liquids is first investigated, and the results indicate that nonlinear absorption of beta -carotene in hexane is caused by the excited-state absorption, and while the saturation observed in chloroform is due to formation of a long-lived photoisomer. The effect of photoisomerization on saturated absorption of the cyanine laser dye DODCI in alcohols is then examined. It is found that the weaker absorption by the photoisomer and reverse -photoisomerization have made saturation of optical absorption of DODCI difficult. A general numerical method is developed for the first time to treat rigorously the problem of diffraction from anharmonic Gaussian volume gratings. It shows that the previously developed quasi-plane wave approximation (QPWA) theory is valid only at the weak saturation limit for a saturation absorption model. Finally, anomalous dependence of diffraction intensities on the excitation intensity for two tricarbocyanine dyes is observed. A careful analysis shows that it is caused by diffraction from multiple thermal gratings with a 180^ circ

  19. 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.

  20. Evaluation of seismic characteristic of cylindrical water storage tank by vibration test. Dependence of dynamic fluid pressure distribution on input acceleration

    International Nuclear Information System (INIS)

    Maekawa, Akira; Shimizu, Yasutaka; Suzuki, Michiaki; Fujita, Katsuhisa

    2004-01-01

    Large-scale cylindrical water storage tanks with a large ratio of radius to thickness, which means they have thin walls, cause the coupling vibration with the fluid stored in a tank and the tank structure itself. It is important for the seismic-proof design of the water storage tanks to investigate the mechanism and the influence of this coupling vibration. This paper describes the results of a vibration test with a 1/10th scale reduced model of a large scale industrial cylindrical water storage tank, and also refers to the dependence of the dynamic fluid pressure distribution on input acceleration and its influence on the seismic-proof design. First, a seismic excitation experiment was performed for the scale model tank. Secondly, a large amplitude excitation experiment was conducted using sinusoidal wave of the input excitation by various magnitude. Finally, the dynamic fluid pressure distribution, shear force and bending moment measured by the test were compared with the calculation results of the present methods of the seismic-proof design. The results of the vibration test showed the dependence of the dynamic fluid pressure distribution on the input acceleration which meant that the magnitude and the distribution of the measured pressure fluctuate non-linearly. Taking the influence of the varying pressure of the ovaling vibration on the dynamic fluid pressure distribution into consideration, it was found that the measured values of the dynamic fluid pressure distribution were approximately equaled to the calculated ones. The shearing and bending moment of the tanks, which were important on the seismic-proof design evaluation, were in approximate accordance with the results of the present methods regardless of the magnitude of the input acceleration. (author)

  1. Concerning the use of the variational method in statistical mechanics of anharmonic sytems

    International Nuclear Information System (INIS)

    Tsallis, C.; Valle, J.W.F.

    1977-09-01

    The use of the variational method to discuss quantum statistical mechanics of anharmonic system 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 [pt

  2. Enhanced Vibrational Echo Correlation Spectrometer for the Study of Molecular Dynamics, Structures, and Analytical Applications

    National Research Council Canada - National Science Library

    Fayer, Michael D

    2006-01-01

    ... of a wavelength of light obtained. The instrument has been used make the first measurements of ultrafast chemical exchange, making in possible to study fast solute solvent complex dynamics and isomerization in room temperature...

  3. 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.

  4. Study of the relaxational and vibrational dynamics of bioprotectant glass-forming mixtures by neutron scattering and molecular dynamics simulation

    Science.gov (United States)

    Magazú, S.; Migliardo, F.; Affouard, F.; Descamps, M.; Telling, M. T. F.

    2010-05-01

    In this work inelastic neutron scattering (INS) and quasielastic neutron scattering (QENS) data, collected at different temperature values by the OSIRIS and IRIS spectrometers at the ISIS Facility (Rutherford Appleton Laboratory, Oxford, UK) on mixtures of two glass-forming bioprotectant systems, i.e., trehalose and glycerol, as a function of concentration are presented. The data analyses show that the fast local dynamics, measured by INS, as well as the diffusive dynamics, measured by QENS, exhibit in the investigated mixtures a switching-off maximum in the same concentration range corresponding to a very low glycerol content. This effect can be accounted for by a not-ideal mixing process of the pure constituents due to an increased hydrogen bonding network strength. The experimental studies are completed by molecular dynamics simulation findings.

  5. 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.)

  6. 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.

  7. 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.

  8. Dynamic modelling of a one-stage spur gear system and vibration-based tooth crack detection analysis

    Science.gov (United States)

    Mohammed, Omar D.; Rantatalo, Matti; Aidanpää, Jan-Olov

    2015-03-01

    For the purpose of simulation and vibration-based condition monitoring of a geared system, it is important to model the system with an appropriate number of degrees of freedom (DOF). In earlier papers several models were suggested and it is therefore of interest to evaluate their limitations. In the present study a 12 DOF gear dynamic model including a gyroscopic effect was developed and the equations of motions were derived. A one-stage reduction gear was modelled using three different dynamic models (with 6, 8 and 8 reduced to 6 DOF), as well as the developed model (with 12 DOF), which is referred as the fourth model in this paper. The time-varying mesh stiffness was calculated, and dynamic simulation was then performed for different crack sizes. Time domain scalar indicators (the RMS, kurtosis and the crest factor) were applied for fault detection analysis. The results of the first model show a clearly visible difference from those of the other studied models, which were made more realistic by including two more DOF to describe the motor and load. Both the symmetric and the asymmetric disc cases were studied using the fourth model. In the case of disc symmetry, the results of the obtained response are close to those obtained from both the second and third models. Furthermore, the second model showed a slight influence from inter-tooth friction, and therefore the third model is adequate for simulating the pinion's y-displacement in the case of the symmetric disc. In the case of the asymmetric disc, the results deviate from those obtained in the symmetric case. Therefore, for simulating the pinion's y-displacement, the fourth model can be considered for more accurate modelling in the case of the asymmetric disc.

  9. Infrared Spectrum of Toluene: Comparison of Anharmonic Isolated-Molecule Calculations and Experiments in Liquid Phase and in a Ne Matrix.

    Science.gov (United States)

    Knaanie, Roie; Šebek, Jiří; Tsuge, Masashi; Myllys, Nanna; Khriachtchev, Leonid; Räsänen, Markku; Albee, Brian; Potma, Eric O; Gerber, R Benny

    2016-05-19

    First-principles anharmonic calculations are carried out for the CH stretching vibrations of isolated toluene and compared with the experimental infrared spectra of isotopologues of toluene in a Ne matrix at 3 K and of liquid toluene at room temperature. The calculations use the vibrational self-consistent field method and the B3LYP potential surface. In general, good agreement is found between the calculations and experiments. However, the spectrum of toluene in a Ne matrix is more complicated than that predicted theoretically. This distinction is discussed in terms of matrix-site and resonance effects. Interestingly, the strongest peak in the CH stretching spectrum has similar widths in the liquid phase and in a Ne matrix, despite the very different temperatures. Implications of this observation to the broadening mechanism are discussed. Finally, our results show that the B3LYP potential offers a good description of the anharmonic CH stretching band in toluene, but a proper description of matrix-site and resonance effects remains a challenge.

  10. 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.

  11. The methodology of the vibrational separating machines bearing structure rigidity optimization and the actuating mechanism parts dynamic forces determination

    Directory of Open Access Journals (Sweden)

    Piven Valeriy

    2016-01-01

    Full Text Available The reciprocal motions at the vibrational separating machines of the sieving trunks, transmitted from the actuating mechanism, vibrate frame. The Frame weaving is put over the sieving trunks weaving, disturbing the optimal mode of operation. Therefore, for the bearing structures of separating machines vibration decrease it is necessary to optimize its structures and characteristics of the actuating mechanism, which would provide the minimal mass with the necessarily frame rigidity.

  12. 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

  13. 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

  14. 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.

  15. 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.

  16. Numerical tests of a fixed vibrational basis/gaussian bath theory for small molecule dynamics in low-temperature media.

    Science.gov (United States)

    Chapman, Craig T; Cheng, Xiaolu; Cina, Jeffrey A

    2011-04-28

    A recently framed quantum/semiclassical treatment for the internal nuclear dynamics of a small molecule and the induced small-amplitude coherent motion of a low-temperature host medium (Chapman, C. T.; Cina, J. A. J. Chem. Phys.2007,127, 114502) is further analyzed and subjected to initial tests of its numerical implementation. In the illustrative context of a 1D system interacting with a 1D medium, we rederive the fixed vibrational basis/gaussian bath (FVB/GB) equations of motion for the parameters defining the gaussian bath wave packet accompanying each of the energy eigenkets of the quantum mechanical system. The conditions of validity for the gaussian-bath approximation are shown to coincide with those supporting approximate population conservation. We perform initial numerical tests of the FVB/GB scheme and illustrate the semiclassical description it provides of coherent motion in the medium by comparing its predictions with the exact results for a high-frequency system harmonic oscillator bilinearly coupled to a lower-frequency bath oscillator. Linear vibronic absorption spectra or, equivalently, ultrafast wave packet interferometry signals are shown to be readily and accurately calculable within the FVB/GB framework.

  17. Vibron hopping and bond anharmonicity in hot dense hydrogen

    Science.gov (United States)

    Feldman, J. L.; Johnson, J. Karl; Hemley, Russell J.

    2009-02-01

    The Raman-active vibron of dense hydrogen has been shown to exhibit unexpected changes as a function of pressure and temperature to above 100GPa. To understand these results we have performed supercell-based calculations using Van Kranendonk theory taking into account the renormalization of the hopping parameter by the lattice vibrations. We find that the major temperature dependence at this level of theory comes from the differences in populations of rotational states. The theory provides a fair description of the experimental results up to 70GPa. We examine in detail a number of assumptions made in the application of the Van Kranendonk model to hydrogen as a function of pressure and temperature. We also present results of hybrid path integral molecular dynamics calculations in the fluid state at a low pressure (7GPa) near the melting temperature. An amorphous-solid model of the fluid predicts that the Raman vibron frequencies change little upon melting, in agreement with experiment. The Van Kranendonk theory with fixed rotational identities of the molecules tends to predict more peaks in the Raman spectrum than are observed experimentally.

  18. 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.

  19. Sound attenuation and anharmonic damping in solids with correlated disorder

    Directory of Open Access Journals (Sweden)

    W. Schirmacher

    2010-01-01

    Full Text Available We study via self-consistent Born approximation a model for sound waves in a disordered environment, in which the local fluctuations of the shear modulus G are spatially correlated with a certain correlation length ξ. The theory predicts an enhancement of the density of states over Debye's ω2 law (boson peak whose intensity increases for increasing correlation length, and whose frequency position is shifted downwards as 1/ξ. Moreover, the predicted disorder-induced sound attenuation coefficient Γ(k obeys a universal scaling law ξ Γ(k = f(kξ for a given variance of G. Finally, the inclusion of the lowest-order contribution to the anharmonic sound damping into the theory allows us to reconcile apparently contradictory recent experimental data in amorphous SiO2.

  20. Anharmonic Materials and Thermoelasticity at High Temperatures and Pressures

    Science.gov (United States)

    Orlikowski, Daniel

    2005-03-01

    For large-scale constitutive strength models, the shear modulus is typically assumed to be linearly dependent on temperature. However, for materials compressed along or beyond the Hugoniot into high pressure and temperature regimes where there is no experimental measurement or very little, accurate and validated models must be used. To this end, we have investigated and compared, as a function of temperature (Steinberg-Guinan strength model. These results give an indication that anharmonic effects are negligible in tantalum but not in molybdenum for high pressures and temperatures up to melt. This work was performed under the auspices of the U.S. Department of Energy by the University of California Lawrence Livermore National Laboratory under contract W-7405-Eng-48.

  1. Approximation methods for the partition functions of anharmonic systems

    Energy Technology Data Exchange (ETDEWEB)

    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.

  2. Modeling and Dynamic Properties of a Four-Parameter Zener Model Vibration Isolator

    Directory of Open Access Journals (Sweden)

    Wen-ku Shi

    2016-01-01

    Full Text Available To install high-performance isolators in a limited installation space, a novel passive isolator based on the four-parameter Zener model is proposed. The proposed isolator consists of three major parts, namely, connecting structure, sealing construction, and upper and lower cavities, all of which are enclosed by four segments of metal bellows with the same diameter. The equivalent stiffness and damping model of the isolator are derived from the dynamic stiffness of the isolation system. Experiments are conducted, and the experiment error is analyzed. Test results verify the validity of the model. Theoretical analysis and numerical simulation reveal that the stiffness and damping of the isolator have multiple properties with different exciting amplitudes and structural parameters. In consideration of the design of the structural parameter, the effects of exciting amplitude, damp channel diameter, equivalent cylinder diameter of cavities, sum of the stiffness of the bellows at the end of the isolator, and length of damp channel on the dynamic properties of the isolator are discussed comprehensively. A design method based on the parameter sensitivity of the isolator’s design parameter is proposed. Thus, the novel isolator can be practically applied to engineering and provide a significant contribution in the field.

  3. 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.

  4. 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.

  5. Quantum dynamics study of fulvene double bond photoisomerization: The role of intramolecular vibrational energy redistribution and excitation energy

    Energy Technology Data Exchange (ETDEWEB)

    Blancafort, Lluis [Institut de Quimica Computacional, Department de Quimica, Universitat de Girona, Campus de Montilivi, 17071 Girona (Spain); Gatti, Fabien [CTMM, Institut Charles Gerhardt Montpellier (UMR 5253), CC 1501, Universite Montpellier 2, 34095 Montpellier Cedex 05 (France); Meyer, Hans-Dieter [Theoretische Chemie, Ruprecht-Karls-Universitaet, Im Neuenheimer Feld 229, 69120 Heidelberg (Germany)

    2011-10-07

    The double bond photoisomerization of fulvene has been studied with quantum dynamics calculations using the multi-configuration time-dependent Hartree method. Fulvene is a test case to develop optical control strategies based on the knowledge of the excited state decay mechanism. The decay takes place on a time scale of several hundred femtoseconds, and the potential energy surface is centered around a conical intersection seam between the ground and excited state. The competition between unreactive decay and photoisomerization depends on the region of the seam accessed during the decay. The dynamics are carried out on a four-dimensional model surface, parametrized from complete active space self-consistent field calculations, that captures the main features of the seam (energy and locus of the seam and associated branching space vectors). Wave packet propagations initiated by single laser pulses of 5-25 fs duration and 1.85-4 eV excitation energy show the principal characteristics of the first 150 fs of the photodynamics. Initially, the excitation energy is transferred to a bond stretching mode that leads the wave packet to the seam, inducing the regeneration of the reactant. The photoisomerization starts after the vibrational energy has flowed from the bond stretching to the torsional mode. In our propagations, intramolecular energy redistribution (IVR) is accelerated for higher excess energies along the bond stretch mode. Thus, the competition between unreactive decay and isomerization depends on the rate of IVR between the bond stretch and torsion coordinates, which in turn depends on the excitation energy. These results set the ground for the development of future optical control strategies.

  6. Quantum dynamics study of fulvene double bond photoisomerization: The role of intramolecular vibrational energy redistribution and excitation energy

    International Nuclear Information System (INIS)

    Blancafort, Lluis; Gatti, Fabien; Meyer, Hans-Dieter

    2011-01-01

    The double bond photoisomerization of fulvene has been studied with quantum dynamics calculations using the multi-configuration time-dependent Hartree method. Fulvene is a test case to develop optical control strategies based on the knowledge of the excited state decay mechanism. The decay takes place on a time scale of several hundred femtoseconds, and the potential energy surface is centered around a conical intersection seam between the ground and excited state. The competition between unreactive decay and photoisomerization depends on the region of the seam accessed during the decay. The dynamics are carried out on a four-dimensional model surface, parametrized from complete active space self-consistent field calculations, that captures the main features of the seam (energy and locus of the seam and associated branching space vectors). Wave packet propagations initiated by single laser pulses of 5-25 fs duration and 1.85-4 eV excitation energy show the principal characteristics of the first 150 fs of the photodynamics. Initially, the excitation energy is transferred to a bond stretching mode that leads the wave packet to the seam, inducing the regeneration of the reactant. The photoisomerization starts after the vibrational energy has flowed from the bond stretching to the torsional mode. In our propagations, intramolecular energy redistribution (IVR) is accelerated for higher excess energies along the bond stretch mode. Thus, the competition between unreactive decay and isomerization depends on the rate of IVR between the bond stretch and torsion coordinates, which in turn depends on the excitation energy. These results set the ground for the development of future optical control strategies.

  7. 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.

  8. 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...

  9. 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...... geometry and the vibration modes are in very good agreement with the results of density functional theory calculations....

  10. 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.

  11. 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

  12. Evaluation of Flow-Induced Dynamic Stress and Vibration of Volute Casing for a Large-Scale Double-Suction Centrifugal Pump

    Directory of Open Access Journals (Sweden)

    Fu-Jun Wang

    2013-01-01

    Full Text Available The transient analysis was carried out to investigate the dynamic stress and vibration of volute casing for a large double-suction centrifugal pump by using the transient fluid-structure interaction theory. The flow pulsations at flow rate ranging from 60% to 100% of the nominal flow rate (Qd were taken as the boundary conditions for FEM analysis of the pump volute casing structure. The results revealed that, for all operating conditions, the maximum stress located at the volute tongue region, whereas the maximum vibration displacement happened close to the shaft hole region. It was also found that the blade passing frequency and its harmonics were dominant in the variations of dynamic stress and vibration displacement. The amplitude of the dominant frequency for the maximum stress detected at 0.6 Qd was 1.14 times that at Qd, lower than the related difference observed for pressure fluctuations (3.23 times. This study provides an effective method to quantify the flow-induced structural dynamic characteristics for a large-scale double-suction pump. It can be used to direct the hydraulic and structural design and stable operation, as well as fatigue life prediction for large-scale pumps.

  13. 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.

  14. Final Technical Report Structural Dynamics in Complex Liquids Studied with Multidimensional Vibrational Spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Tokmakoff, Andrei [Univ. of Chicago, IL (United States); Fiechtner, Gregory J. [Univ. of Chicago, IL (United States)

    2015-12-10

    This grant supported work in the Tokmakoff lab at the University of Chicago aimed at understanding the fundamental properties of water at a molecular level, and how water participates in proton transport in aqueous media. The physical properties of water and aqueous solutions are inextricably linked with efforts to develop new sustainable energy sources. Energy conversion, storage, and transduction processes, particularly those that occur in biology and soft matter, make use of water for the purpose of storing and moving charge. Water’s unique physical and chemical properties depend on the ability of water molecules to participate in up to four hydrogen bonds, and the rapid fluctuations and ultrafast energy dissipation of its hydrogenbonded networks. Our work during the grant period led to advances in four areas: (1) the generation of short pulses of broadband infrared light (BBIR) for use in time-resolved twodimensional spectroscopy (2D IR), (2) the investigation of the spectroscopy and transport of excess protons in water, (3) the study of aqueous hydroxide to describe the interaction of the ion and water and the dynamics of proton transfer, and (4) the coupled motion of water and its hydrogen-bonding solutes.

  15. 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.

  16. Vibrational relaxation dynamics of SD molecules in As{sub 2}S{sub 3}: Observation of an anomalous isotope effect

    Energy Technology Data Exchange (ETDEWEB)

    Engholm, J.R.; Happek, U. [Univ. of Georgia, Athens, GA (United States); Rella, C.W. [Stanford Univ., CA (United States)] [and others

    1995-12-31

    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-law{close_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{sup 9} sec{sup -1}, which are a factor of 2 lower than those found for the isotope molecule SH (at a frequency of about 2500 cm{sup - 1}) in the same host{sup 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-Law{close_quotes} and emphasize the importance of the molecule - host coupling in the relaxation dynamics.

  17. 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.

  18. 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......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...... and their derivation, thus stimulating them to write interactive and dynamic programs to analyze instability and vibrational modes....

  19. 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.

  20. Application of the Vibration Analysis of Linear Systems with Time-Periodic Coefficients to the Dynamics of a Rolling Tyre

    Science.gov (United States)

    CAMPANAC, P.; NONAMI, K.; DUHAMEL, D.

    2000-03-01

    In this article, theories of rolling tyre vibrations are presented. In previous publications, tread pattern was neglected and authors have studied vibrations in smooth tyres. When heterogeneity caused by a tread pattern on the tyre belt is introduced, it is shown that vibrations can be described by linear equations with time periodic coefficients. Firstly, the perturbation method is applied for a nearly smooth tyre, and the “self-excitation” phenomenon, a general feature in time periodic linear systems, is illustrated with the semi-analytic expressions obtained. Then, the generalization to a strong heterogeneity is achieved using the Bloch wave theory. This theoretical background suggests the decomposition of experimental data of noise in time signals for a given phase as compared to the wheel rotation. Finally, an effective method for numerical computations of vibrations is proposed; it uses the Floquet theory, a consequence of the Bloch theory. Finite element formulation and algorithm are derived for the heterogeneous “circular ring model”.

  1. 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.

  2. NONLINEAR DYNAMICS OF A VIBRATION-BASED ENERGY HARVESTING SYSTEM USING PIEZOELECTRIC AND SHAPE MEMORY ALLOY ELEMENTS

    OpenAIRE

    Adeodato, Arthur; Monteiro, Luciana Loureiro da Silva; Monteiro Junior, Paulo Cesar da Camara; Viola, Flavio Maggessi; Oliveira, Sergio Almeida; Pacheco, Pedro Manuel Calas Lopes; Savi, Marcelo Amorim

    2017-01-01

    Abstract. Energy harvesting is the conversion of available mechanical vibration energy into electrical energy that can be employed for different purposes. Several works have investigated the development of linear vibration energy harvesters that are efficient in a very narrow bandwidth around the fundamental resonance frequency. Nowadays, many researches have included different kinds of nonlinearities to expand the bandwidth of the energy harvesters. This paper deals with the use of smart mat...

  3. 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.

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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

  10. 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.

  11. 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.

  12. First-principles momentum distributions and vibrationally corrected permittivities of hexagonal and cubic ice

    Science.gov (United States)

    Engel, Edgar A.; Li, Yuting; Needs, Richard J.

    2018-02-01

    Three-dimensionally resolved proton momentum distributions and end-to-end distributions have been calculated for hexagonal and cubic water ice. First-principles quantum nuclear wave functions have been used to investigate the impact of vibrational anisotropy, anharmonicity, proton and stacking disorder, temperature, and pressure on these distributions. Moreover, the effects of vibrations on the electronic density in hexagonal ice are shown to lead to a 5% vibrational correction with respect to the static-lattice optical permittivity, and proton disorder is found to be crucial in explaining its experimentally observed temperature dependence.

  13. 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

    2017-10-01

    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 CCl4 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 6500-4000 cm- 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.

  14. 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.

  15. Anharmonic onsets in polypeptides revealed by neutron scattering: experimental evidences and quantitative description of energy resolution dependence.

    Science.gov (United States)

    Schiró, Giorgio

    2013-01-01

    Neutron scattering measurements on protein powders reveal two deviations from harmonic dynamics at low temperature, whose molecular origin, physical nature and biological relevance are still matter of discussion. In this study we present a new experimental and theoretical approach to evidence the resolution dependence of anharmonic onsets: the use of strategically selected homomeric polypeptides allows revealing the exact resolution dependence; a two-site energy landscape model, where resolution effects are explicitly taken into account, is able to interpret quantitatively the experimental data in terms of energy landscape parameters. The energetic description provided by this analysis, together with recent experimental evidences obtained on chemically and structurally different peptide systems, allows us to connect the protein/water energy landscape structure with the two-wells water interaction potential proposed to explain the low-density→high-density liquid-liquid transition observed in supercooled water. Copyright © 2013 Elsevier B.V. All rights reserved.

  16. 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.

  17. 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

  18. 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.

  19. Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data

    Science.gov (United States)

    Chen, Chen; Arntsen, Christopher; Voth, Gregory A.

    2017-10-01

    Incorporation of quantum mechanical electronic structure data is necessary to properly capture the physics of many chemical processes. Proton hopping in water, which involves rearrangement of chemical and hydrogen bonds, is one such example of an inherently quantum mechanical process. Standard ab initio molecular dynamics (AIMD) methods, however, do not yet accurately predict the structure of water and are therefore less than optimal for developing force fields. We have instead utilized a recently developed method which minimally biases AIMD simulations to match limited experimental data to develop novel multiscale reactive molecular dynamics (MS-RMD) force fields by using relative entropy minimization. In this paper, we present two new MS-RMD models using such a parameterization: one which employs water with harmonic internal vibrations and another which uses anharmonic water. We show that the newly developed MS-RMD models very closely reproduce the solvation structure of the hydrated excess proton in the target AIMD data. We also find that the use of anharmonic water increases proton hopping, thereby increasing the proton diffusion constant.

  20. A ballistic laser gravimeter for a symmetrical measurement method with the inductive-dynamic catapult and auto-seismic vibration preventing

    OpenAIRE

    Bolyukh, V. F.; Omelchenko, A.; Vinnichenko, A. I.

    2016-01-01

    A ballistic laser gravimeter (BLG) with a symmetrical measurement method of the gravity acceleration (GA) is considered. Special treatment is given to the problem of eliminating the measurement error due throw of the catapult when it speeds up the test body (TB). It is possible to decrease the indicated errors thanks to the use of the induction and dynamic catapult. However, a short-term boost catapult generates vibrations of the basement (i.e. a pillar) and the mechanical elements of the gra...

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

    Science.gov (United States)

    Hanson-Heine, Magnus W. D.

    2015-10-01

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

  2. 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

  3. Dynamic forces over the interface between a seated human body and a rigid seat during vertical whole-body vibration.

    Science.gov (United States)

    Liu, Chi; Qiu, Yi; Griffin, Michael J

    2017-08-16

    Biodynamic responses of the seated human body are usually measured and modelled assuming a single point of vibration excitation. With vertical vibration excitation, this study investigated how forces are distributed over the body-seat interface. Vertical and fore-and-aft forces were measured beneath the ischial tuberosities, middle thighs, and front thighs of 14 subjects sitting on a rigid flat seat in three postures with different thigh contact while exposed to random vertical vibration at three magnitudes. Measures of apparent mass were calculated from transfer functions between the vertical acceleration of the seat and the vertical or fore-and-aft forces measured at the three locations, and the sum of these forces. When sitting normally or sitting with a high footrest, vertical forces at the ischial tuberosities dominated the vertical apparent mass. With feet unsupported to give increased thigh contact, vertical forces at the front thighs were dominant around 8Hz. Around 3-7Hz, fore-and-aft forces at the middle thighs dominated the fore-and-aft cross-axis apparent mass. Around 8-10Hz, fore-and-aft forces were dominant at the ischial tuberosities with feet supported but at the front thighs with feet unsupported. All apparent masses were nonlinear: as the vibration magnitude increased the resonance frequencies decreased. With feet unsupported, the nonlinearity in the apparent mass was greater at the front thighs than at the ischial tuberosities. It is concluded that when the thighs are supported on a seat it is not appropriate to assume the body has a single point of vibration excitation. Copyright © 2017 Elsevier Ltd. All rights reserved.

  4. 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.

  5. 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.

  6. 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.

  7. Anharmonicity and Quantum Effects in Thermal Expansion of an Invar Alloy

    Science.gov (United States)

    Yokoyama, Toshihiko; Eguchi, Keitaro

    2011-08-01

    We have investigated the anharmonicity and quantum effects in the Invar alloy Fe64.6Ni35.4 that shows anomalously small thermal expansion. We have performed Fe and Ni K-edge extended x-ray-absorption fine-structure spectroscopic measurements and the computational simulations based on the path-integral effective-classical-potential theory. The first nearest-neighbor (NN) shells around Fe show almost no thermal expansion, while those around Ni exhibit meaningful but smaller expansion than that of fcc Ni. At low temperature, the quantum effect is found to play an essentially important role, which is confirmed by comparing the quantum-mechanical simulations to the classical ones. The anharmonicity (asymmetric distribution) clearly exists for all the first NN shells as in normal thermal expansion systems, implying the breakdown of the direct correspondence between thermal expansion and anharmonicity.

  8. Equation of state, nonlinear elastic response, and anharmonic properties of diamond-cubic silicon and germanium. First-principles investigation

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Chenju [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Institute of Fluid Physics, Sichuan (China). National Key Laboratory of Shock Wave and Detonation Physics; Gu, Jianbing [Institute of Fluid Physics, Sichuan (China). National Key Laboratory of Shock Wave and Detonation Physics; Sichuan Univ., Chengdu (China). College of Physical Science and Technology; Kuang, Xiaoyu [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Xiang, Shikai [Institute of Fluid Physics, Sichuan (China). National Key Laboratory of Shock Wave and Detonation Physics

    2015-10-01

    Nonlinear elastic properties of diamond-cubic silicon and germanium have not been investigated sufficiently to date. Knowledge of these properties not only can help us to understand nonlinear mechanical effects but also can assist us to have an insight into the related anharmonic properties, so we investigate the nonlinear elastic behaviour of single silicon and germanium by calculating their second- and third-order elastic constants. All the results of the elastic constants show good agreement with the available experimental data and other theoretical calculations. Such a phenomenon indicates that the present values of the elastic constants are accurate and can be used to further study the related anharmonic properties. Subsequently, the anharmonic properties such as the pressure derivatives of the second-order elastic constants, Grueneisen constants of long-wavelength acoustic modes, and ultrasonic nonlinear parameters are explored. All the anharmonic properties of silicon calculated in the present work also show good agreement with the existing experimental results; this consistency not only reveals that the calculation method of the anharmonic properties is feasible but also illuminates that the anharmonic properties obtained in the present work are reliable. For the anharmonic properties of germanium, since there are no experimental result and other theoretical data till now, we hope that the anharmonic properties of germanium first offered in this work would serve as a reference for future studies.

  9. 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.

  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. Analytic approximate eigenvalues by a new technique. Application to sextic anharmonic potentials

    Science.gov (United States)

    Diaz Almeida, D.; Martin, P.

    2018-03-01

    A new technique to obtain analytic approximant for eigenvalues is presented here by a simultaneous use of power series and asymptotic expansions is presented. The analytic approximation here obtained is like a bridge to both expansions: rational functions, as Padé, are used, combined with elementary functions are used. Improvement to previous methods as multipoint quasirational approximation, MPQA, are also developed. The application of the method is done in detail for the 1-D Schrödinger equation with anharmonic sextic potential of the form V (x) =x2 + λx6 and both ground state and the first excited state of the anharmonic oscillator.

  12. Anharmonic properties of solids from measurements of the stress acoustic constant

    Science.gov (United States)

    Cantrell, J. H., Jr.

    1982-01-01

    The equations of elastic motion and their solutions are generalized in order to include nonzero homogeneous initial stresses and redefine the stress acoustic constants to include the effect of initial stress. In deriving the relationship between the stress acoustic constants and the strain-generalized Gruneisen parameters, implications in material anharmonicity and nonlinear thermoelasticity are discovered. It is found that the linear change in velocity obtained from these measurements is a nonlinear process resulting from anharmonicity in the interatomic potential. In addition, the thermal expansion coefficient can also be expressed in terms of linear combinations.

  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. 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)

  15. Design of external vibration absorber for vibration suppression of milling cutter in processing

    Science.gov (United States)

    Zhang, Ya-hui; Zhang, Nian-song; Wang, Ai-min

    2018-01-01

    A new type of external dynamic vibration absorber is designed to control the vibration at a specific frequency of the milling cutter during the milling process. The structural design of the dynamic vibration absorber and the selection of the corresponding parameters are conducted. The finite element model of the cutter is established and connected with the vibration absorber. The results of the harmonic response analysis of milling cutter before and after the installation of the vibration absorber are compared and show that the vibration absorber can reduce the vibration of the cutter at the resonant frequency, which means it has a good vibration damping performance. The vibration absorber has the advantages of simple structure, convenient frequency modulation and easy installation. This context lay the foundation of further application for damping cutter.

  16. Fourth-Order Vibrational Transition State Theory and Chemical Kinetics

    Science.gov (United States)

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

    2015-06-01

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

  17. 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

  18. 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

  19. Cubic and quartic anharmonic potential energy functions for octahedral XY6 molecules

    International Nuclear Information System (INIS)

    Fox, K.; Krohn, B.J.; Shaffer, W.H.

    1979-01-01

    We give the cubic and quartic anharmonic potential energy functions for XY 6 molecules of O/sub h/ symmetry in terms of normal coordinates. The numbers of independent cubic and quartic potential constants are 22 and 92, respectively. A standard form, introduced here, is related to the tensor formalism developed for the potential energy of tetrahedral XY 4 molecules by Hecht

  20. Anharmonic solution of Schrödinger time-independent equation

    Indian Academy of Sciences (India)

    Keywords. Anharmonic solutions; Yukawa potential. Abstract. We present here a mathematical explanation of how the Schrödinger equation for a class of harmonic oscillators possesses exact solutions. Some of the extended potentials used here are not present in the literature.

  1. Inelastic neutron scattering and molecular dynamics studies on low-frequency modes of clathrate hydrates

    Science.gov (United States)

    Itoh, H.; Chazallon, B.; Schober, H.; Kawamura, K.; Kuhs, W. F.

    2003-01-01

    Low-frequency modes of gas hydrates with Xe, Ar, O-2, and N-2 atoms/molecules have been studied by inelastic neutron-scattering and molecular dynamics simulations. Type I and type II clathrate hydrates show some small but significant differences of the low-frequency host contribution to the density of states. Both differ markedly from that of ice Ih and depend only weakly on the guest. The vibrational modes associated with Xe atoms were observed at 2.2, 2.9, and 4.0 meV (T = 100 K). They are in good agreement with predictions from molecular dynamics simulations. In the case of N-2 hydrate we found a well-defined peak at about 2 meV, which shows a remarkable shift to higher frequency with increasing temperature. This peak and a broad peak that is overlapped with the host lattice modes (6.5 and 10.5 meV) are assigned to the vibration of N-2 molecules in the large and small cages, respectively. The calculated vibrational spectra of N-2 molecules in doubly occupied large cages show a significant distinct spectral distribution. The anharmonic shift of the guest atoms in large cages is significantly less pronounced in Xe hydrates suggesting that guest-host interactions can vary considerably from one system to another.

  2. First Principles Study of the Vibrational and Thermal Properties of the Type-II Clathrates AxGaxSn136-x(x = 8,16,24; A = Rb,Cs)

    Science.gov (United States)

    Xue, Dong; Myles, Charles

    2015-03-01

    We have performed first-principles calculations of the vibrational and thermal properties of the semiconductor clathrates RbxGaxSn136-x and CsxGaxSn136-x for x = 8, 16, and 24. Our calculations used the VASP code to obtain the equilibrium geometries and the PHONOPY code to obtain the harmonic phonon modes. For x = 24, the phonon dispersion relations predict an upshift of the low-lying optical modes (<30cm-1) in the presence of the light guest (``rattler'') Rb. We also find large isotropic atomic displacement parameters (Uiso) when the Rb occupies the large cages (Sn28) . The modes associated with these guests should contribute strongly to lowering the lattice thermal conductivity (kL) . This is reinforced by our evaluation of the guest-associated effective potential energy curves E(x). Our calculated effective harmonic spring constants K for these guests show that a simple harmonic oscillator model is in good agreement with the first principles lattice dynamical calculations. The similarity between ωos = (K/M)1/2 and our computed guest phonon frequencies implies that anharmonic contributions to the guest vibrational modes are not significant. Our calculations of the vibrational contribution to the specific heat and our estimation of kLare also presented and discussed.

  3. Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands

    Science.gov (United States)

    Sangiovanni, D. G.; Mei, A. B.; Edström, D.; Hultman, L.; Chirita, V.; Petrov, I.; Greene, J. E.

    2018-01-01

    We carried out density-functional ab initio molecular dynamics (AIMD) simulations of Ti adatom (T iad ) migration on, and descent from, square TiN 〈100 〉 epitaxial islands on TiN(001) at temperatures (T ) ranging from 1200 to 2400 K. Adatom-descent energy barriers determined via ab initio nudged-elastic-band calculations at 0 Kelvin suggest that Ti interlayer transport on TiN(001) occurs essentially exclusively via direct hopping onto a lower layer. However, AIMD simulations reveal comparable rates for T iad descent via direct hopping vs push-out/exchange with a Ti island-edge atom for T ≥1500 K . We demonstrate that this effect is due to surface vibrations, which yield considerably lower activation energies at finite temperatures by significantly modifying the adatom push-out/exchange reaction pathway.

  4. Determining Dynamic Characteristics Of Reinforced Concrete Minarets And Updating Of Their Finite Element Models Using Environmental Vibration Data

    OpenAIRE

    Yetkin, Musa; Calayır, Yusuf; Erkek, Hakan

    2018-01-01

    Structures are exposed to various dynamic effects such asearthquake, wind and traffic load. It need to be taken various measures forsurviving the structures under dynamic loads. Taking the appropriate measuresdepends on the well-known of dynamic behavior of existing structures. Thisbehavior of the structure can be known through analytical or experimentalmethods. In the analytical methods, many acceptance is made in finite elementmodeling of the structure and it is considered that the created ...

  5. Effect of Internal Pressure on Parametric Vibrations and Dynamic Stability of Thin-Walled Ground Pipeline Larger Diameter Connect with Elastic Foundation

    Directory of Open Access Journals (Sweden)

    Sokolov Vladimir

    2016-01-01

    Full Text Available The article describes the research methodology of parametric vibrations and dynamic stability of ground thin-walled large-diameter pipeline. The equation of motion of the middle surface of the cylindrical shell element based on elastic resistance of ground. To determine the frequency of free oscillations using the assumptions of the semimomental theory of cylindrical shells and get a complete system of equations for the case of an articulated fixing of the cylindrical shell. Solving the resulting system in analytical form the expression for determining the square of the frequency of free oscillations of a thin-walled ground gas pipeline of large diameter. The methodology of the study of the dynamic stability of a gas pipeline under unsteady effects of internal operating pressure, and the parameter of the longitudinal compressive force, using Mathieu equations. With the help of the Bogolyubov-Mitropolsky techniques built area of dynamic instability in the form of Ince-Strutt diagram for different values of the internal pressure of the pipeline section, the parameter of the longitudinal compressive force, and parameter of thin-walled h / R.

  6. Commentary on "T.G. Ritto, M.R. Escalante, Rubens Sampaio, M.B. Rosales, Drill-string horizontal dynamics with uncertainty on the frictional force, Journal of Sound and Vibration 332 (2013) 145-153"

    Science.gov (United States)

    Ritto, T. G.; Sampaio, Rubens; Rosales, M. B.

    2016-12-01

    The goal of this article is to clarify some points of the formulation presented in the "T.G. Ritto, M.R. Escalante, Rubens Sampaio, M.B. Rosales, Drill-string horizontal dynamics with uncertainty on the frictional force, Journal of Sound and Vibration 332 (2013) 145-153".

  7. 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...

  8. Ultrafast electronic and vibrational dynamics of stabilized A state mutants of the green fluorescent protein (GFP): Snipping the proton wire

    Science.gov (United States)

    Stoner-Ma, Deborah; Jaye, Andrew A.; Ronayne, Kate L.; Nappa, Jérôme; Tonge, Peter J.; Meech, Stephen R.

    2008-06-01

    Two blue absorbing and emitting mutants (S65G/T203V/E222Q and S65T at pH 5.5) of the green fluorescent protein (GFP) have been investigated through ultrafast time resolved infra-red (TRIR) and fluorescence spectroscopy. In these mutants, in which the excited state proton transfer reaction observed in wild-type GFP has been blocked, the photophysics are dominated by the neutral A state. It was found that the A∗ excited state lifetime is short, indicating that it is relatively less stabilised in the protein matrix than the anionic form. However, the lifetime of the A state can be increased through modifications to the protein structure. The TRIR spectra show that a large shifts in protein vibrational modes on excitation of the A state occurs in both these GFP mutants. This is ascribed to a change in H-bonding interactions between the protein matrix and the excited state.

  9. 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.

  10. 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.

  11. Lattice dynamics in solid oxygen

    International Nuclear Information System (INIS)

    Kobashi, K.; Klein, M.L.; Chandrasekharan, V.

    1979-01-01

    Lattice dynamical calculations for the bulk α, β, and γ phases of solid O 2 and for the monolayer α and β phases have been made in the harmonic approximation. In the α and β phases, atom-atom 6-12 potentials are employed. In the γ phase, effective potentials are used between molecular centers and only the translational lattice vibrations are calculated. It is found that Laufer and Leroi's potential parameters give two k=O frequencies at 42.7 and 43.6 cm -1 in the bulk α-O 2 , and at 40.7 cm -1 for the degenerate k=0 modes in the β phase. The observed Raman lines for α-O 2 at 43 and 79 cm -1 , which are both known to exhibit isotope shifts, are thus tentatively assigned to an accidentally degenerate line and a two-phonon band, respectively, In view of the possible contribution from anharmonic effects, the agreement of the calculation with experiment (48-51 cm -1 ) in β-O 2 may be better than it seems. For the bulk γ-O 2 , a discrepancy is observed between the calculated elastic constants and those derived from Brillouin scattering experiments. This discrepancy may be due to the neglect of translation-rotation coupling. In the monolayer O 2 , Raman active modes at 28.3 and 40.6 cm -1 for the α phase, and 31.9 cm -1 for the β phase are predicted

  12. 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.

  13. Heat and mass transfer enforcement of vibrating fluidized bed

    Science.gov (United States)

    Chu, Zhide; Yang, Junhong; Li, Xuhui; Song, Yang

    1994-12-01

    This paper briefly introduces the development of vibrating fluidized bed at home and abroad, elaborates the vibration properties of vibrating fluidized bed, the fluidizing velocity and pressure drop of the bed layer. It also deduces the non-steady state drying dynamic equations of vibrating fluidized bed, analyzes main factors which influence the drying rate and inquires into drying rules of fixed bed and vibrating fluidized bed.

  14. 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.

  15. Numerical simulations of the dynamic of steel catenary riser under the influence of VIV-Vortex-Induced Vibration

    Energy Technology Data Exchange (ETDEWEB)

    Tsukada, Raphael I.; Morooka, Celso K. [Universidade Estadual de Campinas (UNICAMP), SP (Brazil). Faculdade de Engenharia Mecanica; Franciss, Ricardo; Matt, Cyntia G.C. [Petroleo Brasileiro S.A. (PETROBRAS), Rio de Janeiro, RJ (Brazil). Centro de Pesquisas (CENPES)

    2009-07-01

    Hydrocarbon discoveries in ultra deep waters and the recent pre-salt deep carbonate reservoirs along the Brazilian coast demand further technological development in order to exploit these resources. These developments usually require new concepts for offshore sea surface structures and subsea systems for the petroleum and gas production, which means cost effective solutions that provides higher operational safety on drilling and production operations. In this scenario, the effect of the natural phenomenon of Vortex-Induced Vibration (VIV) on risers is one of the concerns for its design due to the tendency of VIV to increase levels of stresses in the riser structure. Therefore the correct prediction of stresses and displacements due to VIV is of great importance for designing riser systems. The present work presents new developments based on previous results for VIV in vertical risers extended to curved risers such as steel catenary risers (SCR). Numerical simulations have been performed in time domain, and experimental results from model tests with a scaled SCR in a towing tank have been used to evaluate the proposed developments. Finally, the conclusions from the analysis of the results bring very promising results. (author)

  16. Energy eigenvalues and squeezing properties of general systems of coupled quantum anharmonic oscillators

    International Nuclear Information System (INIS)

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

    2007-01-01

    We have generalized the two-step approach to the solution of systems of N coupled quantum anharmonic oscillators. By using the squeezed vacuum state of each individual oscillator, we construct the tensor product state, and obtain the optimal squeezed vacuum product state through energy minimization. We then employ this optimal state and its associated bosonic operators to define a basis set to construct the Heisenberg matrix. The diagonalization of the matrix enables us to obtain the energy eigenvalues of the coupled oscillators. In particular, we have applied our formalism to determine the eigenenergies of systems of two coupled quantum anharmonic oscillators perturbed by a general polynomial potential, as well as three and four coupled systems. Furthermore, by performing a first-order perturbation analysis about the optimal squeezed vacuum product state, we have also examined into the squeezing properties of two coupled oscillator systems

  17. Raman scattering study of the anharmonic effects in CeO2-y nanocrystals

    Science.gov (United States)

    Popović, Z. V.; Dohčević-Mitrović, Z.; Cros, A.; Cantarero, A.

    2007-12-01

    We have studied the temperature dependence of the F2g Raman mode phonon frequency and broadening in CeO2-y nanocrystals. The phonon softening and phonon linewidth are calculated using a model which takes into account the three-and four-phonon anharmonic processes. A detailed comparison of the experimental data with theoretical calculations revealed the predominance of four-phonon anharmonic processes in the temperature dependence of the phonon energy and broadening of the nanocrystals. On the other hand, three-phonon processes dominate the temperature behavior of phonons in polycrystalline samples. The anti-Stokes/Stokes peak intensity ratio was also investigated and found to be smaller for nanosized CeO2 powders than in the bulk counterpart.

  18. Raman scattering study of the anharmonic effects in CeO2-y nanocrystals

    International Nuclear Information System (INIS)

    Popovic, Z V; Dohcevic-Mitrovic, Z; Cros, A; Cantarero, A

    2007-01-01

    We have studied the temperature dependence of the F 2g Raman mode phonon frequency and broadening in CeO 2-y nanocrystals. The phonon softening and phonon linewidth are calculated using a model which takes into account the three-and four-phonon anharmonic processes. A detailed comparison of the experimental data with theoretical calculations revealed the predominance of four-phonon anharmonic processes in the temperature dependence of the phonon energy and broadening of the nanocrystals. On the other hand, three-phonon processes dominate the temperature behavior of phonons in polycrystalline samples. The anti-Stokes/Stokes peak intensity ratio was also investigated and found to be smaller for nanosized CeO 2 powders than in the bulk counterpart

  19. Raman scattering study of the anharmonic effects in CeO{sub 2-y} nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Popovic, Z V [Center for Solid State Physics and New Materials, Institute of Physics, Pregrevica 118, 11080 Belgrade (Serbia); Dohcevic-Mitrovic, Z [Center for Solid State Physics and New Materials, Institute of Physics, Pregrevica 118, 11080 Belgrade (Serbia); Cros, A [Materials Science Institute, University of Valencia, P O Box 22085, E-46071, Valencia (Spain); Cantarero, A [Materials Science Institute, University of Valencia, P O Box 22085, E-46071, Valencia (Spain)

    2007-12-12

    We have studied the temperature dependence of the F{sub 2g} Raman mode phonon frequency and broadening in CeO{sub 2-y} nanocrystals. The phonon softening and phonon linewidth are calculated using a model which takes into account the three-and four-phonon anharmonic processes. A detailed comparison of the experimental data with theoretical calculations revealed the predominance of four-phonon anharmonic processes in the temperature dependence of the phonon energy and broadening of the nanocrystals. On the other hand, three-phonon processes dominate the temperature behavior of phonons in polycrystalline samples. The anti-Stokes/Stokes peak intensity ratio was also investigated and found to be smaller for nanosized CeO{sub 2} powders than in the bulk counterpart.

  20. Toroidal p-branes, anharmonic oscillators and (hyper)elliptic solutions

    Science.gov (United States)

    Zheltukhin, A. A.

    2012-05-01

    Exact solvability of brane equations is studied, and a new U(1)×U(1)×⋯×U(1) invariant anzats for the solution of p-brane equations in D=(2p+1)-dimensional Minkowski space is proposed. The reduction of the p-brane Hamiltonian to the Hamiltonian of p-dimensional relativistic anharmonic oscillator with the monomial potential of the degree equal to 2 p is revealed. For the case of degenerate p-torus with equal radii it is shown that the p-brane equations are integrable and their solutions are expressed in terms of elliptic ( p=2) or hyperelliptic ( p>2) functions. The solution describes contracting p-brane with the contraction time depending on p and the brane energy density. The toroidal brane elasticity is found to break down linear Hooke law as it takes place for the anharmonic elasticity of smectic liquid crystals.

  1. Lattice anharmonicity and thermal properties of strongly correlated Fe1- x Co x Si alloys

    Science.gov (United States)

    Povzner, A. A.; Nogovitsyna, T. A.; Filanovich, A. N.

    2015-10-01

    The temperature dependences of the thermal and elastic properties of strongly correlated metal alloys Fe1- x Co x Si ( x = 0.1, 0.3, 0.5) with different atomic chiralities have been calculated in the framework of the self-consistent thermodynamic model taking into account the influence of lattice anharmonicity. The lattice contributions to the heat capacity and thermal expansion coefficient of the alloys have been determined using the experimental data. It has been demonstrated that the invar effect in the thermal expansion of the lattice observed in the magnetically ordered region of Fe0.7Co0.3Si and Fe0.5Co0.5Si is not related to the lattice anharmonicity, even though its appearance correlates with variations in the atomic chirality.

  2. Vibrating minds

    CERN Multimedia

    2009-01-01

    Ed Witten is one of the leading scientists in the field of string theory, the theory that describes elementary particles as vibrating strings. This week he leaves CERN after having spent a few months here on sabbatical. His wish is that the LHC will unveil supersymmetry.

  3. Vibrational spectroscopy

    Science.gov (United States)

    Umesh P. Agarwal; Rajai Atalla

    2010-01-01

    Vibrational spectroscopy is an important tool in modern chemistry. In the past two decades, thanks to significant improvements in instrumentation and the development of new interpretive tools, it has become increasingly important for studies of lignin. This chapter presents the three important instrumental methods-Raman spectroscopy, infrared (IR) spectroscopy, and...

  4. Fast vibrational configuration interaction using generalized curvilinear coordinates and self-consistent basis.

    Science.gov (United States)

    Scribano, Yohann; Lauvergnat, David M; Benoit, David M

    2010-09-07

    In this paper, we couple a numerical kinetic-energy operator approach to the direct-vibrational self-consistent field (VSCF)/vibrational configuration interaction (VCI) method for the calculation of vibrational anharmonic frequencies. By combining this with fast-VSCF, an efficient direct evaluation of the ab initio potential-energy surface (PES), we introduce a general formalism for the computation of vibrational bound states of molecular systems exhibiting large-amplitude motion such as methyl-group torsion. We validate our approach on an analytical two-dimensional model and apply it to the methanol molecule. We show that curvilinear coordinates lead to a significant improvement in the VSCF/VCI description of the torsional frequency in methanol, even for a simple two-mode coupling expansion of the PES. Moreover, we demonstrate that a curvilinear formulation of the fast-VSCF/VCI scheme improves its speed by a factor of two and its accuracy by a factor of 3.

  5. Theoretical study of molecular vibration and Application to linear triatomic molecules: case of OCS

    International Nuclear Information System (INIS)

    Andrianavalomahefa, A.

    2014-01-01

    Our aim is to give a theoretical approach to the calculation of vibrational energy levels of polyatomic molecules. By using matrix calculation, we have to solve an eigenvalue equation that gives normal vibration frequencies of the system. A basis change introduces normal coordinates of vibration, which diagonalize the Hamiltonian. The harmonic approximation gives a rough evaluation of parameters which describe the system. Then, we introduce nonlinear terms to take into account the anharmonicity of interatomic bounds. Morse oscillator gives good approximation for diatomic molecules. We consider cubic and quartic potential terms for polyatomic molecules. We treat the problem both in classical and quantum approach. The results thus obtained are applied to study longitudinal vibration of carbonyl sulfide. [fr

  6. Coupled electromechanical model of an imperfect piezoelectric vibrating cylinder gyroscope

    CSIR Research Space (South Africa)

    Loveday, PW

    1996-01-01

    Full Text Available Coupled electromechanical equations of motion, describing the dynamics of a vibrating cylinder gyroscope, are derived using Hamilton's principle and the Rayleigh-Ritz method. The vibrating cylinder gyroscope comprises a thin walled steel cylinder...

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

    Czech Academy of Sciences Publication Activity Database

    Daněček, Petr; Kapitán, Josef; Baumruk, V.; Bednárová, Lucie; Kopecký, V.; Bouř, Petr

    2007-01-01

    Roč. 126, č. 22 (2007), s. 224513-1 ISSN 0021-9606 R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA400550702 Institutional research plan: CEZ:AV0Z40550506 Keywords : IR * Raman * ROA spectra * Anharmonic effects Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.044, year: 2007

  8. 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 ...... of the system are found by analysing the electric circuit obeying the same delayed differential equations. (C) 2002 Elsevier Science B.V. All rights reserved....

  9. Generalized theory of spin fluctuations in itinerant electron magnets: Crucial role of spin anharmonicity

    International Nuclear Information System (INIS)

    Solontsov, A.

    2015-01-01

    The paper critically overviews the recent developments of the theory of spatially dispersive spin fluctuations (SF) in itinerant electron magnetism with particular emphasis on spin-fluctuation coupling or spin anharmonicity. It is argued that the conventional self-consistent renormalized (SCR) theory of spin fluctuations is usually used aside of the range of its applicability actually defined by the constraint of weak spin anharmonicity based on the random phase approximation (RPA) arguments. An essential step in understanding SF in itinerant magnets beyond RPA-like arguments was made recently within the soft-mode theory of SF accounting for strong spin anharmonicity caused by zero-point SF. In the present paper we generalize it to apply for a wider range of temperatures and regimes of SF and show it to lead to qualitatively new results caused by zero-point effects. - Highlights: • We review the spin-fluctuation theory of itinerant electron magnets with account of zero-point effects. • We generalize the existing theory to account for different regimes of spin fluctuations. • We show that zero-point spin fluctuations play a crucial role in both low- and high-temperature properties of metallic magnets. • We argue that a new scheme of calculation of ground state properties of magnets is needed including zero-point effects

  10. Anharmonic behavior and structural phase transition in Yb2O3

    Directory of Open Access Journals (Sweden)

    Sugandha Dogra Pandey

    2013-12-01

    Full Text Available The investigation of structural phase transition and anharmonic behavior of Yb2O3 has been carried out by high-pressure and temperature dependent Raman scattering studies respectively. In situ Raman studies under high pressure were carried out in a diamond anvil cell at room temperature which indicate a structural transition from cubic to hexagonal phase at and above 20.6 GPa. In the decompression cycle, Yb2O3 retained its high pressure phase. We have observed a Stark line in the Raman spectra at 337.5 cm−1 which arises from the electronic transition between 2F5/2 and 2F7/2 multiplates of Yb3+ (4f13 levels. These were followed by temperature dependent Raman studies in the range of 80–440 K, which show an unusual mode hardening with increasing temperature. The hardening of the most dominant mode (Tg + Ag was analyzed in light of the theory of anharmonic phonon-phonon interaction and thermal expansion of the lattice. Using the mode Grüneisen parameter obtained from high pressure Raman measurements; we have calculated total anharmonicity of the Tg + Ag mode from the temperature dependent Raman data.

  11. Experimental and theoretical study of the vibrational properties of diaspore (α-AlOOH)

    Science.gov (United States)

    Delattre, Simon; Balan, Etienne; Lazzeri, Michele; Blanchard, Marc; Guillaumet, Maxime; Beyssac, Olivier; Haussühl, Eiken; Winkler, Björn; Salje, Ekhard K. H.; Calas, Georges

    2012-02-01

    Vibrational properties of diaspore, α-AlOOH, have been re-investigated using room-temperature single-crystal Raman spectroscopy and low-temperature powder infrared (IR) transmission spectroscopy. First-principles harmonic calculations based on density functional theory provide a convincing assignment of the major Raman peaks and infrared absorption bands. The large width of the Raman band related to OH stretching modes is ascribed to mode-mode anharmonic coupling due to medium-strength H-bonding. Additional broadening in the powder IR spectrum arises from depolarization effects in powder particles. The temperature dependence of the IR spectrum provides a further insight into the anharmonic properties of diaspore. Based on their frequency and temperature behavior, narrow absorption features at ~2,000 cm-1 and anti-resonance at ~2,966 cm-1 in the IR spectrum are interpreted as overtones of fundamental bending bands.

  12. Multiple Rabi Splittings under Ultrastrong Vibrational Coupling.

    Science.gov (United States)

    George, Jino; Chervy, Thibault; Shalabney, Atef; Devaux, Eloïse; Hiura, Hidefumi; Genet, Cyriaque; Ebbesen, Thomas W

    2016-10-07

    From the high vibrational dipolar strength offered by molecular liquids, we demonstrate that a molecular vibration can be ultrastrongly coupled to multiple IR cavity modes, with Rabi splittings reaching 24% of the vibration frequencies. As a proof of the ultrastrong coupling regime, our experimental data unambiguously reveal the contributions to the polaritonic dynamics coming from the antiresonant terms in the interaction energy and from the dipolar self-energy of the molecular vibrations themselves. In particular, we measure the opening of a genuine vibrational polaritonic band gap of ca. 60 meV. We also demonstrate that the multimode splitting effect defines a whole vibrational ladder of heavy polaritonic states perfectly resolved. These findings reveal the broad possibilities in the vibrational ultrastrong coupling regime which impact both the optical and the molecular properties of such coupled systems, in particular, in the context of mode-selective chemistry.

  13. Electric field dependent structural and vibrational properties of the Si(100)-H(2 x 1) surface and its implications for STM induced hydrogen desorption

    DEFF Research Database (Denmark)

    Stokbro, Kurt

    1999-01-01

    We report a first principles study of the structure and the vibrational properties of the Si(100)-H(2 x 1) surface in an electric field. The calculated vibrational parameters are used to model the vibrational modes in the presence of the electric field corresponding to a realistic scanning...... tunneling microscopy tip-surface geometry. We find that local one-phonon excitations have short lifetimes (10 ps at room temperature) due to incoherent lateral diffusion, while diffusion of local multi-phonon excitations are suppressed due to anharmonic frequency shifts and have much longer lifetimes (10 ns...... in the desorption process. (C) 1999 Elsevier Science B.V. All rights reserved....

  14. Hydrogen bonding in protic ionic liquids: structural correlations, vibrational spectroscopy, and rotational dynamics of liquid ethylammonium nitrate

    Science.gov (United States)

    Zentel, Tobias; Overbeck, Viviane; Michalik, Dirk; Kühn, Oliver; Ludwig, Ralf

    2018-02-01

    The properties of the hydrogen bonds in ethylammonium nitrate (EAN) are analyzed by using molecular dynamics simulations and infrared as well as nuclear magnetic resonance experiments. EAN features a flexible three-dimensional network of hydrogen bonds with moderate strengths, which makes it distinct from related triethylammonium-based ionic liquids. First, the network’s flexibility is manifested in a not very pronounced correlation of the hydrogen bond geometries, which is caused by rapid interchanges of bonding partners. The large flexibility of the network also leads to a substantial broadening of the mid-IR absorption band, with the contributions due to N–H stretching motions ranging from 2800 to 3250 cm‑1. Finally, the different dynamics are also seen in the rotational correlation of the N–H bond vector, where a correlation time as short as 16.1 ps is observed.

  15. Multi-soliton energy transport in anharmonic lattices

    DEFF Research Database (Denmark)

    Ostrovskaya, Elena A A.; Mingaleev, Serge F.; Kivshar, Yuri S S.

    2001-01-01

    We demonstrate the existence of dynamically stable multihump solitary waves in polaron-type models describing interaction of envelope and lattice excitations. In comparison with the earlier theory of multihump optical solitons (see Phys. Rev. Lett. 83 (1999) 296), our analysis reveals a novel...... physical mechanism for the formation of stable multihump solitary waves in nonintegrable multi-component nonlinear models. (C) 2001 Elsevier Science B.V. All rights reserved....

  16. Dynamics Laboratory

    Data.gov (United States)

    Federal Laboratory Consortium — The Dynamics Lab replicates vibration environments for every Navy platform. Testing performed includes: Flight Clearance, Component Improvement, Qualification, Life...

  17. Quantum dynamics and electronic spectroscopy within the framework of wavelets

    International Nuclear Information System (INIS)

    Toutounji, Mohamad

    2013-01-01

    This paper serves as a first-time report on formulating important aspects of electronic spectroscopy and quantum dynamics in condensed harmonic systems using the framework of wavelets, and a stepping stone to our future work on developing anharmonic wavelets. The Morlet wavelet is taken to be the mother wavelet for the initial state of the system of interest. This work reports daughter wavelets that may be used to study spectroscopy and dynamics of harmonic systems. These wavelets are shown to arise naturally upon optical electronic transition of the system of interest. Natural birth of basis (daughter) wavelets emerging on exciting an electronic two-level system coupled, both linearly and quadratically, to harmonic phonons is discussed. It is shown that this takes place through using the unitary dilation and translation operators, which happen to be part of the time evolution operator of the final electronic state. The corresponding optical autocorrelation function and linear absorption spectra are calculated to test the applicability and correctness of the herein results. The link between basis wavelets and the Liouville space generating function is established. An anharmonic mother wavelet is also proposed in the case of anharmonic electron–phonon coupling. A brief description of deriving anharmonic wavelets and the corresponding anharmonic Liouville space generating function is explored. In conclusion, a mother wavelet (be it harmonic or anharmonic) which accounts for Duschinsky mixing is suggested. (paper)

  18. Mode coupling and multiquantum vibrational excitations in Feshbach-resonant positron annihilation in molecules

    Science.gov (United States)

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

    2017-12-01

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

  19. Vibrational spectroscopy

    International Nuclear Information System (INIS)

    Fadini, A.

    1980-01-01

    We present 13 programs for the calculation of vibrational spectroscopic problems applied to small molecules with high symmetry. The programs are compiled for the well known programmable pocket calculator Texas Instruments SR-52. To the special problems, the mathematical formulas, input and output instructions, several numerical examples, literature and the programs with comments are given. Order n = 1: The force constants, isotopic vibrational frequencies and the vibrational amplitudes are calculated for the two mass system XY(Csub(infinitely v)). For the three mass system XY 2 (Dsub(infinitely h)) only the force constants and isotopic frequencies are calculated. Order n = 2: For the three mass systems XYZ(Csub(infinitely v)) and XY 2 (Csub(infinitely 2v)) the inverse matrices G of the kinetic energy are presented. For complete sets of data (with isotopic frequencies, Coriolis coupling constants etc.) the complete force constant matrices are calculated. For non complete sets of data one starts in most cases with diagonal force constant matrices. The complete force constant matrix F is calculated with a minimalisation approximation. The eigenvector matrices L result from the G - F - and N-matrices. The N-matrices are calculated from the G- and F-matrices or from the F- and L-matrices respectively. Order n = 3: The matrix G of the system XYZ(Csub(S)) is calculated. For higher orders n, the 'isotopic reduction method' for the calculation of single force constants of proper systems is described. (orig.) [de

  20. Arrangement of Fibril Side Chains Studied by Molecular Dynamics and Simulated Infrared and Vibrational Circular Dichroism Spectra

    Czech Academy of Sciences Publication Activity Database

    Kessler, Jiří; Kiederling, T. A.; Bouř, Petr

    2014-01-01

    Roč. 118, č. 24 (2014), s. 6937-6945 ISSN 1520-6106 R&D Projects: GA ČR GAP208/11/0105; GA MŠk(CZ) LH11033 Grant - others:MŠMT(CZ) LM2010005; AV ČR(CZ) M200550902; MŠMT(CZ) ED3.2.00/08.0144 Institutional support: RVO:61388963 Keywords : insulin amyloid superstructures * DFT * VCD * molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.302, year: 2014

  1. Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

    Science.gov (United States)

    Zhang, Gaigong; Lin, Lin; Hu, Wei; Yang, Chao; Pask, John E.

    2017-04-01

    Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann-Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann-Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H2 and liquid Al-Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

  2. Harmonic and Anharmonic Properties of Diamond Structure Crystals with Application to the Calculation of the Thermal Expansion of Silicon. Ph.D. Thesis. Final Report

    Science.gov (United States)

    Wanser, K. H.

    1981-01-01

    Silicon has interesting harmonic and anharmonic properties such as the low lying transverse acoustic modes at the X and L points of the Brillouin zone, negative Gruneisen parameters, negative thermal expansion and anomalous acoustic attenuation. In an attempt to understand these properties, a lattice dynamical model employing long range, nonlocal, dipole-dipole interactions was developed. Analytic expression for the Gruneisen parameters of several modes are presented. These expressions explain how the negative Gruneisen parameters arise. This model is applied to the calculation of the thermal expansion of silicon from 5K to 1700K. The thermoelastic contribution to the acoustic attenuation of silicon is computed from 1 to 300 K. Strong attenuation anomalies associated with negative thermal expansion are found in the vicinity of 17K and 125K.

  3. Structural transformations in silicon under exposure by femtosecond laser pulse: role of electron-hole plasma and phonon-phonon anharmonism

    CERN Document Server

    Kudryashov, S I

    2002-01-01

    It is experimentally shown for the first time that by the effect of the feed-up laser pulse of 100 fs duration on the silicon target the consecutive structural transitions of the substance into the new crystalline and liquid metallic phase occur both during the laser pulse feed-up and after 0.1-10 sup 3 ps, depending on the material excitation conditions. The thresholds of the observed structural transitions are determined and the phonon nodes, responsible for therefore, are identified. The structural transitions dynamics in the silicon by the 01.-10 sup 3 ps times is described within the frames of the model of the phonon modes instability, originating due to the plasma electron-hole effect and also due to the intra- and intermode phonon-phonon anharmonic interactions

  4. Approximate constants of motion for classically chaotic vibrational dynamics - Vague tori, semiclassical quantization, and classical intramolecular energy flow

    Science.gov (United States)

    Shirts, R. B.; Reinhardt, W. P.

    1982-01-01

    Substantial short time regularity, even in the chaotic regions of phase space, is found for what is seen as a large class of systems. This regularity manifests itself through the behavior of approximate constants of motion calculated by Pade summation of the Birkhoff-Gustavson normal form expansion; it is attributed to remnants of destroyed invariant tori in phase space. The remnant torus-like manifold structures are used to justify Einstein-Brillouin-Keller semiclassical quantization procedures for obtaining quantum energy levels, even in the absence of complete tori. They also provide a theoretical basis for the calculation of rate constants for intramolecular mode-mode energy transfer. These results are illustrated by means of a thorough analysis of the Henon-Heiles oscillator problem. Possible generality of the analysis is demonstrated by brief consideration of classical dynamics for the Barbanis Hamiltonian, Zeeman effect in hydrogen and recent results of Wolf and Hase (1980) for the H-C-C fragment.

  5. Experimental investigation of flow-induced vibration of a pitch-plunge NACA 0015 airfoil under deep dynamic stall

    Czech Academy of Sciences Publication Activity Database

    Šidlof, Petr; Vlček, Václav; Štěpán, M.

    2016-01-01

    Roč. 67, November (2016), s. 48-59 ISSN 0889-9746 R&D Projects: GA ČR GA13-10527S Institutional support: RVO:61388998 Keywords : NACA 0015 airfoil * aeroelasticity * stall flutter * dynamic stall * limit cycle oscillation * schlieren Subject RIV: BI - Acoustics Impact factor: 2.021, year: 2016 http://ac.els-cdn.com/S0889974615300724/1-s2.0-S0889974615300724-main.pdf?_tid=31f9fa5a-d1c0-11e6-a705-00000aab0f26&acdnat=1483453588_64a6e8b2119c9afad3639cdec32a4569

  6. Lattice dynamics and vibration modes frequencies for substitutional impurities in InP, GaP and ZnS

    International Nuclear Information System (INIS)

    Vandevyver, Michel; Plumelle, Pierre.

    1977-01-01

    The model used is a rigid-ion model with an effective ionic charge including general interactions for nearest and next nearest neighbours and long range Coulomb interactions. It provides a good fit with available neutron data and with infrared absorption results for InP. In this model, no hypothesis is made a priori on the interatomic forces and the eleven parameters given by the model are used. A mathematical model which employs a Green's function technique in the mass defect and the nearest neighbour force constant defect approximation is used to calculate the lattice dynamics of the imperfect crystal. The frequencies of the local modes, the gap modes and the band modes, are given for isolated substitutional impurities. The same calculation is achieved for GaP and ZnS and the results are compared with infrared data [fr

  7. Anharmonic effects in simple physical models: introducing undergraduates to nonlinearity

    Science.gov (United States)

    Christian, J. M.

    2017-09-01

    Given the pervasive character of nonlinearity throughout the physical universe, a case is made for introducing undergraduate students to its consequences and signatures earlier rather than later. The dynamics of two well-known systems—a spring and a pendulum—are reviewed when the standard textbook linearising assumptions are relaxed. Some qualitative effects of nonlinearity can be anticipated from symmetry (e.g., inspection of potential energy functions), and further physical insight gained by applying a simple successive-approximation method that might be taught in parallel with courses on classical mechanics, ordinary differential equations, and computational physics. We conclude with a survey of how these ideas have been deployed on programmes at a UK university.

  8. Ultrafast phosphate hydration dynamics in bulk H2O

    International Nuclear Information System (INIS)

    Costard, Rene; Tyborski, Tobias; Fingerhut, Benjamin P.; Elsaesser, Thomas

    2015-01-01

    Phosphate vibrations serve as local probes of hydrogen bonding and structural fluctuations of hydration shells around ions. Interactions of H 2 PO 4 − ions and their aqueous environment are studied combining femtosecond 2D infrared spectroscopy, ab-initio calculations, and hybrid quantum-classical molecular dynamics (MD) simulations. Two-dimensional infrared spectra of the symmetric (ν S (PO 2 − )) and asymmetric (ν AS (PO 2 − )) PO 2 − stretching vibrations display nearly homogeneous lineshapes and pronounced anharmonic couplings between the two modes and with the δ(P-(OH) 2 ) bending modes. The frequency-time correlation function derived from the 2D spectra consists of a predominant 50 fs decay and a weak constant component accounting for a residual inhomogeneous broadening. MD simulations show that the fluctuating electric field of the aqueous environment induces strong fluctuations of the ν S (PO 2 − ) and ν AS (PO 2 − ) transition frequencies with larger frequency excursions for ν AS (PO 2 − ). The calculated frequency-time correlation function is in good agreement with the experiment. The ν(PO 2 − ) frequencies are mainly determined by polarization contributions induced by electrostatic phosphate-water interactions. H 2 PO 4 − /H 2 O cluster calculations reveal substantial frequency shifts and mode mixing with increasing hydration. Predicted phosphate-water hydrogen bond (HB) lifetimes have values on the order of 10 ps, substantially longer than water-water HB lifetimes. The ultrafast phosphate-water interactions observed here are in marked contrast to hydration dynamics of phospholipids where a quasi-static inhomogeneous broadening of phosphate vibrations suggests minor structural fluctuations of interfacial water

  9. Ultrafast phosphate hydration dynamics in bulk H2O

    Science.gov (United States)

    Costard, Rene; Tyborski, Tobias; Fingerhut, Benjamin P.; Elsaesser, Thomas

    2015-06-01

    Phosphate vibrations serve as local probes of hydrogen bonding and structural fluctuations of hydration shells around ions. Interactions of H2PO4- ions and their aqueous environment are studied combining femtosecond 2D infrared spectroscopy, ab-initio calculations, and hybrid quantum-classical molecular dynamics (MD) simulations. Two-dimensional infrared spectra of the symmetric ( ν S ( PO2 - ) ) and asymmetric ( ν A S ( PO2 - ) ) PO 2- stretching vibrations display nearly homogeneous lineshapes and pronounced anharmonic couplings between the two modes and with the δ(P-(OH)2) bending modes. The frequency-time correlation function derived from the 2D spectra consists of a predominant 50 fs decay and a weak constant component accounting for a residual inhomogeneous broadening. MD simulations show that the fluctuating electric field of the aqueous environment induces strong fluctuations of the ν S ( PO2 - ) and ν A S ( PO2 - ) transition frequencies with larger frequency excursions for ν A S ( PO2 - ) . The calculated frequency-time correlation function is in good agreement with the experiment. The ν ( PO2 - ) frequencies are mainly determined by polarization contributions induced by electrostatic phosphate-water interactions. H2PO4-/H2O cluster calculations reveal substantial frequency shifts and mode mixing with increasing hydration. Predicted phosphate-water hydrogen bond (HB) lifetimes have values on the order of 10 ps, substantially longer than water-water HB lifetimes. The ultrafast phosphate-water interactions observed here are in marked contrast to hydration dynamics of phospholipids where a quasi-static inhomogeneous broadening of phosphate vibrations suggests minor structural fluctuations of interfacial water.

  10. Urban vibrations

    DEFF Research Database (Denmark)

    Morrison, Ann; Knudsen, L.; Andersen, Hans Jørgen

    2012-01-01

      lab   studies   in   that   we   found   a   decreased   detection   rate   in   busy   environments.   Here   we   test   with   a   much   larger   sample   and   age   range,   and   contribute   with   the   first   vibration  sensitivity  testing  outside  the  lab  in  an  urban   public...

  11. 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

    2015-08-20

    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, six 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-life of (3.7 ± 0.5) × 10(3) 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.

  12. Coupled channel analysis of the 142Ce (α,α)142Ce* reaction: study of a vibrational-rotational transition nucleus

    International Nuclear Information System (INIS)

    Appoloni, C.R.

    1983-01-01

    The angular distribution of the elastic and inelastic scattering of a particles corresponding to the excitation of the low-lying collective states of 142 Ce were measured at an incident energy of 18.0 MeV. The angular distribution of the following excited states were obtained: 641, 1.219, 1.450, 1.536, 1.653, 1.742, 2.004, 2.043, 2.114, 2.125, 2.279, 2.364, 2.542, 2.604 e 3.067 MeV. The angular distributions of the ground state and the first six excited states were analysed within the flamework of the Anharmonic Vibrational and Symmetric Rotational Models, with the Coupled Channel Theory. The Anharmonic Vibrational Model gave the best and most complete description of the experimental data. The wave functions and the deformation parameters of the analysed states were determined. (Author) [pt

  13. Dynamic mechanical analysis of Norsorex/acrylonitrile butadiene rubber blends and their application in vibration control of steel frames

    Directory of Open Access Journals (Sweden)

    Junhong Xu

    2016-08-01

    Full Text Available The damping properties of acrylonitrile butadiene rubber/Norsorex® blends were investigated by dynamic mechanical analysis. The effects of Norsorex on the damping properties of acrylonitrile butadiene rubber/Norsorex blends were also studied. The results showed that 30-phr Norsorex could dramatically improve the damping of 70-phr acrylonitrile butadiene rubber. Compared with acrylonitrile butadiene rubber, the LA value of acrylonitrile butadiene rubber/Norsorex = 70/30 increased to 7.3 × 108 from 3.0 × 108 Pa K and the TA value increased from 26.6 to 28.4 K. To test the new high-damping-performance blends, shaking table tests on a four-story steel frame with viscoelastic damping wall were designed and the simulations were provided for verification. The experimental results indicated that the viscoelastic damping wall controlled the inter-story displacement well under apg = 7 m/s2, which exceeded the specified limit under uncontrolled conditions. The viscoelastic damping wall showed a better control effect on the displacement response than on the acceleration response subjected to El Centro ground motion for the second to fourth stories. The simulation results of SAP2000 structural analysis software showed good agreement with the experimental results. The differences between the acceleration and displacement time-history responses of the steel frame with acrylonitrile butadiene rubber and acrylonitrile butadiene rubber/Norsorex (70/30 were simulated by SAP2000.

  14. Novel elastic, lattice dynamics and thermodynamic properties of metallic single-layer transition metal phosphides: 2H-M 2P (Mo2P, W2P, Nb2P and Ta2P)

    Science.gov (United States)

    Yin, Jiuren; Wu, Bozhao; Wang, Yanggang; Li, Zhimi; Yao, Yuanpeng; Jiang, Yong; Ding, Yanhuai; Xu, Fu; Zhang, Ping

    2018-04-01

    Recently, there has been a surge of interest in the research of two-dimensional (2D) phosphides due to their unique physical properties and wide applications. Transition metal phosphides 2H-M 2Ps (Mo2P, W2P, Nb2P and Ta2P) show considerable catalytic activity and energy storage potential. However, the electronic structure and mechanical properties of 2D 2H-M 2Ps are still unrevealed. Here, first-principles calculations are employed to investigate the lattice dynamics, elasticity and thermodynamic properties of 2H-M 2Ps. Results show that M 2Ps with lower stiffness exhibit remarkable lateral deformation under unidirectional loads. Due to the largest average Grüneisen parameter, single-layer Nb2P has the strongest anharmonic vibrations, resulting in the highest thermal expansion coefficient. The lattice thermal conductivities of Ta2P, W2P and Nb2P contradict classical theory, which would predict a smaller thermal conductivity due to the much heavier atom mass. Moreover, the calculations also demonstrate that the thermal conductivity of Ta2P is the highest as well as the lowest thermal expansion, owing to its weak anharmonic phonon scattering and the lowest average Grüneisen parameter. The insight provided by this study may be useful for future experimental and theoretical studies concerning 2D transition metal phosphide materials.

  15. Approximating Matsubara dynamics using the planetary model: Tests on liquid water and ice

    Science.gov (United States)

    Willatt, Michael J.; Ceriotti, Michele; Althorpe, Stuart C.

    2018-03-01

    Matsubara dynamics is the quantum-Boltzmann-conserving classical dynamics which remains when real-time coherences are taken out of the exact quantum Liouvillian [T. J. H. Hele et al., J. Chem. Phys. 142, 134103 (2015)]; because of a phase-term, it cannot be used as a practical method without further approximation. Recently, Smith et al. [J. Chem. Phys. 142, 244112 (2015)] developed a "planetary" model dynamics which conserves the Feynman-Kleinert (FK) approximation to the quantum-Boltzmann distribution. Here, we show that for moderately anharmonic potentials, the planetary dynamics gives a good approximation to Matsubara trajectories on the FK potential surface by decoupling the centroid trajectory from the locally harmonic Matsubara fluctuations, which reduce to a single phase-less fluctuation particle (the "planet"). We also show that the FK effective frequency can be approximated by a direct integral over these fluctuations, obviating the need to solve iterative equations. This modification, together with use of thermostatted ring-polymer molecular dynamics, allows us to test the planetary model on water (gas-phase, liquid, and ice) using the q-TIP4P/F potential surface. The "planetary" fluctuations give a poor approximation to the rotational/librational bands in the infrared spectrum, but a good approximation to the bend and stretch bands, where the fluctuation lineshape is found to be motionally narrowed by the vibrations of the centroid.

  16. Characteristics of flow-induced vibration of cross-shaped tube bundle in a cross-flow. Measurement of turbulence-induced fluid dynamic forces in high Reynolds condition

    International Nuclear Information System (INIS)

    Nishihara, Takashi; Tanaka, Nobukazu; Inada, Fumio; Yasuo, Akira

    2001-01-01

    Turbulence-induced fluid dynamic forces acting on a cross-shaped tube bundle in a cross-flow were measured in high Reynolds condition with 1/2 scale model of practical plant. Added mass coefficients are estimated by the ratio of the natural frequency in air to that in water. The following results were obtained. 1. Vortex-induced vibration may not occur in case of cross-shaped tube bundle in dense arrangement. 2. Power spectral density of fluid dynamic forces in drag, lift and torsion direction has similar characteristics. Power spectral density (PSD) of fluid dynamic force in drag and that in lift direction coincide with each other. 3. Nondimensional PSDs of fluid dynamic forces are hardly dependent of Reynolds number in case that Re is less than one million. The correlation equation of turbulence-induced fluid dynamic force in torsion direction is proposed. The estimated amplitudes of turbulence-induced vibration in torsion direction by the correlation equation coincide with those of the experimental results obtained by free-oscillation tests. (author)

  17. Numerical Modelling of Rubber Vibration Isolators: identification of material parameters

    NARCIS (Netherlands)

    Beijers, C.A.J.; Noordman, Bram; de Boer, Andries; Ivanov, N.I.; Crocker, M.J.

    2004-01-01

    Rubber vibration isolators are used for vibration isolation of engines at high frequencies. To make a good prediction regarding the characteristics of a vibration isolator in the design process, numerical models can be used. However, for a reliable prediction of the dynamic behavior of the isolator,

  18. Anharmonic Computations Meet Experiments (IR, Raman, Neutron Diffraction) for Explaining the Behavior of 1,3,5-Tribromo-2,4,6-trimethylbenzene.

    Science.gov (United States)

    Meinnel, Jean; Latouche, Camille; Ghanemi, Soumia; Boucekkine, Abdou; Barone, Vincenzo; Moréac, Alain; Boudjada, Ali

    2016-02-25

    In the present paper we first show the experimental Raman, infrared, and neutron INS spectra of tribromomesitylene (TBM) measured in the range 50-3200 cm(-1) using crystalline powders at 6 or 4 K. Then, the bond lengths and angles determined by neutron diffraction using a TBM single crystal at 14 K are compared to the computed ones at different levels of theory. Anharmonic computations were then performed on the relaxed structure using the VPT2 approach, and for the lowest normal modes, the HRAO model has led to a remarkable agreement for the assignment of the experimental signatures. A particularity appears for frequencies below 150 cm(-1), and in particular for those concerning the energy levels of "hindered rotation" of the three methyl groups, they must be calculated for one-dimensional symmetrical tops independent of the frame vibrations. This fact is consistent with the structure established by neutron diffraction: the protons of the methyl groups undergoing huge "libration" motions are widely spread in space. The values of the transitions between the librational levels determined by inelastic neutron scattering indicate that the hindering potentials are mainly due to intermolecular interactions different for each methyl group in the triclinic cell.

  19. Vibrational properties of amorphous semiconductors

    International Nuclear Information System (INIS)

    Schulz, P.A.B.

    1985-01-01

    A model for the lattice dynamics of a-Si 1-X N X is introduced. This model is based on a Born hamiltonian, solved in the Bethe lattice approximation. Starting from the local density of vibrational states, we analize the infrared absoption spectra of this material. (author) [pt

  20. Pressure measurements of TO-phonon anharmonicity in isotopic ZnS

    Energy Technology Data Exchange (ETDEWEB)

    Tallman, R.E.; Weinstein, B.A. [SUNY at Buffalo, Department of Physics, Buffalo, NY 14260 (United States); Ritter, T.M. [Dept. of Chemistry and Physics, UNC Pembroke, NC 28372 (United States); Cantarero, A. [Dept. of Physics and Institute of Materials Science, University of Valencia (Spain); Serrano, J.; Lauck, R.; Cardona, M. [Max-Planck-Institut fuer Festkoerperforschung, 70569 Stuttgart (Germany)

    2004-03-01

    We have measured the dependence on pressure of the line-widths of the TO and LO Raman phonons of {beta}-ZnS. In order to enhance the phenomena observed, and to eliminate possible effects of isotopic disorder, we have measured a nearly isotopically pure crystal, {sup 68}Zn{sup 32}S. The strongly structured pressure effects observed are interpreted on the basis of anharmonic decay and the corresponding two-phonon density of states. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  1. Current-induced dynamics in carbon atomic contacts

    Directory of Open Access Journals (Sweden)

    Jing-Tao Lü

    2011-12-01

    Full Text Available Background: The effect of electric current on the motion of atoms still poses many questions, and several mechanisms are at play. Recently there has been focus on the importance of the current-induced nonconservative forces (NC and Berry-phase derived forces (BP with respect to the stability of molecular-scale contacts. Systems based on molecules bridging electrically gated graphene electrodes may offer an interesting test-bed for these effects.Results: We employ a semi-classical Langevin approach in combination with DFT calculations to study the current-induced vibrational dynamics of an atomic carbon chain connecting electrically gated graphene electrodes. This illustrates how the device stability can be predicted solely from the modes obtained from the Langevin equation, including the current-induced forces. We point out that the gate offers control of the current, independent of the bias voltage, which can be used to explore current-induced vibrational instabilities due the NC/BP forces. Furthermore, using tight-binding and the Brenner potential we illustrate how Langevin-type molecular-dynamics calculations including the Joule heating effect for the carbon-chain systems can be performed. Molecular dynamics including current-induced forces enables an energy redistribution mechanism among the modes, mediated by anharmonic interactions, which is found to be vital in the description of the electrical heating.Conclusion: We have developed a semiclassical Langevin equation approach that can be used to explore current-induced dynamics and instabilities. We find instabilities at experimentally relevant bias and gate voltages for the carbon-chain system.

  2. Advances in theoretical and experimental XAFS studies of thermodynamic properties, anharmonic effects and structural determination of fcc crystals

    Science.gov (United States)

    Hung, Nguyen Van; Thang, Cu Sy; Duc, Nguyen Ba; Vuong, Dinh Quoc; Tien, Tong Sy

    2017-12-01

    Thermodynamic properties, anharmonic effects and structural determination of fcc crystals have been studied based on the theoretical and experimental Debye-Waller factors presented in terms of cumulant expansion up to the third order, thermal expansion coefficient, X-ray absorption fine structure (XAFS) spectra and their Fourier transform magnitudes. The advances in these studies are performed by the further development of the anharmonic correlated Einstein model primary only for approximating three first XAFS cumulants into the method using that all the considered theoretical and experimental XAFS parameters have been provided based on only the calculated and measured second cumulants. The obtained cumulants describe the anharmonic effects in XAFS contributing to the accurate structural determination. Numerical results for Cu are found to be in good agreement with the experimental values extracted by using the present advanced method and with those obtained by the other measurements.

  3. The curious case of cuprous chloride: Giant thermal resistance and anharmonic quasiparticle spectra driven by dispersion nesting

    Science.gov (United States)

    Mukhopadhyay, Saikat; Bansal, Dipanshu; Delaire, Olivier; Perrodin, Didier; Bourret-Courchesne, Edith; Singh, David J.; Lindsay, Lucas

    2017-09-01

    Strongly anharmonic phonon properties of CuCl are investigated with inelastic neutron-scattering measurements and first-principles simulations. An unusual quasiparticle spectral peak emerges in the phonon density of states with increasing temperature, in both simulations and measurements, emanating from exceptionally strong coupling between conventional phonon modes. Associated with this strong anharmonicity, the lattice thermal conductivity of CuCl is extremely low and exhibits anomalous, nonmonotonic pressure dependence. We show how this behavior arises from the structure of the phonon dispersions augmenting the phase space available for anharmonic three-phonon scattering processes, and contrast this mechanism with common arguments based on negative Grüneisen parameters. These results demonstrate the importance of considering intrinsic phonon-dispersion structure toward understanding scattering processes and designing new ultralow thermal conductivity materials.

  4. A theory of the strain-dependent critical field in Nb3Sn, based on anharmonic phonon generation

    CERN Document Server

    Valentinis, D F; Bordini, B; Rossi, L

    2014-01-01

    We propose a theory to explain the strain dependence of the critical properties in A15 superconductors. Starting from the strong-coupling formula for the critical temperature, and assuming that the strain sensitivity stems mostly from the electron-phonon alpha F-2 function, we link the strain dependence of the critical properties to a widening of alpha F-2. This widening is attributed to the nonlinear generation of phonons, which takes place in the anharmonic deformation potential induced by the strain. Based on the theory of sum- and difference-frequency wave generation in nonlinear media, we obtain an explicit connection between the widening of alpha F-2 and the anharmonic energy. The resulting model is fit to experimental datasets for Nb3Sn, and the anharmonic energy extracted from the fits is compared with first-principles calculations.

  5. Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging

    Czech Academy of Sciences Publication Activity Database

    Dračínský, Martin; Kaminský, Jakub; Bouř, Petr

    2009-01-01

    Roč. 130, č. 9 (2009), 094106/1-094106/13 ISSN 0021-9606 R&D Projects: GA ČR GA203/06/0420; GA ČR GA202/07/0732; GA AV ČR IAA400550702 Institutional research plan: CEZ:AV0Z40550506 Keywords : NMR * anharmonic forces * vibrational averaging Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.093, year: 2009

  6. Infrared spectra and anharmonic coupling of proton-bound nitrogen dimers N2-H+-N2, N2-D+-N2, and15N2-H+-15N2in solid para-hydrogen.

    Science.gov (United States)

    Liao, Hsin-Yi; Tsuge, Masashi; Tan, Jake A; Kuo, Jer-Lai; Lee, Yuan-Pern

    2017-08-09

    The proton-bound nitrogen dimer, N 2 -H + -N 2 , and its isotopologues were investigated by means of vibrational spectroscopy. These species were produced upon electron bombardment of mixtures of N 2 (or 15 N 2 ) and para-hydrogen (p-H 2 ) or normal-D 2 (n-D 2 ) during deposition at 3.2 K. Reduced-dimension anharmonic vibrational Schrödinger equations were constructed to account for the strong anharmonic effects in these protonated species. The fundamental lines of proton motions in N 2 -H + -N 2 were observed at 715.0 (NH + N antisymmetric stretch, ν 4 ), 1129.6 (NH + N bend, ν 6 ), and 2352.7 (antisymmetric NN/NN stretch, ν 3 ) cm -1 , in agreement with values of 763, 1144, and 2423 cm -1 predicted with anharmonic calculations using the discrete-variable representation (DVR) method at the CCSD/aug-cc-pVDZ level. The lines at 1030.2 and 1395.5 cm -1 were assigned to combination bands involving nν 2 + ν 4 (n = 1 and 2) according to theoretical calculations; ν 2 is the N 2 N 2 stretching mode. For 15 N 2 -H + - 15 N 2 in solid p-H 2 , the corresponding major lines were observed at 710.0 (ν 4 ), 1016.7 (ν 2 + ν 4 ), 1124.3 (ν 6 ), 1384.8 (2ν 2 + ν 4 ), and 2274.9 (ν 3 ) cm -1 . For N 2 -D + -N 2 in solid n-D 2 , the corresponding major lines were observed at 494.0 (ν 4 ), 840.7 (ν 2 + ν 4 ), 825.5 (ν 6 ), and 2356.2 (ν 3 ) cm -1 . In addition, two lines at 762.0 (weak) and 808.3 cm -1 were tentatively assigned to be some modes of N 2 -H + -N 2 perturbed or activated by a third N 2 near the proton.

  7. Hot Ground Vibration Tests

    Data.gov (United States)

    National Aeronautics and Space Administration — Ground vibration tests or modal surveys are routinely conducted to support flutter analysis for subsonic and supersonic vehicles. However, vibration testing...

  8. Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use To Assess More Approximate Methods.

    Science.gov (United States)

    Simón-Carballido, Luis; Bao, Junwei Lucas; Alves, Tiago Vinicius; Meana-Pañeda, Rubén; Truhlar, Donald G; Fernández-Ramos, Antonio

    2017-08-08

    In this work we present the extended two-dimensional torsion (E2DT) method and use it to analyze the performance of several methods that incorporate torsional anharmonicity more approximately for calculating rotational-vibrational partition functions. Twenty molecules having two hindered rotors were studied for temperatures between 100 and 2500 K. These molecules present several kinds of situations; they include molecules with nearly separable rotors, molecules in which the reduced moments of inertia change substantially with the internal rotation, and molecules presenting compound rotation. Partition functions obtained by the rigid-rotor harmonic oscillator approximation, a method involving global separability of torsions and the multistructural methods without explicit potential coupling [MS-T(U)] and with explicit potential coupling [MS-T(C)] of torsions, are compared to those obtained with a quantized version - called the extended two-dimensional torsion (E2DT) method - of the extended hindered rotor approximation of Vansteenkiste et al. ( Vansteenkiste et al. J. Chem. Phys. 2006 , 124 , 044314 ). In the E2DT method, quantum effects due to the torsional modes were incorporated by the two-dimensional nonseparable method, which is a method that is based on the solution of the torsional Schrödinger equation and that includes full coupling in both the kinetic and potential energy. By comparing other methods to the E2DT method and to experimental thermochemical data, this study concludes that the harmonic approximation yields very poor results at high temperatures; the global separation of torsions from the rest of the degrees of freedom is not justified even when an accurate method to treat the torsions is employed; it is confirmed that methods based on less complete potential energy coupling of torsions, such as MS-T(U), are not accurate when dealing with rotors with different barrier heights, and more complete inclusion of torsional coupling to the method in MS

  9. Structural Characteristics of Rotate Vector Reducer Free Vibration

    OpenAIRE

    Chen, Chuan; Yang, Yuhu

    2017-01-01

    For RV reducer widely used in robots, vibration significantly affects its performance. A lumped parameter model is developed to investigate free vibration characteristics without and with gyroscopic effects. The dynamic model considers key factors affecting vibration such as involute and cycloid gear mesh stiffness, crankshaft bending stiffness, and bearing stiffness. For both nongyroscopic and gyroscopic systems, free vibrations are examined and compared with each other. Results reveal the s...

  10. Proceedings of second international conference on vibration engineering and technology of machinery

    International Nuclear Information System (INIS)

    2002-12-01

    This volume of proceedings of the conference on vibration engineering cover a wide range of fields spanning diagnostics and condition monitoring, dynamics of rotors, dynamics of structures, computational methods, vehicle dynamics, vibration control, fluid-structure interaction, random and non-linear vibration. Many of these topics are also important to nuclear industry. The papers relevant to INIS are indexed separately

  11. Theoretical study of the C-H/O-H stretching vibrations in malonaldehyde

    Science.gov (United States)

    Pitsevich, G. A.; Malevich, A. E.; Kozlovskaya, E. N.; Doroshenko, I. Yu.; Pogorelov, V. E.; Sablinskas, V.; Balevicius, V.

    2015-06-01

    IR and Raman spectra of the malonaldehyde molecule and its deuterated analogues were calculated in the B3LYP/cc-pVQZ approximation. Anharmonicity effects were taken into account both in the context of a standard model of the second order perturbation theory and by constructing the potential energy surfaces (PES) with a limited number of dimensions using the Cartesian coordinates of the hydroxyl hydrogen atom and the stretching coordinates of С-Н, C-D, O-H, and O-D bonds. It was shown that in each of the two equivalent forms of the molecule, besides the global minimum, an additional local minimum at the PES is formed with the energy more than 3000 cm-1 higher than the energy in the global minimum. Calculations carried out by constructing the 2D and 3D PESs indicate a high anharmonicity level and multiple manifestations of the stretching О-Н vibrations, despite the fact that the model used does not take into account the splitting of the ground-state and excited vibrational energy levels. In particular, the vibration with the frequency 3258 cm-1 may be associated with proton transfer to the region of a local minimum of energy. Comparing the results obtained with the experimental data presented in the literature allowed us to propose a new variant of bands assignments in IR and Raman spectra of the molecule in the spectral region 2500-3500 cm-1.

  12. Optical fiber grating vibration sensor for vibration monitoring of hydraulic pump

    Science.gov (United States)

    Zhang, Zhengyi; Liu, Chuntong; Li, Hongcai; He, Zhenxin; Zhao, Xiaofeng

    2017-06-01

    In view of the existing electrical vibration monitoring traditional hydraulic pump vibration sensor, the high false alarm rate is susceptible to electromagnetic interference and is not easy to achieve long-term reliable monitoring, based on the design of a beam of the uniform strength structure of the fiber Bragg grating (FBG) vibration sensor. In this paper, based on the analysis of the vibration theory of the equal strength beam, the principle of FBG vibration tuning based on the equal intensity beam is derived. According to the practical application of the project, the structural dimensions of the equal strength beam are determined, and the optimization design of the vibrator is carried out. The finite element analysis of the sensor is carried out by ANSYS, and the first order resonant frequency is 94.739 Hz. The vibration test of the sensor is carried out by using the vibration frequency of 35 Hz and the vibration source of 50 Hz. The time domain and frequency domain analysis results of test data show that the sensor has good dynamic response characteristics, which can realize the accurate monitoring of the vibration frequency and meet the special requirements of vibration monitoring of hydraulic pump under specific environment.

  13. Simulation of the elementary evolution operator with the motional states of an ion in an anharmonic trap

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Ludovic; Vaeck, Nathalie [Laboratoire de Chimie Quantique et Photophysique, CP 160/09 Université Libre de Bruxelles, B-1050 Brussels (Belgium); Justum, Yves [Laboratoire de Chimie Physique, UMR 8000 and CNRS, Université Paris-Sud, F-91405 Orsay (France); Desouter-Lecomte, M. [Laboratoire de Chimie Physique, UMR 8000 and CNRS, Université Paris-Sud, F-91405 Orsay (France); Département de Chimie, Université de Liège, Bât B6c, Sart Tilman B-4000, Liège (Belgium)

    2015-04-07

    Following a recent proposal of L. Wang and D. Babikov [J. Chem. Phys. 137, 064301 (2012)], we theoretically illustrate the possibility of using the motional states of a Cd{sup +} ion trapped in a slightly anharmonic potential to simulate the single-particle time-dependent Schrödinger equation. The simulated wave packet is discretized on a spatial grid and the grid points are mapped on the ion motional states which define the qubit network. The localization probability at each grid point is obtained from the population in the corresponding motional state. The quantum gate is the elementary evolution operator corresponding to the time-dependent Schrödinger equation of the simulated system. The corresponding matrix can be estimated by any numerical algorithm. The radio-frequency field which is able to drive this unitary transformation among the qubit states of the ion is obtained by multi-target optimal control theory. The ion is assumed to be cooled in the ground motional state, and the preliminary step consists in initializing the qubits with the amplitudes of the initial simulated wave packet. The time evolution of the localization probability at the grids points is then obtained by successive applications of the gate and reading out the motional state population. The gate field is always identical for a given simulated potential, only the field preparing the initial wave packet has to be optimized for different simulations. We check the stability of the simulation against decoherence due to fluctuating electric fields in the trap electrodes by applying dissipative Lindblad dynamics.

  14. Finite-Temperature Non-equilibrium Quasicontinuum Method based on Langevin Dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Marian, J; Venturini, G; Hansen, B; Knap, J; Ortiz, M; Campbell, G

    2009-05-08

    The concurrent bridging of molecular dynamics and continuum thermodynamics presents a number of challenges, mostly associated with energy transmission and changes in the constitutive description of a material across domain boundaries. In this paper, we propose a framework for simulating coarse dynamic systems in the canonical ensemble using the Quasicontinuum method (QC). The equations of motion are expressed in reduced QC coordinates and are strictly derived from dissipative Lagrangian mechanics. The derivation naturally leads to a classical Langevin implementation where the timescale is governed by vibrations emanating from the finest length scale occurring in the computational cell. The equations of motion are integrated explicitly via Newmark's ({beta} = 0; {gamma} = 1/2) method, leading to a robust numerical behavior and energy conservation. In its current form, the method only allows for wave propagations supported by the less compliant of the two meshes across a heterogeneous boundary, which requires the use of overdamped dynamics to avoid spurious heating due to reflected vibrations. We have applied the method to two independent crystallographic systems characterized by different interatomic potentials (Al and Ta) and have measured thermal expansion in order to quantify the vibrational entropy loss due to homogenization. We rationalize the results in terms of system size, mesh coarseness, and nodal cluster diameter within the framework of the quasiharmonic approximation. For Al, we find that the entropy loss introduced by mesh coarsening varies linearly with the element size, and that volumetric effects are not critical in driving the anharmonic behavior of the simulated systems. In Ta, the anomalies of the interatomic potential employed result in negative and zero thermal expansion at low and high temperatures, respectively.

  15. Benefits of Spacecraft Level Vibration Testing

    Science.gov (United States)

    Gordon, Scott; Kern, Dennis L.

    2015-01-01

    NASA-HDBK-7008 Spacecraft Level Dynamic Environments Testing discusses the approaches, benefits, dangers, and recommended practices for spacecraft level dynamic environments testing, including vibration testing. This paper discusses in additional detail the benefits and actual experiences of vibration testing spacecraft for NASA Goddard Space Flight Center (GSFC) and Jet Propulsion Laboratory (JPL) flight projects. JPL and GSFC have both similarities and differences in their spacecraft level vibration test approach: JPL uses a random vibration input and a frequency range usually starting at 5 Hz and extending to as high as 250 Hz. GSFC uses a sine sweep vibration input and a frequency range usually starting at 5 Hz and extending only to the limits of the coupled loads analysis (typically 50 to 60 Hz). However, both JPL and GSFC use force limiting to realistically notch spacecraft resonances and response (acceleration) limiting as necessary to protect spacecraft structure and hardware from exceeding design strength capabilities. Despite GSFC and JPL differences in spacecraft level vibration test approaches, both have uncovered a significant number of spacecraft design and workmanship anomalies in vibration tests. This paper will give an overview of JPL and GSFC spacecraft vibration testing approaches and provide a detailed description of spacecraft anomalies revealed.

  16. Vibration analysis and vibration damage assessment in nuclear and process equipment

    International Nuclear Information System (INIS)

    Pettigrew, M.J.; Taylor, C.E.; Fisher, N.J.; Yetisir, M.; Smith, B.A.W.

    1997-01-01

    Component failures due to excessive flow-induced vibration are still affecting the performance and reliability of process and nuclear components. The purpose of this paper is to discuss flow-induced vibration analysis and vibration damage prediction. Vibration excitation mechanisms are described with particular emphasis on fluid elastic instability. The dynamic characteristics of process and power equipment are explained. The statistical nature of some parameters, in particular support conditions, is discussed. The prediction of fretting-wear damage is approached from several points-of-view. An energy approach to formulate fretting-wear damage is proposed. (author)

  17. Principal Component Analysis in the Nonlinear Dynamics of Beams: Purification of the Signal from Noise Induced by the Nonlinearity of Beam Vibrations

    Directory of Open Access Journals (Sweden)

    A. V. Krysko

    2017-01-01

    Full Text Available The paper discusses the impact of the von Kármán type geometric nonlinearity introduced to a mathematical model of beam vibrations on the amplitude-frequency characteristics of the signal for the proposed mathematical models of beam vibrations. An attempt is made to separate vibrations of continuous mechanical systems subjected to a harmonic load from noise induced by the nonlinearity of the system by employing the principal component analysis (PCA. Straight beams lying on Winkler foundations are analysed. Differential equations are obtained based on the Bernoulli-Euler, Timoshenko, and Sheremetev-Pelekh-Levinson-Reddy hypotheses. Solutions to linear and nonlinear differential equations are found using the principal component analysis (PCA.

  18. Parametrization of an anharmonic Kirkwood–Keating potential for AlxGa1?xAs alloys

    NARCIS (Netherlands)

    Sim, E.; Beckers, J.; De Leeuw, S.; Thorpe, M.; Ratner, M.A.

    2005-01-01

    We introduce a simple semiempirical anharmonic Kirkwood–Keating potential to model AxB1?xC-type semiconductors. The potential consists of the Morse strain energy and Coulomb interaction terms. The optical constants of pure components, AB and BC, were employed to fit the potential parameters such as

  19. selective excitation of vibrational modes of polyatomic molecule

    Indian Academy of Sciences (India)

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

  20. Ultrafast time-resolved electron diffraction on adsorbate systems on silicon surfaces. Vibrational excitation in monllayers and dynamics of phase transitions

    International Nuclear Information System (INIS)

    Moellenbeck, Simone

    2011-01-01

    In the present work ultra fast time resolved electron diffraction (TR-RHEED) at various adsorbate systems on silicon (Si) substrates was performed. Using the Debye-Waller-effect, the vibrational amplitude of the excited adsorbate atoms can be directly observed in the experiments as a function of time. For a coverage of 4/3 monolayers Lead (Pb) on Si(1 1 1) forms a (√(3) x √(3))-reconstruction. The transient intensity evolution of the diffraction spots is recorded in a TR-RHEED-experiment. After excitation with a fs-laser pulse the intensity decreases due to the Debye-Waller-effect. The temporal behavior of the de-excitation process can be described with two exponential functions: a short time constant of 100 ps and a long one of 2800 ps. The two time constants can be assigned to two different phonon modes of the Pb-adsorbate. The huge difference between the two time constants and thus difference in the coupling to the substrate is explained by the bonding geometry in the structural model. To confirm this possible explanation, further TR-RHEED-experiments for the (√(7) x √(3))-reconstruction of Pb on Si(1 1 1) were performed. The (√(7) x √(3))-reconstruction with a coverage of 1.2 monolayers shows comparable structural elements. The transient intensity evolution can be described with the identical two time constants. In addition, first experiments on the β (√(3) x √(3))-phase of Pb/Si(1 1 1) are presented. This β (√(3) x √(3))-reconstruction, with a coverage of 1/3 monolayers of Pb, shows a phase transition to a (3 x 3)-reconstruction, which was observed in the experiments. Further investigated adsorbate systems are: (√(3) x √(3))Ag/Si(1 1 1), (√(3) x √(3))In/Si(1 1 1), (√(31) x √(31))In/Si(1 1 1), and (√(3) x √(3))Bi/Si(1 1 1). In the second part of the present work the structural dynamics of strongly driven surface phase transitions was analysed for the first time with TR-RHEED. As a first modell system, the Si(0 0 1) c(4 x 2