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Sample records for vibrational relaxation dynamics

  1. Ultrafast electronic relaxation and vibrational dynamics in a polyacetylene derivative

    Science.gov (United States)

    Kobayashi, Takayoshi; Iiyama, Tsugumasa; Okamura, Kotaro; Du, Juan; Masuda, Toshio

    2013-04-01

    Real-time vibrational spectra in a polyacetylene derivative, poly[o-TFMPA([o-(trifluoromethyl) phenyl]acetylene)] in a broad electronic spectral region were observed using a sub-7-fs laser. Using the frequencies and initial phases of vibrational modes obtained by the spectroscopy, the assignment of the wavepackets was made. From the first moment, Huang-Rhys parameters were determined for six most prominent modes, which characterize the potential hypersurface composed of multi-dimensional vibrational mode spaces.

  2. 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.

  3. 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

  4. 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

  5. Vibrational and Rotational Energy Relaxation in Liquids

    DEFF Research Database (Denmark)

    Petersen, Jakob

    Vibrational and rotational energy relaxation in liquids are studied by means of computer simulations. As a precursor for studying vibrational energy relaxation of a solute molecule subsequent to the formation of a chemical bond, the validity of the classical Bersohn-Zewail model for describing......, the vibrational energy relaxation of I2 subsequent to photodissociation and recombination in CCl4 is studied using classical Molecular Dynamics simulations. The vibrational relaxation times and the time-dependent I-I pair distribution function are compared to new experimental results, and a qualitative agreement...... the intramolecular dynamics during photodissociation is investigated. The apparent agreement with quantum mechanical calculations is shown to be in contrast to the applicability of the individual approximations used in deriving the model from a quantum mechanical treatment. In the spirit of the Bersohn-Zewail model...

  6. Femtosecond dynamics of fundamental reaction processes in liquids: Proton transfer, geminate recombination, isomerization and vibrational relaxation

    Energy Technology Data Exchange (ETDEWEB)

    Schwartz, Benjamin Joel [Univ. of California, Berkeley, CA (United States)

    1992-11-01

    The fast excited state intramolecular proton transfer of 3-hydroxyflavone is measured and effects of external hydrogen-bonding interactions on the proton transfer are studied. The proton transfer takes place in ~240 fsec in nonpolar environments, but becomes faster than instrumental resolution of 110 fsec in methanol solution. The dynamics following photodissociation of CH2I2 and other small molecules provide the first direct observations of geminate recombination. The recombination of many different photodissociating species occurs on a ~350 fsec time scale. Results show that recombination yields but not rates depend on the solvent environment and suggest that recombination kinetics are dominated by a single collision with surrounding solvent cage. Studies of sterically locked phenyl-substituted butadienes offer new insights into the electronic structure and isomerization behavior of conjugated polyenes. Data show no simple correlation between hinderance of specific large amplitude motions and signatures of isomerizative behavior such as viscosity dependent excited state lifetimes, implying that the isomerization does not provide a suitable for simple condensed phase reaction rate theories. The spectral dynamics of a photochromic spiropyran indicate that recombination, isomerization and vibrational relaxation all play important roles in photoreactivity of complex molecules. The interplay of these microscopic phenomena and their effect on macroscopic properties such as photochromism are discussed. All the results indicate that the initial steps of the photochromic reaction process occur extremely rapidly. Laser system and computer codes for data analysis are discussed.

  7. Ultrafast Relaxation Dynamics of Photoexcited Heme Model Compounds: Observation of Multiple Electronic Spin States and Vibrational Cooling.

    Science.gov (United States)

    Govind, Chinju; Karunakaran, Venugopal

    2017-04-13

    Hemin is a unique model compound of heme proteins carrying out variable biological functions. Here, the excited state relaxation dynamics of heme model compounds in the ferric form are systematically investigated by changing the axial ligand (Cl/Br), the peripheral substituent (vinyl/ethyl-meso), and the solvent (methanol/DMSO) using femtosecond pump-probe spectroscopy upon excitation at 380 nm. The relaxation time constants of these model compounds are obtained by global analysis. Excited state deactivation pathway of the model compounds comprising the decay of the porphyrin excited state (S*) to ligand to metal charge transfer state (LMCT, τ 1 ), back electron transfer from metal to ligand (MLCT, τ 2 ), and relaxation to the ground state through different electronic spin states of iron (τ 3 and τ 4 ) are proposed along with the vibrational cooling processes. This is based on the excited state absorption spectral evolution, similarities between the transient absorption spectra of the ferric form and steady state absorption spectra of the low-spin ferrous form, and the data analysis. The observation of an increase of all the relaxation time constants in DMSO compared to the methanol reflects the stabilization of intermediate states involved in the electronic relaxation. The transient absorption spectra of met-myoglobin are also measured for comparison. Thus, the transient absorption spectra of these model compounds reveal the involvement of multiple iron spin states in the electronic relaxation dynamics, which could be an alternative pathway to the ground state beside the vibrational cooling processes and associated with the inherent features of the heme b type.

  8. Vibrational energy relaxation in liquids

    Science.gov (United States)

    Chesnoy, J.; Gale, G. M.

    The de-excitation of the vibrational population of small molecules in the liquid state is considered. Experimental techniques applicable to the measurement of relaxation times in dense phases are first described. Theoretical approaches are subsequently developed with special emphasis on the relationship between ab-initio quantum methods and binary interaction models. Finally, a selection of experimental results is analysed in the light of these theories. Special attention is given to the dependence of the relaxation time on experimental parameters such as density, temperature or the concentration of a mixture. The behaviour of the relaxation time across the liquid/solid phase transition is also treated. La désexcitation vibrationnelle de petites molécules est étudiée en phase liquide. Les techniques expérimentales utilisables pour mesurer les temps de relaxation en phase dense sont d'abord décrites. Les approches théoriques sont ensuite développées en montrant en particulier les liens entre les deux principales : l'approche quantique ab-initio et les modèles d'interaction binaire. Un choix de résultats expérimentaux est finalement analysé à la lumière de ces théories. Les dépendances des temps de relaxation envers les paramètres expérimentaux, comme la densité, la température ou la concentration d'un mélange, sont spécialement étudiées. Le comportement de la relaxation à la transition liquide/solide est aussi abordé.

  9. Femtosecond dynamics of fundamental reaction processes in liquids: Proton transfer, geminate recombination, isomerization and vibrational relaxation. [Spiropyrans

    Energy Technology Data Exchange (ETDEWEB)

    Schwartz, B.J.

    1992-11-01

    The fast excited state intramolecular proton transfer of 3-hydroxyflavone is measured and effects of external hydrogen-bonding interactions on the proton transfer are studied. The proton transfer takes place in [approximately]240 fsec in nonpolar environments, but becomes faster than instrumental resolution of 110 fsec in methanol solution. The dynamics following photodissociation of CH[sub 2]I[sub 2] and other small molecules provide the first direct observations of geminate recombination. The recombination of many different photodissociating species occurs on a [approximately]350 fsec time scale. Results show that recombination yields but not rates depend on the solvent environment and suggest that recombination kinetics are dominated by a single collision with surrounding solvent cage. Studies of sterically locked phenyl-substituted butadienes offer new insights into the electronic structure and isomerization behavior of conjugated polyenes. Data show no simple correlation between hinderance of specific large amplitude motions and signatures of isomerizative behavior such as viscosity dependent excited state lifetimes, implying that the isomerization does not provide a suitable for simple condensed phase reaction rate theories. The spectral dynamics of a photochromic spiropyran indicate that recombination, isomerization and vibrational relaxation all play important roles in photoreactivity of complex molecules. The interplay of these microscopic phenomena and their effect on macroscopic properties such as photochromism are discussed. All the results indicate that the initial steps of the photochromic reaction process occur extremely rapidly. Laser system and computer codes for data analysis are discussed.

  10. Molecular dynamics simulations and instantaneous normal-mode analysis of the vibrational relaxation of the C-H stretching modes of N-methylacetamide-d in liquid deuterated water.

    Science.gov (United States)

    Bastida, Adolfo; Soler, Miguel A; Zúñiga, José; Requena, Alberto; Kalstein, Adrián; Fernández-Alberti, Sebastian

    2010-11-04

    Nonequilibrium molecular dynamics (MD) simulations and instantaneous normal mode (INMs) analyses are used to study the vibrational relaxation of the C-H stretching modes (ν(s)(CH₃)) of deuterated N-methylacetamide (NMAD) in aqueous (D2O) solution. The INMs are identified unequivocally in terms of the equilibrium normal modes (ENMs), or groups of them, using a restricted version of the recently proposed Min-Cost assignment method. After excitation of the parent ν(s)(CH₃) modes with one vibrational quantum, the vibrational energy is shown to dissipate through both intramolecular vibrational redistribution (IVR) and intermolecular vibrational energy transfer (VET). The decay of the vibrational energy of the ν(s)(CH₃) modes is well fitted to a triple exponential function, with each characterizing a well-defined stage of the entire relaxation process. The first, and major, relaxation stage corresponds to a coherent ultrashort (τ(rel) = 0.07 ps) energy transfer from the parent ν(s)(CH₃) modes to the methyl bending modes δ(CH₃), so that the initially excited state rapidly evolves into a mixed stretch-bend state. In the second stage, characterized by a time of 0.92 ps, the vibrational energy flows through IVR to a number of mid-range-energy vibrations of the solute. In the third stage, the vibrational energy accumulated in the excited modes dissipates into the bath through an indirect VET process mediated by lower-energy modes, on a time scale of 10.6 ps. All the specific relaxation channels participating in the whole relaxation process are properly identified. The results from the simulations are finally compared with the recent experimental measurements of the ν(s)(CH₃) vibrational energy relaxation in NMAD/D₂O(l) reported by Dlott et al. (J. Phys. Chem. A 2009, 113, 75.) using ultrafast infrared-Raman spectroscopy.

  11. Efforts toward developing probes of protein dynamics: vibrational dephasing and relaxation of carbon-deuterium stretching modes in deuterated leucine.

    Science.gov (United States)

    Zimmermann, Jörg; Gundogdu, Kenan; Cremeens, Matthew E; Bandaria, Jigar N; Hwang, Gil Tae; Thielges, Megan C; Cheatum, Christopher M; Romesberg, Floyd E

    2009-06-11

    The spectral position of C-D stretching absorptions in the so-called "transparent window" of protein absorption (1800-2300 cm(-1)) makes them well suited as probes of protein dynamics with high temporal and structural resolution. We have previously incorporated single deuterated amino acids into proteins to site-selectively follow protein folding and ligand binding by steady-state FT IR spectroscopy. Ultimately, our goal is to use C-D bonds as probes in time-resolved IR spectroscopy to study dynamics and intramolecular vibrational energy redistribution (IVR) in proteins. As a step toward this goal, we now present the first time-resolved experiments characterizing the population and dephasing dynamics of selectively excited C-D bonds in a deuterated amino acid. Three differently deuterated, Boc-protected leucines were selected to systematically alter the number of additional C-D bonds that may mediate IVR out of the initially populated bright C-D stretching mode. Three-pulse photon echo experiments show that the steady-state C-D absorption linewidths are broadened by both homogeneous and inhomogeneous effects, and transient grating experiments reveal that IVR occurs on a subpicosecond time scale and is nonstatistical. The results have important implications for the interpretation of steady-state C-D spectra and demonstrate the potential utility of C-D bonds as probes of dynamics and IVR within a protein.

  12. Simulations of vibrational relaxation in dense molecular fluids

    Energy Technology Data Exchange (ETDEWEB)

    Holian, B.L.

    1985-07-01

    In the understanding of high-temperatre and -pressure chemistry in explosives, first step is the study of the transfer of energy from translational degrees of freedom into internal vibrations of the molecules. We present new methods using nonequilibrium molecular dynamics (NEMD) for measuring vibrational relaxation in a diatomic fluid, where we expect a classical treatment of many-body collisions to be relevant because of the high densities (2 to 3 times compressed compared to the normal fluid) and high temperatures (2000 to 4000 K) involved behind detonation waves. NEMD techniques are discussed, including their limitations, and qualitative results presented.

  13. Vibrational relaxation pathways of AI and AII modes in N-methylacetamide clusters

    NARCIS (Netherlands)

    Piatkowski, L.; Bakker, H.J.

    2010-01-01

    We studied the pathways of vibrational energy relaxation of the amide I (~1660 cm-1) and amide II (~1560 cm-1) vibrational modes of N-methylacetamide (NMA) in CCl4 solution using two-color femtosecond vibrational spectroscopy. We measured the transient spectral dynamics upon excitation of each of

  14. Vibrational Energy Relaxation in Water-Acetonitrile Mixtures

    NARCIS (Netherlands)

    Cringus, Dan; Yeremenko, Sergey; Pshenichnikov, Maxim S.; Wiersma, Douwe A.; Kobayashi, Takayoshi; Kobayashi, Tetsuro; Nelson, Keith A.; Okada, Tadashi; Silvestri, Sandro De

    2004-01-01

    IR pump-probe spectroscopy is used to study the effect of hydrogen bonding on the vibrational energy relaxation pathways. Hydrogen bonding accelerates the population relaxation from 12ps in diluted acetonitrile solution to 700fs in bulk water.

  15. Vibrational energy relaxation in water-acetonitrile mixtures

    NARCIS (Netherlands)

    Cringus, D; Yeremenko, S; Pshenichnikov, MS; Wiersma, DA; Kobayashi, T; Okada, T; Kobayashi, T; Nelson, KA; DeSilvestri, S

    2005-01-01

    IR pump-probe spectroscopy is used to study the effect of hydrogen bonding on the vibrational energy relaxation pathways. Hydrogen bonding accelerates the population relaxation from 12ps in diluted acetonitrile solution to 700fs in bulk water.

  16. Vibrational energy relaxation in water-acetonitrile mixtures

    NARCIS (Netherlands)

    Cringus, Dan; Yeremenko, Sergey; Pshenichnikov, Maxim S.; Wiersma, Douwe A.

    2004-01-01

    IR pump-probe spectroscopy is used to study the effect of hydrogen bonding on the vibrational energy relaxation pathways. Hydrogen bonding accelerates the population relaxation from 12ps in diluted acetonitrile solution to 700fs in bulk water.

  17. Vibrational relaxation of hot carriers in C60 molecule

    Science.gov (United States)

    Madjet, Mohamed; Chakraborty, Himadri

    2017-04-01

    Electron-phonon coupling in molecular systems is at the heart of several important physical phenomena, including the mobility of carriers in organic electronic devices. Following the optical absorption, the vibrational relaxation of excited (hot) electrons and holes to the fullerene band-edges driven by electron-phonon coupling, known as the hot carrier thermalization process, is of particular fundamental interest. Using the non-adiabatic molecular dynamical methodology (PYXAID + Quantum Espresso) based on density functional approach, we have performed a simulation of vibrionic relaxations of hot carriers in C60. Time-dependent population decays and transfers in the femtosecond scale from various excited states to the states at the band-edge are calculated to study the details of this relaxation process. This work was supported by the U.S. National Science Foundation.

  18. Vibrational and rotational relaxation times of solvated molecular ions

    Science.gov (United States)

    Li, M.; Owrutsky, J.; Sarisky, M.; Culver, J. P.; Yodh, A.; Hochstrasser, R. M.

    1993-04-01

    Infrared pump-probe and infrared polarization spectroscopy have been used to measure the vibrational relaxation times (T1) of the antisymmetric stretching mode and the reorientation times (TR) for N3-, NCS-, and NCO- in D2O and/or methanol. For N3-, experiments were also conducted in H2O and hexamethyl-phosphamide (HPMA) solutions. The rapid vibrational relaxation and slow reorientation observed demonstrate strong coupling between the ions and the solvents. Longer vibrational relaxation and shorter reorientation times measured for NCS- reveal weaker solvent interactions that may be due to the importance of the charge distribution and the form of the normal coordinate. A comparison of the T1 and TR times in different solvents permits a determination of the relative interaction strengths for the solvents investigated. The relatively weaker coupling of N3- in the aprotic solvent HMPA demonstrates the importance of hydrogen bonding in strong solvent interactions in ionic solutions. The experimental results are compared with recent molecular dynamics simulations of ionic solutions.

  19. Vibrational Relaxation in Neat Crystals of Naphthalene by Picosecond CARS

    NARCIS (Netherlands)

    Hesp, Ben H.; Wiersma, Douwe A.

    1980-01-01

    Picosecond delayed CARS experiments on totally symmetric modes in naphthalene at 1.5 K are reported. The Raman lineshape of the vibrational excitons is lorentzian and vibrational relaxation can be surprisingly slow. The Raman lineshape of the Ag exciton level of the 766 cm-1 vibrational mode reveals

  20. Direct Dynamics Studies of a Binuclear Metal Complex in Solution: The Interplay Between Vibrational Relaxation, Coherence, and Solvent Effects

    DEFF Research Database (Denmark)

    Dohn, Asmus Ougaard; Jónsson, Elvar Örn; Kjær, Kasper Skov

    2014-01-01

    By using a newly implemented QM/MM multiscale MD method to simulate the excited state dynamics of the Ir2(dimen)42+ (dimen = 1,8-diisocyano-p-menthane) complex, we not only report on results that support the two experimentally observed coherent dynamical modes in the molecule but also reveal...

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

    Energy Technology Data Exchange (ETDEWEB)

    Dasch, C.J.

    1978-09-01

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

  2. Vibrational Energy Relaxation: A Benchmark for Mixed Quantum-Classical Methods.

    Science.gov (United States)

    Jain, Amber; Subotnik, Joseph E

    2018-01-11

    We investigate the ability of mixed quantum-classical methods to capture the dynamics of vibrational energy relaxation. Several methods, including surface hopping, and Ehrenfest and symmetrical quasiclassical (SQC) dynamics, are benchmarked for the exactly solvable model problem of a harmonic oscillator bilinearly coupled to a bath of harmonic oscillators. Results show that, very often, one can recover accurate vibrational relaxation rates and detailed balance using simple mixed quantum-classical approaches. A few anomalous results do appear, however, especially regarding Ehrenfest and SQC dynamics.

  3. Vibrational relaxation beyond the linear damping limit in two-dimensional optical spectra of molecular aggregates

    Science.gov (United States)

    Perlík, Václav; Šanda, František

    2017-08-01

    We present a computational model for the spectra of molecular aggregates with signatures of vibronic progression. Vibronic dynamics is implemented by coupling the dynamics of Frenkel excitons with underdamped vibrations. Vibrational dynamics includes linear damping resulting in the exponential decay and quadratic damping inducing subexponential or power law relaxation and increasing vibrational decoherence as demonstrated on lineshapes of the absorption spectrum. Simulations of the third-order coherent response account for bath reorganization during excitonic transport, which allows us to study the line-shape evolution of cross peaks of 2D spectra.

  4. 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.

  5. Strong enhancement of vibrational relaxation by Watson-Crick base pairing.

    Science.gov (United States)

    Woutersen, Sander; Cristalli, Gloria

    2004-09-15

    We have studied the ultrafast dynamics of NH-stretch vibrational excitations in Watson-Crick base pairs consisting of adenine and uracil derivatives. To estimate the influence of the A:U hydrogen bonding on the vibrational dynamics, we have also studied the uracil derivative in monomeric form. The vibrational relaxation of the NH-stretching mode is found to occur much faster in the Watson-Crick base pair than in monomeric uracil. From the delay dependence of the transient vibrational spectra, it can be concluded that both in base-paired and monomeric uracil, the energy relaxation takes place in two steps, the first step being a rapid transfer of energy from the NH-stretching mode to an accepting mode, the second step the relaxation of this accepting mode. The transient spectra show evidence that in the base pair the hydrogen bond between the nucleobases acts as the accepting mode, and that the hydrogen bonding between the bases is responsible for the extremely fast vibrational relaxation in this system.

  6. Vibrational energy relaxation of a diatomic molecule in a room-temperature ionic liquid.

    Science.gov (United States)

    Shim, Youngseon; Kim, Hyung J

    2006-07-14

    Vibrational energy relaxation (VER) dynamics of a diatomic solute in ionic liquid 1-ethyl-3-methylimidazolium hexafluorophosphate (EMI(+)PF(6) (-)) are studied via equilibrium and nonequilibrium molecular dynamics simulations. The time scale for VER is found to decrease markedly with the increasing solute dipole moment, consonant with many previous studies in polar solvents. A detailed analysis of nonequilibrium results shows that for a dipolar solute, dissipation of an excess solute vibrational energy occurs almost exclusively via the Lennard-Jones interactions between the solute and solvent, while an oscillatory energy exchange between the two is mainly controlled by their electrostatic interactions. Regardless of the anharmonicity of the solute vibrational potential, VER becomes accelerated as the initial vibrational energy increases. This is attributed primarily to the enhancement in variations of the solvent force on the solute bond, induced by large-amplitude solute vibrations. One interesting finding is that if a time variable scaled with the initial excitation energy is employed, dissipation dynamics of the excess vibrational energy of the dipolar solute tend to show a universal behavior irrespective of its initial vibrational state. Comparison with water and acetonitrile shows that overall characteristics of VER in EMI(+)PF(6) (-) are similar to those in acetonitrile, while relaxation in water is much faster than the two. It is also found that the Landau-Teller theory predictions for VER time scale obtained via equilibrium simulations of the solvent force autocorrelation function are in reasonable agreement with the nonequilibrium results.

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

    Science.gov (United States)

    Larsen, Ross E.; Stratt, Richard M.

    1999-01-01

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

  8. Vibrational relaxation pathways of AI and AII modes in N-methylacetamide clusters.

    Science.gov (United States)

    Piatkowski, L; Bakker, H J

    2010-11-04

    We studied the pathways of vibrational energy relaxation of the amide I (~1660 cm⁻¹) and amide II (~1560 cm⁻¹) vibrational modes of N-methylacetamide (NMA) in CCl₄ solution using two-color femtosecond vibrational spectroscopy. We measured the transient spectral dynamics upon excitation of each of these amide modes. The results show that there is no energy transfer between the amide I (AI) and amide II (AII) modes. Instead we find that the vibrational energy is transferred on a picosecond time scale to a common combination tone of lower-frequency modes. By use of polarization-resolved femtosecond pump-probe measurements we also study the reorientation dynamics of the NMA molecules and the relative angle between the transition dipole moments of the AI and AII vibrations. The spectral dynamics at later times after the excitation (>40 ps) reveal the presence of a dissociation process of the NMA aggregates, trimers, and higher order structures into dimers and monomers. By measuring the dissociation kinetics at different temperatures, we determined the activation energy of this dissociation E(a) = 35 ± 3 kJ mol⁻¹.

  9. Relaxation dynamics of iron-group dihalides

    Science.gov (United States)

    Gulpinar, Gul; Demirhan, Dogan; Buyukkilic, Fevzi

    2007-02-01

    In this study, the relaxation dynamics of iron-group dihalides by making use of spin- 1/2 metamagnetic Ising model has been formulated by the method of thermodynamics of irreversible processes. Using a molecular field approximation for the magnetic Gibbs energy, the magnetic Gibbs energy production in the irreversible process is calculated and time derivatives of the order parameters are treated as fluxes conjugate to their appropriate generalized forces in the sense of Onsager’s theory of irreversible thermodynamics. Two relaxation times are calculated and their temperature variances are examined. Moreover, the phase transition behaviors of the relaxation times are also obtained anaytically via the critical exponents.

  10. Tracking ultrafast relaxation dynamics of furan by femtosecond photoelectron imaging

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yuzhu, E-mail: yuzhu.liu@gmail.com [School of Physics and Optoelectronic Engineering, Nanjing University of Information Science and Technology, Nanjing 210044 (China); Knopp, Gregor [Paul Scherrer Institute, Villigen 5232 (Switzerland); Qin, Chaochao [Department of Physics, Henan Normal University, Xinxiang 453007 (China); Gerber, Thomas [Paul Scherrer Institute, Villigen 5232 (Switzerland)

    2015-01-13

    Graphical abstract: - Highlights: • Relaxation dynamics of furan are tracked by femtosecond photoelectron imaging. • The mechanism for ultrafast formation of α-carbene and β-carbene is proposed. • Ultrafast internal conversion from S{sub 2} to S{sub 1} is observed. • The transient characteristics of the fragment ions are obtained. • Single-color multi-photon ionization dynamics at 800 nm are also studied. - Abstract: Ultrafast internal conversion dynamics of furan has been studied by femtosecond photoelectron imaging (PEI) coupled with photofragmentation (PF) spectroscopy. Photoelectron imaging of single-color multi-photon ionization and two-color pump–probe ionization are obtained and analyzed. Photoelectron bands are assigned to the related states. The time evolution of the photoelectron signal by pump–probe ionization can be well described by a biexponential decay: two rapid relaxation pathways with time constants of ∼15 fs and 85 (±11) fs. The rapid relaxation is ascribed to the ultrafast internal conversion (IC) from the S{sub 2} state to the vibrationally hot S{sub 1} state. The second relaxation process is attributed to the redistributions and depopulation of secondarily populated high vibronic S{sub 1} state and the formation of α-carbene and β-carbene by H immigration. Additionally, the transient characteristics of the fragment ions are also measured and discussed as a complementary understanding.

  11. Dynamics of Knot Relaxation in Stretched DNA

    Science.gov (United States)

    Klotz, Alexander; Narsimhan, Vivek; Soh, Beatrice; Doyle, Patrick

    Knots occur naturally in biological DNA and have been shown to be relevant for next-generation sequencing applications. Knots and other topological constraints in bulk polymer systems have been shown to influence the overall dynamical behavior of aggregate materials, but it is an open question as to the role that individual knots play in polymer dynamics. Here, we investigated the dynamics of polymer knot relaxation by stretching knotted DNA with an extensional field in a microfluidic device and allowing it to relax to its coiled state, measuring the growth rate of the knot using fluorescence microscopy. We find that knots swell during relaxation with a timescale comparable to that of the end-to-end relaxation. The knot growth timescale in insensitive to differences in the perceived topological complexity of the knot and increases with polymer chain length with the same scaling as the end-to-end relaxation timescale. These findings suggest that the timescale governing the swelling of knots in initially stretched chains is subject to global rather than local polymer dynamics. NSF, SMART, NSERC.

  12. Relaxation of vibrationally excited states in solid "nitrate-nitrite" binary systems

    Science.gov (United States)

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

    2017-10-01

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

  13. Dynamical response of vibrating ferromagnets

    CERN Document Server

    Gaganidze, E; Ziese, M

    2000-01-01

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

  14. Signal prediction by anticipatory relaxation dynamics

    Science.gov (United States)

    Voss, Henning U.

    2016-03-01

    Real-time prediction of signals is a task often encountered in control problems as well as by living systems. Here, a parsimonious prediction approach based on the coupling of a linear relaxation-delay system to a smooth, stationary signal is described. The resulting anticipatory relaxation dynamics (ARD) is a frequency-dependent predictor of future signal values. ARD not only approximately predicts signals on average but can anticipate the occurrence of signal peaks, too. This can be explained by recognizing ARD as an input-output system with negative group delay. It is characterized, including its prediction horizon, by its analytically given frequency response function.

  15. Charge relaxation dynamics of an electrolytic nanocapacitor

    CERN Document Server

    Thakore, Vaibhav

    2013-01-01

    Understanding ion relaxation dynamics in overlapping electric double layers (EDLs) is critical for the development of efficient nanotechnology based electrochemical energy storage, electrochemomechanical energy conversion and bioelectrochemical sensing devices besides controlled synthesis of nanostructured materials. Here, using Lattice Boltzmann (LB) method, we present results from the simulations of an electrolytic nanocapacitor subjected to a step potential at t = 0 for various degrees of EDL overlap, solvent viscosities, ratios of cation to anion diffusivity and electrode separations. A continuously varying molecular speed dependent relaxation time, proposed for use with the LB equation, recovers the correct microscopic description of molecular collision phenomena and holds promise for enhancing the stability of the LB algorithm. Results for large EDL overlap showed oscillatory behavior for ionic current densities in contrast to monotonic relaxation to equilibrium for low EDL overlap. Further, at low solv...

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

    Indian Academy of Sciences (India)

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

  17. Analysis of vibroprotection characteristics of pneumatic relaxation seat suspension with capability of vibration energy recuperation

    Directory of Open Access Journals (Sweden)

    Lyashenko Mikhail

    2017-01-01

    Full Text Available This paper proposes mechanism and control algorithm for pneumatic relaxation system of suspension with vibration energy recuperation applied to standard vehicle operator seat (“Sibeko” company. Mathematical model of the seat pneumatic relaxation suspension with two additional air volumes was created. Pneumatic motor – recuperator activated by means of air flow from the one additional volume to another is installed in air piping between additional volumes. Computational research was made in Matlab/Simulink. Amplitude-frequency characteristics of transmission coefficient for standard and proposed suspensions were plotted for preliminary evaluation of vibration protection properties of seat suspension. Performed comparative analysis of amplitude-frequency characteristics shows that noticeable improvement of vibration protection properties of pneumatic relaxation suspension system with vibration energy recuperation in comparison with standard system both in region of resonance disturbances and in above-resonance region. Main ways for further improvement of vibration protection properties of proposed system were marked out.

  18. Time scales of relaxation dynamics during transient conditions in two-phase flow: RELAXATION DYNAMICS

    Energy Technology Data Exchange (ETDEWEB)

    Schlüter, Steffen [School of Chemical, Biological and Environmental Engineering, Oregon State University, Corvallis Oregon USA; Department Soil Physics, Helmholtz-Centre for Environmental Research-UFZ, Halle Germany; Berg, Steffen [Shell Global Solutions International B.V., Rijswijk Netherlands; Li, Tianyi [School of Chemical, Biological and Environmental Engineering, Oregon State University, Corvallis Oregon USA; Vogel, Hans-Jörg [Department Soil Physics, Helmholtz-Centre for Environmental Research-UFZ, Halle Germany; Institut für Agrar- und Ernährungswissenschaften, Martin-Luther-Universität Halle-Wittenberg, Halle Germany; Wildenschild, Dorthe [School of Chemical, Biological and Environmental Engineering, Oregon State University, Corvallis Oregon USA

    2017-06-01

    The relaxation dynamics toward a hydrostatic equilibrium after a change in phase saturation in porous media is governed by fluid reconfiguration at the pore scale. Little is known whether a hydrostatic equilibrium in which all interfaces come to rest is ever reached and which microscopic processes govern the time scales of relaxation. Here we apply fast synchrotron-based X-ray tomography (X-ray CT) to measure the slow relaxation dynamics of fluid interfaces in a glass bead pack after fast drainage of the sample. The relaxation of interfaces triggers internal redistribution of fluids, reduces the surface energy stored in the fluid interfaces, and relaxes the contact angle toward the equilibrium value while the fluid topology remains unchanged. The equilibration of capillary pressures occurs in two stages: (i) a quick relaxation within seconds in which most of the pressure drop that built up during drainage is dissipated, a process that is to fast to be captured with fast X-ray CT, and (ii) a slow relaxation with characteristic time scales of 1–4 h which manifests itself as a spontaneous imbibition process that is well described by the Washburn equation for capillary rise in porous media. The slow relaxation implies that a hydrostatic equilibrium is hardly ever attained in practice when conducting two-phase experiments in which a flux boundary condition is changed from flow to no-flow. Implications for experiments with pressure boundary conditions are discussed.

  19. Vibrational relaxation in simulated two-dimensional infrared spectra of two amide modes in solution

    NARCIS (Netherlands)

    Dijkstra, Arend G.; Jansen, Thomas la Cour; Bloem, Robbert; Knoester, Jasper

    2007-01-01

    Two-dimensional infrared spectroscopy is capable of following the transfer of vibrational energy between modes in real time. We develop a method to include vibrational relaxation in simulations of two-dimensional infrared spectra at finite temperature. The method takes into account the correlated

  20. Relaxation dynamics of maximally clustered networks

    Science.gov (United States)

    Klaise, Janis; Johnson, Samuel

    2018-01-01

    We study the relaxation dynamics of fully clustered networks (maximal number of triangles) to an unclustered state under two different edge dynamics—the double-edge swap, corresponding to degree-preserving randomization of the configuration model, and single edge replacement, corresponding to full randomization of the Erdős-Rényi random graph. We derive expressions for the time evolution of the degree distribution, edge multiplicity distribution and clustering coefficient. We show that under both dynamics networks undergo a continuous phase transition in which a giant connected component is formed. We calculate the position of the phase transition analytically using the Erdős-Rényi phenomenology.

  1. Vibrational relaxation of the bending mode of HDO in liquid D2O.

    Science.gov (United States)

    Bodis, Pavol; Larsen, Olaf F A; Woutersen, Sander

    2005-06-23

    The vibrational relaxation of the bending mode of HDO in liquid D2O has been studied using time-resolved mid-infrared pump-probe spectroscopy. At short delays, the transient spectrum clearly shows the v = 1 --> 2 induced absorption and v = 1 --> 0 bleaching and stimulated emission, whereas at long delays, the transient spectrum is dominated by the spectral changes caused by the temperature increase in the sample after vibrational relaxation. From the decay of the v = 1 --> 2 induced absorption, we obtain an estimate of 390 +/- 50 fs for the vibrational lifetime, in surprisingly good agreement with recent theoretical predictions. In the v = 0 --> 1 frequency region, the decay of the absorption change involves a second, slower component, which suggests that after vibrational relaxation the system is not yet in thermal equilibrium.

  2. Analysis of vibroprotection characteristics of pneumatic relaxation seat suspension with capability of vibration energy recuperation

    OpenAIRE

    Lyashenko Mikhail; Potapov Pavel; Iskaliev Azamat

    2017-01-01

    This paper proposes mechanism and control algorithm for pneumatic relaxation system of suspension with vibration energy recuperation applied to standard vehicle operator seat (“Sibeko” company). Mathematical model of the seat pneumatic relaxation suspension with two additional air volumes was created. Pneumatic motor – recuperator activated by means of air flow from the one additional volume to another is installed in air piping between additional volumes. Computational research was made in M...

  3. Vibrational relaxation of the H2O bending mode in liquid water.

    Science.gov (United States)

    Larsen, Olaf F A; Woutersen, Sander

    2004-12-22

    We have studied the vibrational relaxation of the H(2)O bending mode in an H(2)O:HDO:D(2)O isotopic mixture using infrared pump-probe spectroscopy. The transient spectrum and its delay dependence reveal an anharmonic shift of 55+/-10 cm(-1) for the H(2)O bending mode, and a value of 400+/-30 fs for its vibrational lifetime. (c) 2004 American Institute of Physics.

  4. 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.

  5. Hydrogen bonding and vibrational energy relaxation in water-acetonitrile mixtures

    NARCIS (Netherlands)

    Cringus, D; Yeremenko, S; Pshenichnikov, MS; Wiersma, DA; Pshenichnikov, Maxim S.

    2004-01-01

    We present a study of the effect of hydrogen bonding on vibrational energy relaxation of the OH-stretching mode in pure water and in water-acetonitrile mixtures. The extent of hydrogen bonding is controlled by dissolving water at various concentrations in acetonitrile. Infrared frequency-resolved

  6. Dynamics of Glass Relaxation at Room Temperature

    Science.gov (United States)

    Welch, Roger C.; Smith, John R.; Potuzak, Marcel; Guo, Xiaoju; Bowden, Bradley F.; Kiczenski, T. J.; Allan, Douglas C.; King, Ellyn A.; Ellison, Adam J.; Mauro, John C.

    2013-06-01

    The problem of glass relaxation under ambient conditions has intrigued scientists and the general public for centuries, most notably in the legend of flowing cathedral glass windows. Here we report quantitative measurement of glass relaxation at room temperature. We find that Corning® Gorilla® Glass shows measurable and reproducible relaxation at room temperature. Remarkably, this relaxation follows a stretched exponential decay rather than simple exponential relaxation, and the value of the stretching exponent (β=3/7) follows a theoretical prediction made by Phillips for homogeneous glasses.

  7. Vibrational relaxation of matrix-isolated CH/sub 3/F and HCl

    Energy Technology Data Exchange (ETDEWEB)

    Young, L.

    1981-08-01

    Kinetic and spectroscopic studies have been performed on CH/sub 3/F and HCl as a function of host matrix and temperature. Temporally and spectrally resolved infrared fluorescence was used to monitor the populations of both the initially excited state and the lower lying levels which participate in the relaxation process. For CH/sub 3/F, relaxation from any of the levels near 3.5 ..mu.., i.e. the CH stretching fundamentals or bend overtones, occurs via rapid (< 5 ns) V ..-->.. V transfer to 2..nu../sub 3/ with subsequent relaxation of the ..nu../sub 3/ (CF stretch) manifold. Lifetimes of 2..nu../sub 3/ and ..nu../sub 3/ were determined through overtone, ..delta..V = 2, and fundamental fluorescence. These lifetimes show a dramatic dependence on host lattice, an increase of two orders of magnitude in going from Xe and Ar matrices. Lifetimes depend only weakly on temperature. The relaxation of 2..nu../sub 3/ and ..nu../sub 3/ is consistent with a model in which production of a highly rotationally excited guest via collisions with the repulsive wall of the host is the rate limiting step. For HCl, lifetimes of v = 1,2,3 have been determined. In all hosts, the relaxation is non-radiative. For a given vibrational state, v, the relaxation rate increases in the series k(Ar) < k(Kr) < k(Xe). The dependence of the relaxation rate; on v is superlinear in all matrices, the deviation from linearity increasng in the order Ar < Kr < Xe. The relaxation rates become more strongly temperature dependent with increasing vibrational excitation. The results are consistent with a mechanism in which complex formation introduces the anisotropy necessary to induce a near resonant V ..-->.. R transition in the rate limiting step.

  8. Measuring Propellant Stress Relaxation Modulus Using Dynamic Mechanical Analyzer

    Science.gov (United States)

    2017-03-29

    Article 3. DATES COVERED (From - To) 04 August 2016 – 29 March 2017 4. TITLE AND SUBTITLE Measuring Propellant Stress Relaxation Modulus Using Dynamic...ERC 14. ABSTRACT A method for determining the stress relaxation master curve of solid rocket propellants was developed. The propellant was tested in... stress relaxation modulus, Mpa; E∞ = long-term equilibrium modulus, Mpa; E0 = storage modulus, Mpa; E0 0 = loss modulus, Mpa; F = Fisher test

  9. Influence of vibrational relaxation on perturbations in a shock layer on a plate

    Science.gov (United States)

    Kirilovskiy, S. V.; Maslov, A. A.; Poplavskaya, T. V.; Tsyryul'nikov, I. S.

    2015-05-01

    The influence of excitation of molecular vibrational degrees of freedom on the mean flow and perturbation development in a hypersonic (M = 6-14) viscous shock layer is studied. The layer originates on a plate placed in a flow of air, carbon dioxide, or their mixture at high stagnation temperatures (2000-3000 K). The mean flow and pressure pulsation on the surface of the plate are measured in an IT-302M pulsed wind tunnel (Khristianovich Institute of Theoretical and Applied Mechanics, Siberian Branch, Russian Academy of Sciences). Numerical simulation is carried out in terms of a model of a thermally perfect gas using the ANSYS Fluent program package based on solving nonstationary two-dimensional Navier-Stokes equations. External flow perturbations are introduced into the computational domain in the form of plane monochromatic acoustic waves using UDF modules built in the computational code. It is shown that the excitation of vibrational degrees of freedom in carbon dioxide molecules considerably influences the position of the head wave and intensifies perturbations in contrast to air in which the fraction of vibrationally excited molecules is low at the same parameters of the oncoming low. The influence of the excitation of vibrational degrees of freedom is studied both for equilibrium gas and for a vibrationally nonequilibrium gas. Nonequilibrium vibrational degrees of freedom are simulated using a two-temperature model of relaxation flows in which the time variation of the vibrational energy is described by the Landau-Teller equation with regard to a finite time of energy exchange between vibrational and translational-rotational degrees of freedom of molecules. It is found that the vibrational nonequilibrium has a damping effect on perturbations.

  10. 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...

  11. DSMC study of oxygen shockwaves based on high-fidelity vibrational relaxation and dissociation models

    Science.gov (United States)

    Borges Sebastião, Israel; Kulakhmetov, Marat; Alexeenko, Alina

    2017-01-01

    This work evaluates high-fidelity vibrational-translational (VT) energy relaxation and dissociation models for pure O2 normal shockwave simulations with the direct simulation Monte Carlo (DSMC) method. The O2-O collisions are described using ab initio state-specific relaxation and dissociation models. The Macheret-Fridman (MF) dissociation model is adapted to the DSMC framework by modifying the standard implementation of the total collision energy (TCE) model. The O2-O2 dissociation is modeled with this TCE+MF approach, which is calibrated with O2-O ab initio data and experimental equilibrium dissociation rates. The O2-O2 vibrational relaxation is modeled via the Larsen-Borgnakke model, calibrated to experimental VT rates. All the present results are compared to experimental data and previous calculations available in the literature. It is found that, in general, the ab initio dissociation model is better than the TCE model at matching the shock experiments. Therefore, when available, efficient ab initio models are preferred over phenomenological models. We also show that the proposed TCE + MF formulation can be used to improve the standard TCE model results when ab initio data are not available or limited.

  12. Collisional relaxation of the three vibrationally excited difluorobenzene isomers by collisions with CO2: effect of donor vibrational mode.

    Science.gov (United States)

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

    2008-02-14

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

  13. A Monte Carlo calculation of subexcitation and vibrationally-relaxing electron spectra in irradiated liquid water

    Energy Technology Data Exchange (ETDEWEB)

    Cobut, V.; Frongillo, Y.; Jay-Gerin, J.-P. (Sherbrooke Univ., PQ (Canada). Faculte de Medecine); Patau, J.-P. (Toulouse-3 Univ., 31 (France))

    1992-12-01

    An energy spectrum of ''subexcitation electrons'' produced in liquid water by electrons with initial energies of a few keV is obtained by using a Monte Carlo transport simulation calculation. It is found that the introduction of vibrational-excitation cross sections leads to the appearance of a sharp peak in the probability density function near the electronic-excitation threshold. Electrons contributing to this peak are shown to be more naturally described if a novel energy spectrum, that we propose to name ''vibrationally-relaxing electron'' spectrum, is introduced. The corresponding distribution function is presented, and an empirical expression of it is given. (author).

  14. Comparison of Vibrational Relaxation Modeling for Strongly Non-Equilibrium Flows

    Science.gov (United States)

    2014-01-01

    3 where SVT is a steric factor, ! is the oscillator frequency, m̃ is the collision reduced mass, µ is the oscillator reduced mass, is the oscillator...f !"i+fCOL exp ("COL) nX r=0 (1)r r! (i r)! (f r)! 1 "rCOL 2 (2) "COL = SVT 4⇡3! m̃ 2/µ ↵2h sinh2 ⇣⇡! ↵v̄ ⌘ (3) For diatom...factors, SVT and SVV, and the parameter ↵ determine the rate of vibrational relaxation, while the inherent form of the transition probability

  15. Approach to equilibrium of a quantum system and generalization of the Montroll-Shuler equation for vibrational relaxation of a molecular oscillator

    Science.gov (United States)

    Kenkre, V. M.; Chase, M.

    2017-08-01

    The approach to equilibrium of a quantum mechanical system in interaction with a bath is studied from a practical as well as a conceptual point of view. Explicit memory functions are derived for given models of bath couplings. If the system is a harmonic oscillator representing a molecule in interaction with a reservoir, the generalized master equation derived becomes an extension into the coherent domain of the well-known Montroll-Shuler equation for vibrational relaxation and unimolecular dissociation. A generalization of the Bethe-Teller result regarding energy relaxation is found for short times. The theory has obvious applications to relaxation dynamics at ultra-short times as in observations on the femtosecond time scale and to the investigation of quantum coherence at those short times. While vibrational relaxation in chemical physics is a primary target of the study, another system of interest in condensed matter physics, an electron or hole in a lattice subjected to a strong DC electric field that gives rise to well-known Wannier-Stark ladders, is naturally addressed with the theory. Specific system-bath interactions are explored to obtain explicit details of the dynamics. General phenomenological descriptions of the reservoir are considered rather than specific microscopic realizations.

  16. Modeling the Vibrational Dynamics and Nonlinear Infrared Spectra of Coupled Amide I and II Modes in Peptides

    NARCIS (Netherlands)

    Dijkstra, Arend G.; Jansen, Thomas la Cour; Knoester, Jasper

    2011-01-01

    The amide vibrational modes play an important role in energy transport and relaxation in polypeptides and proteins and provide us with spectral markers for structure and structural dynamics of these macromolecules. Here, we present a detailed model to describe the dynamic properties of the amide I

  17. Evidence for cooperative vibrational relaxation of the NH-, OH-, and OD-stretching modes in hydrogen-bonded liquids using infrared pump-probe spectroscopy.

    Science.gov (United States)

    Shaw, D J; Panman, M R; Woutersen, S

    2009-11-27

    Vibrational energy relaxation of the NH-, OH-, and OD-stretching modes in hydrogen-bonded liquids has been investigated by means of infrared pump-probe spectroscopy. The relaxation rates have been determined both in neat liquids and in isotopic mixtures with systematically varied isotope fractions. In all liquids, the vibrational relaxation rate increases as the isotope fraction is increased and reaches a maximum in the neat liquid. The dependence of the relaxation rate on the isotope fraction suggests a relaxation channel in which the vibrational energy is partitioned between accepting modes of two neighboring molecules.

  18. The effect of relaxation on cavitation dynamics in viscoelastic media

    Science.gov (United States)

    Mancia, Lauren; Warnez, Matthew; Johnsen, Eric

    2014-11-01

    Cavitation plays an important role in diagnostic and therapeutic ultrasound. In certain applications, cavitation bubbles are produced directly in soft tissue, a viscoelastic medium. Although bubble dynamics research in water has received significant attention, the behavior of bubbles in tissue-like media is much less well understood, as the dynamics are strongly affected by the viscoelastic properties of the surroundings, including viscosity, elasticity and relaxation. In the present work, we numerically investigate the role of stress relaxation on spherical bubble dynamics. We simulate bubble dynamics in viscoelastic media with linear and nonlinear relaxation under different types of forcing. Results indicate that the presence of relaxation causes faster growth rates and permits bubble rebound driven purely by residual stresses in the surroundings, a phenomenon not observed in Newtonian media. Differences between nonlinear models become important only following a strong collapse (in which high stresses are generated), thus requiring a robust numerical approach. This work was supported by NSF Grant Number CBET 1253157 and NIH Grant Number 1R01HL110990-01A1.

  19. Molecular dynamics study on the relaxation properties of bilayered ...

    Indian Academy of Sciences (India)

    2017-08-31

    Aug 31, 2017 ... Abstract. The influence of defects on the relaxation properties of bilayered graphene (BLG) has been studied by molecular dynamics simulation in nanometre sizes. Type and position of defects were taken into account in the calculated model. The results show that great changes begin to occur in the ...

  20. Field theory of bicritical and tetracritical points. II. Relaxational dynamics.

    Science.gov (United States)

    Folk, R; Holovatch, Yu; Moser, G

    2008-10-01

    We calculate the relaxational dynamical critical behavior of systems of O(n_||)(plus sign in circle)O(n_perpendicular) symmetry by renormalization group method within the minimal subtraction scheme in two-loop order. The three different bicritical static universality classes previously found for such systems correspond to three different dynamical universality classes within the static borderlines. The Heisenberg and the biconical fixed point lead to strong dynamic scaling whereas in the region of stability of the decoupled fixed point weak dynamic scaling holds. Due to the neighborhood of the stability border between the strong and the weak scaling dynamic fixed point to the dynamical stable fixed point a very small dynamic transient exponent of omega(Beta)_(v) =0.0044 is present in the dynamics for the physically important case n_|| =1 and n_perpendicular =2 in d=3 .

  1. New insights for mesospheric OH: multi-quantum vibrational relaxation as a driver for non-local thermodynamic equilibrium

    Directory of Open Access Journals (Sweden)

    K. S. Kalogerakis

    2018-01-01

    Full Text Available The question of whether mesospheric OH(v rotational population distributions are in equilibrium with the local kinetic temperature has been debated over several decades. Despite several indications for the existence of non-equilibrium effects, the general consensus has been that emissions originating from low rotational levels are thermalized. Sky spectra simultaneously observing several vibrational levels demonstrated reproducible trends in the extracted OH(v rotational temperatures as a function of vibrational excitation. Laboratory experiments provided information on rotational energy transfer and direct evidence for fast multi-quantum OH(high-v vibrational relaxation by O atoms. We examine the relationship of the new relaxation pathways with the behavior exhibited by OH(v rotational population distributions. Rapid OH(high-v + O multi-quantum vibrational relaxation connects high and low vibrational levels and enhances the hot tail of the OH(low-v rotational distributions. The effective rotational temperatures of mesospheric OH(v are found to deviate from local thermodynamic equilibrium for all observed vibrational levels. Dedicated to Tom G. Slanger in celebration of his 5 decades of research in aeronomy.

  2. 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.

  3. 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 bubble size is larger than resonance size and smaller than acoustic wavelength. The amplitude of acoustic pressure wave was estimated using the definition of Bjerknes force in combination with Rayleigh-Plesset equation. Physical behavior of the system was capture and classified. Bubble size, velocity as well as size and spatial distribution will be presented.

  4. Evolutionary conservation of protein vibrational dynamics.

    Science.gov (United States)

    Maguid, Sandra; Fernandez-Alberti, Sebastian; Echave, Julian

    2008-10-01

    The aim of the present work is to study the evolutionary divergence of vibrational protein dynamics. To this end, we used the Gaussian Network Model to perform a systematic analysis of normal mode conservation on a large dataset of proteins classified into homologous sets of family pairs and superfamily pairs. We found that the lowest most collective normal modes are the most conserved ones. More precisely, there is, on average, a linear correlation between normal mode conservation and mode collectivity. These results imply that the previously observed conservation of backbone flexibility (B-factor) profiles is due to the conservation of the most collective modes, which contribute the most to such profiles. We discuss the possible roles of normal mode robustness and natural selection in the determination of the observed behavior. Finally, we draw some practical implications for dynamics-based protein alignment and classification and discuss possible caveats of the present approach.

  5. 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.)

  6. Accelerating convergence of molecular dynamics-based structural relaxation

    DEFF Research Database (Denmark)

    Christensen, Asbjørn

    2005-01-01

    We describe strategies to accelerate the terminal stage of molecular dynamics (MD)based relaxation algorithms, where a large fraction of the computational resources are used. First, we analyze the qualitative and quantitative behavior of the QuickMin family of MD relaxation algorithms and explore...... the influence of spectral properties and dimensionality of the molecular system on the algorithm efficiency. We test two algorithms, the MinMax and Lanczos, for spectral estimation from an MD trajectory, and use this to derive a practical scheme of time step adaptation in MD relaxation algorithms to improve...... efficiency. We also discuss the implementation aspects. Secondly, we explore the final state refinement acceleration by a combination with the conjugate gradient technique, where the key ingredient is an implicit corrector step. Finally, we test the feasibility of passive Hessian matrix accumulation from...

  7. Revisiting the relaxation dynamics of isolated pyrrole

    Energy Technology Data Exchange (ETDEWEB)

    Montero, Raúl; Ovejas, Virginia; Fernández-Fernández, Marta; Longarte, Asier, E-mail: asier.longarte@ehu.es [Departamento de Química Física, Universidad del País Vasco (UPV/EHU), Apart. 644, 48080 Bilbao (Spain); Peralta Conde, Álvaro [Centro de Láseres Pulsados (CLPU), Edificio M3, Parque Científico, 37185 Villamayor (Spain)

    2014-07-07

    Herein, the interpretation of the femtosecond-scale temporal evolution of the pyrrole ion signal, after excitation in the 267–217 nm interval, recently published by our group [R. Montero, A. Peralta Conde, V. Ovejas, M. Fernández-Fernández, F. Castaño, J. R. Vázquez de Aldana, and A. Longarte, J. Chem. Phys.137, 064317 (2012)] is re-visited. The observation of a shift in the pyrrole{sup +} transient respect to zero delay reference, initially attributed to ultrafast dynamics on the πσ{sup *} type state (3s a{sub 1} ← π 1a{sub 2}), is demonstrated to be caused by the existence of pump + probe populated states, along the ionization process. The influence of these resonances in pump-prone ionization experiments, when multi-photon probes are used, and the significance of a proper zero-time reference, is discussed. The possibility of preparing the πσ{sup *} state by direct excitation is investigated by collecting 1 + 1 photoelectron spectra, at excitation wavelengths ranging from 255 to 219 nm. No conclusive evidences of ionization through this state are found.

  8. Relaxation Dynamics of Nanoparticle-Tethered Polymer Chains

    KAUST Repository

    Kim, Sung A

    2015-09-08

    © 2015 American Chemical Society. Relaxation dynamics of nanoparticle-tethered cis-1,4-polyisoprene (PI) are investigated using dielectric spectroscopy and rheometry. A model system composed of polymer chains densely grafted to spherical SiO2 nanoparticles to form self-suspended suspensions facilitates detailed studies of slow global chain and fast segmental mode dynamics under surface and geometrical confinement-from experiments performed in bulk materials. We report that unentangled polymer molecules tethered to nanoparticles relax far more slowly than their tethered entangled counterparts. Specifically, at fixed grafting density we find, counterintuitively, that increasing the tethered polymer molecular weight up to values close to the entanglement molecular weight speeds up chain relaxation dynamics. Decreasing the polymer grafting density for a fixed molecular weight has the opposite effect: it dramatically slows down chain relaxation, increases interchain coupling, and leads to a transition in rheological response from simple fluid behavior to viscoelastic fluid behavior for tethered PI chains that are unentangled by conventional measures. Increasing the measurement temperature produces an even stronger elastic response and speeds up molecular relaxation at a rate that decreases with grafting density and molecular weight. These observations are discussed in terms of chain confinement driven by crowding between particles and by the existence of an entropic attractive force produced by the space-filling constraint on individual chains in a self-suspended material. Our results indicate that the entropic force between densely grafted polymer molecules couples motions of individual chains in an analogous manner to reversible cross-links in associating polymers.

  9. Polonium bulk and surface vibrational dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Tigrine, Rachid; Bourahla, Boualem [Laboratoire de Physique PEC UMR 6087, Universite du Maine, Le Mans (France); Laboratoire de Physique et Chimie Quantique, Universite de Tizi Ouzou (Algeria); Khater, Antoine

    2009-07-15

    Calculations are presented for the bulk phonons and for surface Rayleigh phonons and resonances for Polonium, the only element known to form in the simple cubic lattice. The static stability of this lattice has been confirmed recently by ab initio simulations which yield two bulk elastic constants, c{sub 11} and c{sub 12}. Constitutive equations are derived for the isotropic cubic lattice based upon the Fuchs's method. This permits effectively a numerical evaluation of central potential force constants for Polonium from the ab initio results. Numerical calculations are then made for the material vibration dynamics in the force constant model with the use of the matching method. The numerical applications yield for Polonium the bulk phonon branches along[100],[110], and [111], and the Rayleigh phonons and surface resonances along the[010] direction in an unreconstructed (001) surface. The local vibration densities of states are calculated for bulk and surface sites for this element. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  10. 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.

  11. Quantum Interference in the Vibrational Relaxation of the O-H Stretch Overtone of Liquid H2O.

    Science.gov (United States)

    van der Post, Sietse T; Woutersen, Sander; Bakker, Huib J

    2016-05-26

    Using femtosecond two-color infrared pump-probe spectroscopy, we study the vibrational relaxation of the O-H stretch vibrations of liquid H2O after excitation of the overtone transition. The overtone transition has its maximum at 6900 cm(-1) (1.45 μm), which is a relatively high frequency in view of the central frequency of 3400 cm(-1) of the fundamental transition. The excitation of the overtone leads to a transient induced absorption of two-exciton states of the O-H stretch vibrations. When the overtone excitation frequency is tuned from 6600 to 7200 cm(-1), the vibrational relaxation time constant of the two-exciton states increases from 400 ± 50 fs to 540 ± 40 fs. These values define a limited range of relatively long relaxation time constants compared to the range of relaxation time constants of 250-550 fs that we recently observed for the one-exciton O-H stretch vibrational state of liquid H2O ( S. T. van der Post et al., Nature Comm. 2015 , 6 , 8384 ). We explain the high central frequency and the limited range of relatively long relaxation time constants of the overtone transition from the destructive quantum interference of the mechanical and electrical anharmonic contributions to the overtone transition probability. As a result of this destructive interference, the overtone transition of liquid H2O is dominated by molecules of which the O-H groups donate relatively weak hydrogen bonds to other H2O molecules.

  12. 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

  13. Nonequilibrium thermodynamics and information theory: basic concepts and relaxing dynamics

    Science.gov (United States)

    Altaner, Bernhard

    2017-11-01

    Thermodynamics is based on the notions of energy and entropy. While energy is the elementary quantity governing physical dynamics, entropy is the fundamental concept in information theory. In this work, starting from first principles, we give a detailed didactic account on the relations between energy and entropy and thus physics and information theory. We show that thermodynamic process inequalities, like the second law, are equivalent to the requirement that an effective description for physical dynamics is strongly relaxing. From the perspective of information theory, strongly relaxing dynamics govern the irreversible convergence of a statistical ensemble towards the maximally non-commital probability distribution that is compatible with thermodynamic equilibrium parameters. In particular, Markov processes that converge to a thermodynamic equilibrium state are strongly relaxing. Our framework generalizes previous results to arbitrary open and driven systems, yielding novel thermodynamic bounds for idealized and real processes. , which features invited work from the best early-career researchers working within the scope of J. Phys. A. This project is part of the Journal of Physics series’ 50th anniversary celebrations in 2017. Bernhard Altaner was selected by the Editorial Board of J. Phys. A as an Emerging Talent.

  14. High frequency dynamics and structural relaxation process in liquid ammonia

    Science.gov (United States)

    Giura, P.; Angelini, R.; Datchi, F.; Ruocco, G.; Sette, F.

    2007-08-01

    The dynamic structure factor S(Q,ω) of liquid ammonia has been measured by inelastic x-ray scattering in the terahertz frequency region as a function of the temperature in the range of 220-298K at a pressure P =85bars. The data have been analyzed using the generalized hydrodynamic formalism with a three term memory function to take into account the thermal, the structural, (α) and the microscopic (μ) relaxation processes affecting the dynamics of the liquid. This allows to extract the temperature dependence of the structural relaxation time (τα) and strength (Δα). The former quantity follows an Arrhenius behavior with an activation energy Ea=2.6±0.2kcal/mol, while the latter is temperature independent suggesting that there are no changes in the interparticle potential and arrangement with T. The obtained results, compared with those already existing in liquid water and liquid hydrogen fluoride, suggest the strong influence of the connectivity of the molecular network on the structural relaxation.

  15. Numerical modeling of bubble dynamics in viscoelastic media with relaxation

    Science.gov (United States)

    Warnez, M. T.; Johnsen, E.

    2015-01-01

    Cavitation occurs in a variety of non-Newtonian fluids and viscoelastic materials. The large-amplitude volumetric oscillations of cavitation bubbles give rise to high temperatures and pressures at collapse, as well as induce large and rapid deformation of the surroundings. In this work, we develop a comprehensive numerical framework for spherical bubble dynamics in isotropic media obeying a wide range of viscoelastic constitutive relationships. Our numerical approach solves the compressible Keller–Miksis equation with full thermal effects (inside and outside the bubble) when coupled to a highly generalized constitutive relationship (which allows Newtonian, Kelvin–Voigt, Zener, linear Maxwell, upper-convected Maxwell, Jeffreys, Oldroyd-B, Giesekus, and Phan-Thien-Tanner models). For the latter two models, partial differential equations (PDEs) must be solved in the surrounding medium; for the remaining models, we show that the PDEs can be reduced to ordinary differential equations. To solve the general constitutive PDEs, we present a Chebyshev spectral collocation method, which is robust even for violent collapse. Combining this numerical approach with theoretical analysis, we simulate bubble dynamics in various viscoelastic media to determine the impact of relaxation time, a constitutive parameter, on the associated physics. Relaxation time is found to increase bubble growth and permit rebounds driven purely by residual stresses in the surroundings. Different regimes of oscillations occur depending on the relaxation time. PMID:26130967

  16. Numerical modeling of bubble dynamics in viscoelastic media with relaxation

    Science.gov (United States)

    Warnez, M. T.; Johnsen, E.

    2015-06-01

    Cavitation occurs in a variety of non-Newtonian fluids and viscoelastic materials. The large-amplitude volumetric oscillations of cavitation bubbles give rise to high temperatures and pressures at collapse, as well as induce large and rapid deformation of the surroundings. In this work, we develop a comprehensive numerical framework for spherical bubble dynamics in isotropic media obeying a wide range of viscoelastic constitutive relationships. Our numerical approach solves the compressible Keller-Miksis equation with full thermal effects (inside and outside the bubble) when coupled to a highly generalized constitutive relationship (which allows Newtonian, Kelvin-Voigt, Zener, linear Maxwell, upper-convected Maxwell, Jeffreys, Oldroyd-B, Giesekus, and Phan-Thien-Tanner models). For the latter two models, partial differential equations (PDEs) must be solved in the surrounding medium; for the remaining models, we show that the PDEs can be reduced to ordinary differential equations. To solve the general constitutive PDEs, we present a Chebyshev spectral collocation method, which is robust even for violent collapse. Combining this numerical approach with theoretical analysis, we simulate bubble dynamics in various viscoelastic media to determine the impact of relaxation time, a constitutive parameter, on the associated physics. Relaxation time is found to increase bubble growth and permit rebounds driven purely by residual stresses in the surroundings. Different regimes of oscillations occur depending on the relaxation time.

  17. Bipolar disorder dynamics: affective instabilities, relaxation oscillations and noise

    Science.gov (United States)

    Geddes, John R.; Goodwin, Guy M.; Holmes, Emily A.

    2015-01-01

    Bipolar disorder is a chronic, recurrent mental illness characterized by extreme episodes of depressed and manic mood, interspersed with less severe but highly variable mood fluctuations. Here, we develop a novel mathematical approach for exploring the dynamics of bipolar disorder. We investigate how the dynamics of subjective experience of mood in bipolar disorder can be understood using a relaxation oscillator (RO) framework and test the model against mood time-series fluctuations from a set of individuals with bipolar disorder. We show that variable mood fluctuations in individuals diagnosed with bipolar disorder can be driven by the coupled effects of deterministic dynamics (captured by ROs) and noise. Using a statistical likelihood-based approach, we show that, in general, mood dynamics are described by two independent ROs with differing levels of endogenous variability among individuals. We suggest that this sort of nonlinear approach to bipolar disorder has neurobiological, cognitive and clinical implications for understanding this mental illness through a mechacognitive framework. PMID:26577592

  18. Stochastic resonance whole body vibration increases perceived muscle relaxation but not cardiovascular activation: A randomized controlled trial.

    Science.gov (United States)

    Elfering, Achim; Burger, Christian; Schade, Volker; Radlinger, Lorenz

    2016-11-18

    To investigate the acute effects of stochastic resonance whole body vibration (SR-WBV), including muscle relaxation and cardiovascular activation. Sixty-four healthy students participated. The participants were randomly assigned to sham SR-WBV training at a low intensity (1.5 Hz) or a verum SR-WBV training at a higher intensity (5 Hz). Systolic blood pressure (SBP), diastolic blood pressure (DBP), heart rate (HR) and self-reported muscle relaxation were assessed before and immediately after SR-WBV. Two factorial analyses of variance (ANOVA) showed a significant interaction between pre- vs post-SR-WBV measurements and SR-WBV conditions for muscle relaxation in the neck and back [F(1,55) = 3.35, P = 0.048, η2 = 0.07]. Muscle relaxation in the neck and back increased in verum SR-WBV, but not in sham SR-WBV. No significant changes between pre- and post-training levels of SBD, DBD and HR were observed either in sham or verum SR-WBV conditions. With verum SR-WBV, improved muscle relaxation was the most significant in participants who reported the experience of back, neck or shoulder pain more than once a month (P < 0.05). A single session of SR-WBV increased muscle relaxation in young healthy individuals, while cardiovascular load was low. An increase in musculoskeletal relaxation in the neck and back is a potential mediator of pain reduction in preventive worksite SR-WBV trials.

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

    Science.gov (United States)

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

    2014-01-16

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

  20. Dynamics of Multistage Gear Transmission with Effects of Gearbox Vibrations

    Science.gov (United States)

    Choy, F. K.; Tu, Y. K.; Zakrajsek, J. J.; Townsend, Dennis P.

    1990-01-01

    A comprehensive approach is presented in analyzing the dynamic behavior of multistage gear transmission systems with the effects of gearbox induced vibrations and mass imbalances of the rotor. The modal method, with undamped frequencies and planar mode shapes, is used to reduce the degrees of freedom of the gear system for time-transient dynamic analysis. Both the lateral and torsional vibration modes of each rotor-bearing-gear stage as well as the interstage vibrational characteristics are coupled together through localized gear mesh tooth interactions. In addition, gearbox vibrations are also coupled to the rotor-bearing-gear system dynamics through bearing support forces between the rotor and the gearbox. Transient and steady state dynamics of lateral and torsional vibrations of the geared system are examined in both time and frequency domains to develop interpretations of the overall modal dynamic characteristics under various operating conditions. A typical three-stage geared system is used as an example. Effects of mass imbalance and gearbox vibrations on the system dynamic behavior are presented in terms of modal excitation functions for both lateral and torsional vibrations. Operational characteristics and conclusions are drawn from the results presented.

  1. Vibration-rotation-tunneling dynamics in small water clusters

    Energy Technology Data Exchange (ETDEWEB)

    Pugliano, Nick [Univ. of California, Berkeley, CA (United States)

    1992-11-01

    The goal of this work is to characterize the intermolecular vibrations of small water clusters. Using tunable far infrared laser absorption spectroscopy, large amplitude vibration-rotation-tunneling (VRT) dynamics in vibrationally excited states of the water dimer and the water trimer are investigated. This study begins with the measurement of 12 VRT subbands, consisting of approximately 230 transitions, which are assigned to an 82.6 cm-1 intermolecular vibration of the water dimer-d4. Each of the VRT subbands originate from Ka''=0 and terminate in either Ka'=0 or 1. These data provide a complete characterization of the tunneling dynamics in the vibrationally excited state as well as definitive symmetry labels for all VRT energy levels. Furthermore, an accurate value for the A' rotational constant is found to agree well with its corresponding ground state value. All other excited state rotational constants are fitted, and discussed in terms of the corresponding ground state constants. In this vibration, the quantum tunneling motions are determined to exhibit large dependencies with both the Ka' quantum number and the vibrational coordinate, as is evidenced by the measured tunneling splittings. The generalized internal-axis-method treatment which has been developed to model the tunneling dynamics, is considered for the qualitative description of each tunneling pathway, however, the variation of tunneling splittings with vibrational excitation indicate that the high barrier approximation does not appear to be applicable for this vibrational coordinate. The data are consistent with a motion possessing a' symmetry, and the vibration is assigned as the v12 acceptor bending coordinate. This assignment is in agreement with the vibrational symmetry, the resultsof high level ab initio calculations, and preliminary data assigned to the analogous vibration in the D2

  2. Vibration-rotation-tunneling dynamics in small water clusters

    Energy Technology Data Exchange (ETDEWEB)

    Pugliano, N.

    1992-11-01

    The goal of this work is to characterize the intermolecular vibrations of small water clusters. Using tunable far infrared laser absorption spectroscopy, large amplitude vibration-rotation-tunneling (VRT) dynamics in vibrationally excited states of the water dimer and the water trimer are investigated. This study begins with the measurement of 12 VRT subbands, consisting of approximately 230 transitions, which are assigned to an 82.6 cm[sup [minus]1] intermolecular vibration of the water dimer-d[sub 4]. Each of the VRT subbands originate from K[sub a][double prime]=0 and terminate in either K[sub a][prime]=0 or 1. These data provide a complete characterization of the tunneling dynamics in the vibrationally excited state as well as definitive symmetry labels for all VRT energy levels. Furthermore, an accurate value for the A[prime] rotational constant is found to agree well with its corresponding ground state value. All other excited state rotational constants are fitted, and discussed in terms of the corresponding ground state constants. In this vibration, the quantum tunneling motions are determined to exhibit large dependencies with both the K[sub a][prime] quantum number and the vibrational coordinate, as is evidenced by the measured tunneling splittings. The generalized internal-axis-method treatment which has been developed to model the tunneling dynamics, is considered for the qualitative description of each tunneling pathway, however, the variation of tunneling splittings with vibrational excitation indicate that the high barrier approximation does not appear to be applicable for this vibrational coordinate. The data are consistent with a motion possessing a[prime] symmetry, and the vibration is assigned as the [nu][sub 12] acceptor bending coordinate. This assignment is in agreement with the vibrational symmetry, the resultsof high level ab initio calculations, and preliminary data assigned to the analogous vibration in the D[sub 2]O-DOH isotopomer.

  3. Kinetic study of low-temperature CO2 plasmas under non-equilibrium conditions. I. Relaxation of vibrational energy

    Science.gov (United States)

    Silva, T.; Grofulović, M.; Klarenaar, B. L. M.; Morillo-Candas, A. S.; Guaitella, O.; Engeln, R.; Pintassilgo, C. D.; Guerra, V.

    2018-01-01

    A kinetic model describing the time evolution of ∼70 individual CO2(X1Σ+) vibrational levels during the afterglow of a pulsed DC glow discharge is developed in order to contribute to the understanding of vibrational energy transfer in CO2 plasmas. The results of the simulations are compared against in situ Fourier transform infrared spectroscopy data obtained in a pulsed DC glow discharge and its afterglow at pressures of a few Torr and discharge currents of around 50 mA. The very good agreement between the model predictions and the experimental results validates the kinetic scheme considered here and the corresponding vibration–vibration and vibration–translation rate coefficients. In this sense, it establishes a reaction mechanism for the vibrational kinetics of these CO2 energy levels and offers a firm basis to understand the vibrational relaxation in CO2 plasmas. It is shown that first-order perturbation theories, namely, the Schwartz–Slawsky–Herzfeld and Sharma–Brau methods, provide a good description of CO2 vibrations under low excitation regimes.

  4. Spin Dynamics and Low Energy Vibrations: Insights from Vanadyl-Based Potential Molecular Qubits.

    Science.gov (United States)

    Atzori, Matteo; Tesi, Lorenzo; Benci, Stefano; Lunghi, Alessandro; Righini, Roberto; Taschin, Andrea; Torre, Renato; Sorace, Lorenzo; Sessoli, Roberta

    2017-03-29

    Here we report the investigation of the magnetization dynamics of a vanadyl complex with diethyldithiocarbamate (Et2dtc(-)) ligands, namely [VO(Et2dtc)2] (1), in both solid-state and frozen solution. This showed an anomalous and unprecedentedly observed field dependence of the relaxation time, which was modeled with three contributions to the relaxation mechanism. The temperature dependence of the weight of the two processes dominating at low fields was found to well correlate with the low energy vibrations as determined by THz spectroscopy. This detailed experimental comparative study represents a fundamental step to understand the spin dynamics of potential molecular quantum bits, and enriches the guidelines to design molecule-based systems with enhanced quantum coherence.

  5. Excitation Dynamics and Relaxation in a Molecular Heterodimer

    CERN Document Server

    Balevicius, V; Abramavicius, D; Mancal, T; Valkunas, L

    2011-01-01

    The exciton dynamics in a molecular heterodimer is studied as a function of differences in excitation and reorganization energies, asymmetry in transition dipole moments and excited state lifetimes. The heterodimer is composed of two molecules modeled as two-level systems coupled by the resonance interaction. The system-bath coupling is taken into account as a modulating factor of the energy gap of the molecular excitation, while the relaxation to the ground state is treated phenomenologically. Comparison of the description of the excitation dynamics modeled using either the Redfield equations (secular and full forms) or the Hierarchical quantum master equation (HQME) is demonstrated and discussed. Possible role of the dimer as an excitation quenching center in photosynthesis self-regulation is discussed. It is concluded that the system-bath interaction rather than the excitonic effect determines the excitation quenching ability of such a dimer.

  6. 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.

  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. Vibrational frequency fluctuations of ionic vibrational probe in water: Theoretical study with molecular dynamics simulation

    Science.gov (United States)

    Okuda, Masaki; Higashi, Masahiro; Ohta, Kaoru; Saito, Shinji; Tominaga, Keisuke

    2017-09-01

    The vibrational dynamics of SCN- in H2O are theoretically investigated by molecular dynamics simulations. Based on the vibrational solvatochromism theory, we calculate the frequency-frequency time correlation function of the SCN anti-symmetric stretching mode, which is characterized by time constants of 0.13 and 1.41 ps. We find that the frequency fluctuation is almost determined by the electrostatic interaction from the water molecules in the first-hydration shell. The collective dynamics of the water molecules in the first-hydration shell is found to be similar to that of bulk water, though the hydrogen bond between the ion and water molecule is very strong.

  9. 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.

  10. Reliable Approximation of Long Relaxation Timescales in Molecular Dynamics

    Directory of Open Access Journals (Sweden)

    Wei Zhang

    2017-07-01

    Full Text Available Many interesting rare events in molecular systems, like ligand association, protein folding or conformational changes, occur on timescales that often are not accessible by direct numerical simulation. Therefore, rare event approximation approaches like interface sampling, Markov state model building, or advanced reaction coordinate-based free energy estimation have attracted huge attention recently. In this article we analyze the reliability of such approaches. How precise is an estimate of long relaxation timescales of molecular systems resulting from various forms of rare event approximation methods? Our results give a theoretical answer to this question by relating it with the transfer operator approach to molecular dynamics. By doing so we also allow for understanding deep connections between the different approaches.

  11. Quench-induced entanglement and relaxation dynamics in Luttinger liquids

    Science.gov (United States)

    Calzona, Alessio; Gambetta, Filippo Maria; Cavaliere, Fabio; Carrega, Matteo; Sassetti, Maura

    2017-08-01

    We investigate the time evolution towards the asymptotic steady state of a one-dimensional interacting system after a quantum quench. We show that at finite times the latter induces entanglement between right- and left-moving density excitations, encoded in their cross-correlators, which vanishes in the long-time limit. This behavior results in a universal time decay ∝t-2 of the system spectral properties, in addition to nonuniversal power-law contributions typical of Luttinger liquids. Importantly, we argue that the presence of quench-induced entanglement clearly emerges in transport properties, such as charge and energy currents injected in the system from a biased probe and determines their long-time dynamics. In particular, the energy fractionalization phenomenon turns out to be a promising platform to observe the universal power-law decay ∝t-2 induced by entanglement and represents a novel way to study the corresponding relaxation mechanism.

  12. 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.

  13. 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...

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

    Indian Academy of Sciences (India)

    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 average, the ...

  15. 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...

  16. Ultrafast Vibrational Dynamics of Water Disentangled by Reverse Nonequilibrium Ab Initio Molecular Dynamics Simulations

    Directory of Open Access Journals (Sweden)

    Yuki Nagata

    2015-04-01

    Full Text Available Water is a unique solvent with strong, yet highly dynamic, intermolecular interactions. Many insights into this distinctive liquid have been obtained using ultrafast vibrational spectroscopy of water’s O-H stretch vibration. However, it has been challenging to separate the different contributions to the dynamics of the O-H stretch vibration in H_{2}O. Here, we present a novel nonequilibrium molecular dynamics (NEMD algorithm that allows for a detailed picture of water vibrational dynamics by generating nonequilibrium vibrationally excited states at targeted vibrational frequencies. Our ab initio NEMD simulations reproduce the experimentally observed time scales of vibrational dynamics in H_{2}O. The approach presented in this work uniquely disentangles the effects on the vibrational dynamics of four contributions: the delocalization of the O-H stretch mode, structural dynamics of the hydrogen bonded network, intramolecular coupling within water molecules, and intermolecular coupling between water molecules (near-resonant energy transfer between O-H groups. Our results illustrate that intermolecular energy transfer and the delocalization of the O-H stretch mode are particularly important for the spectral diffusion in H_{2}O.

  17. 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.

  18. Attenuation of cryocooler induced vibration using multimodal tuned dynamic absorber

    Science.gov (United States)

    Veprik, A.; Babitsky, V.; Tuito, A.

    2017-12-01

    Modern infrared imagers often rely on low Size, Weight and Power split Stirling linear cryocoolers comprised of side-by-side packed compressor and expander units fixedly mounted upon a common frame and interconnected by the configurable transfer line. Imbalanced reciprocation of moving assemblies generates vibration export in the form of tonal force couple producing angular and translational dynamic responses. Resulting line of sight jitter and dynamic defocusing may affect the image quality. The authors explore the concept of multimodal tuned dynamic absorber, the translational and tilting modal frequencies of which are essentially matched to the driving frequency. Dynamic analysis and full-scale testing show that the dynamic reactions (forces and moments) produced by such a device may effectively attenuate both translational and angular components of cryocooler-induced vibration.

  19. Restricted lithium ion dynamics in PEO-based block copolymer electrolytes measured by high-field nuclear magnetic resonance relaxation

    Science.gov (United States)

    Huynh, Tan Vu; Messinger, Robert J.; Sarou-Kanian, Vincent; Fayon, Franck; Bouchet, Renaud; Deschamps, Michaël

    2017-10-01

    The intrinsic ionic conductivity of polyethylene oxide (PEO)-based block copolymer electrolytes is often assumed to be identical to the conductivity of the PEO homopolymer. Here, we use high-field 7Li nuclear magnetic resonance (NMR) relaxation and pulsed-field-gradient (PFG) NMR diffusion measurements to probe lithium ion dynamics over nanosecond and millisecond time scales in PEO and polystyrene (PS)-b-PEO-b-PS electrolytes containing the lithium salt LiTFSI. Variable-temperature longitudinal (T1) and transverse (T2) 7Li NMR relaxation rates were acquired at three magnetic field strengths and quantitatively analyzed for the first time at such fields, enabling us to distinguish two characteristic time scales that describe fluctuations of the 7Li nuclear electric quadrupolar interaction. Fast lithium motions [up to O (ns)] are essentially identical between the two polymer electrolytes, including sub-nanosecond vibrations and local fluctuations of the coordination polyhedra between lithium and nearby oxygen atoms. However, lithium dynamics over longer time scales [O (10 ns) and greater] are slower in the block copolymer compared to the homopolymer, as manifested experimentally by their different transverse 7Li NMR relaxation rates. Restricted dynamics and altered thermodynamic behavior of PEO chains anchored near PS domains likely explain these results.

  20. 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).

  1. Relaxation dynamics of interacting skyrmions in thin films

    Science.gov (United States)

    Brown, Bart; Pleimling, Michel

    Magnetic skyrmions are topologically protected spin textures which were recently observed in certain chiral magnets and thin films. Skyrmions can be moved by very low current densities which makes them very promising in spintronic applications such as data storage devices and logic gates. A thorough understanding of the relaxation processes for systems of interacting skyrmions far from equilibrium could prove invaluable in real world applications but is currently lacking in the literature. The dynamics are described by the Landau-Lifshitz-Gilbert (LLG) equation, however, simulating many interacting skyrmions by solving the LLG equation is computationally infeasible. We employ a suitable two-dimensional particle based model derived from Thiele's approach to study the two-time density correlation function and other quantities. The particle model differs most notably from similar models which describe vortices in type-II superconductors by the addition of the Magnus force which points perpendicular to the skyrmion velocity in the plane. Numerical studies reveal non-universal scaling of the correlation function where the scaling exponent is a function of the ratio of the Magnus force strength to damping coefficient as well as of the Gaussian noise. This research is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award DE-FG02-09ER46613.

  2. 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)

  3. 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.

  4. Relaxation dynamics of lysozyme in solution under pressure: Combining molecular dynamics simulations and quasielastic neutron scattering

    Energy Technology Data Exchange (ETDEWEB)

    Calandrini, V. [Centre de Biophysique Moleculaire, Rue Charles Sadron, 45071 Orleans (France); Synchrotron Soleil, L' Orme de Merisiers, B.P. 48, 91192 Gif-sur-Yvette (France); Hamon, V. [Centre de Biophysique Moleculaire, Rue Charles Sadron, 45071 Orleans (France); Hinsen, K. [Centre de Biophysique Moleculaire, Rue Charles Sadron, 45071 Orleans (France); Synchrotron Soleil, L' Orme de Merisiers, B.P. 48, 91192 Gif-sur-Yvette (France); Calligari, P. [Centre de Biophysique Moleculaire, Rue Charles Sadron, 45071 Orleans (France); Institut Laue-Langevin, 6 Rue Jules Horowitz, B.P. 156, 38042 Grenoble (France); Laboratoire Leon Brillouin, CEA Saclay, 91191 Gif-sur-Yvette (France); Bellissent-Funel, M.-C. [Laboratoire Leon Brillouin, CEA Saclay, 91191 Gif-sur-Yvette (France); Kneller, G.R. [Centre de Biophysique Moleculaire, Rue Charles Sadron, 45071 Orleans (France); Synchrotron Soleil, L' Orme de Merisiers, B.P. 48, 91192 Gif-sur-Yvette (France)], E-mail: kneller@cnrs-orleans.fr

    2008-04-18

    This paper presents a study of the influence of non-denaturing hydrostatic pressure on the relaxation dynamics of lysozyme in solution, which combines molecular dynamics simulations and quasielastic neutron scattering experiments. We compare results obtained at ambient pressure and at 3 kbar. Experiments have been performed at pD 4.6 and at a protein concentration of 60 mg/ml. For both pressures we checked the monodispersity of the protein solution by small angle neutron scattering. To interpret the simulation results and the experimental data, we adopt the fractional Ornstein-Uhlenbeck process as a model for the internal relaxation dynamics of the protein. On the experimental side, global protein motions are accounted for by the model of free translational diffusion, neglecting the much slower rotational diffusion. We find that the protein dynamics in the observed time window from about 1 to 100 ps is slowed down under pressure, while its fractal characteristics is preserved, and that the amplitudes of the motions are reduced by about 20%. The slowing down of the relaxation is reduced with increasing q-values, where more localized motions are seen.

  5. Study of Mass Diffusion and Relaxation Processes in Polymer Systems by Laser Induced Holographic Grating Relaxation and Dynamic Light Scattering.

    Science.gov (United States)

    Xia, Jiulin

    The diffusion of dye molecules in various polymer systems is studied using the Laser Induced Holographic Grating Relaxation technique. The diffusion coefficients of camphorquinone (CQ), thymoquinone (TQ), diacetyl (DA) and azo compounds in these polymers are studied as a function of temperature, properties of both the polymers and the dye molecules. The effects of additives are also investigated. Due to the chemical reversibility of the azo compounds, the kinetics of their chemical processes are also analyzed. The mutual diffusion coefficients in poly(methyl methacrylate) (PMMA) and poly(ethylene oxide) (PEO) compatible polymer blends are measured by dynamic light scattering as a function of the molecular weight of PEO while keeping the molecular weight of PMMA fixed. The polymer chain relaxation processes of poly(isobornyl methacrylate) (PIMA) are also studied by using dynamic light scattering.

  6. Femtochemistry in the electronic ground state: Dynamic Stark control of vibrational dynamics

    DEFF Research Database (Denmark)

    Shu, Chuan-Cun; Thomas, Esben Folger; Henriksen, Niels Engholm

    2017-01-01

    We study the interplay of vibrational and rotational excitation in a diatomic molecule due to the non-resonant dynamic Stark effect. With a fixed peak intensity, optimal Gaussian pulse durations for maximizing vibrational or rotational transitions are obtained analytically and confirmed numerically...

  7. Dynamics of supercooled liquid and plastic crystalline ethanol: Dielectric relaxation and AC nanocalorimetry distinguish structural α- and Debye relaxation processes.

    Science.gov (United States)

    Chua, Y Z; Young-Gonzales, A R; Richert, R; Ediger, M D; Schick, C

    2017-07-07

    Physical vapor deposition has been used to prepare glasses of ethanol. Upon heating, the glasses transformed into the supercooled liquid phase and then crystallized into the plastic crystal phase. The dynamic glass transition of the supercooled liquid is successfully measured by AC nanocalorimetry, and preliminary results for the plastic crystal are obtained. The frequency dependences of these dynamic glass transitions observed by AC nanocalorimetry are in disagreement with conclusions from previously published dielectric spectra of ethanol. Existing dielectric loss spectra have been carefully re-evaluated considering a Debye peak, which is a typical feature in the dielectric loss spectra of monohydroxy alcohols. The re-evaluated dielectric fits reveal a prominent dielectric Debye peak, a smaller and asymmetrically broadened peak, which is identified as the signature of the structural α-relaxation and a Johari-Goldstein secondary relaxation process. This new assignment of the dielectric processes is supported by the observation that the AC nanocalorimetry dynamic glass transition temperature, Tα, coincides with the dielectric structural α-relaxation process rather than the Debye process. The combined results from dielectric spectroscopy and AC nanocalorimetry on the plastic crystal of ethanol suggest the occurrence of a Debye process also in the plastic crystal phase.

  8. Polymer Chain Dynamics: Evidence of Nonexponential Mode Relaxation Using Thermally Stimulated Depolarization Current Techniques

    Science.gov (United States)

    Arrese-Igor, S.; Alegría, A.; Colmenero, J.

    2014-08-01

    The slowest (p=1) mode relaxation of several polyisoprenes has been experimentally isolated by thermally stimulated depolarization current techniques. Close to the glass transition the p=1 mode deviates from the exponential behavior assumed by Rouse and tube-reptation theories. This effect is found to be a consequence of the closeness of τp =1 and α-relaxation time scales. The scenario resembles that of broadened fast component dynamics in polymer blends with high dynamic asymmetry and suggests a possible general interpretation in terms of the effect of local density fluctuations (α relaxation) on chain dynamics.

  9. Ultrafast relaxation dynamics of nitric oxide synthase studied by visible broadband transient absorption spectroscopy

    Science.gov (United States)

    Hung, Chih-Chang; Yabushita, Atsushi; Kobayashi, Takayoshi; Chen, Pei-Feng; Liang, Keng S.

    2017-09-01

    Ultrafast dynamics of endothelial nitric oxide synthase (eNOS) oxygenase domain was studied by transient absorption spectroscopy pumping at Soret band. The broadband visible probe spectrum has visualized the relaxation dynamics from the Soret band to Q-band and charge transfer (CT) band. Supported by two-dimensional correlation spectroscopy, global fitting analysis has successfully concluded the relaxation dynamics from the Soret band to be (1) electronic transition to Q-band (0.16 ps), (2) ligand dissociation and CT (0.94 ps), (3) relaxation of the CT state (4.0 ps), and (4) ligand rebinding (59 ps).

  10. Femtosecond relaxation dynamics of Tamm plasmon-polaritons (Conference Presentation)

    Science.gov (United States)

    Bessonov, Vladimir O.; Afinogenov, Boris I.; Popkova, Anna; Fedyanin, Andrey A.

    2017-02-01

    Tamm plasmon-polariton (TPP) is an optical analogue of Tamm state and appears as spatial localization of the electromagnetic field near the boundary of one-dimensional photonic crystal (PC) (distributed Bragg reflector) and a metal film. TPP can be detected experimentally as a narrow resonance in the reflectance or transmittance spectrum of a PC/metal structure. Contrary to surface plasmon-polariton TPP occurs at any angles of incident light for both TE and TM polarizations, and it excitation does not require sophisticated optical schemes (such as Kretchmann scheme). The peculiarities of TPP optical properties led to considerable interest to the design, fabrication and study of TPP-supported structures in the past several years. In present work, the ultrafast relaxation dynamics of TPP excited in the PC/metal structures is measured using intensity cross-correlation scheme. The TPP lifetime is obtained for different polarizations and incident angles of light, and compared with one obtained from numerical calculations. A femtosecond pulse reflected from such a structure is found to be significantly distorted if its spectrum overlaps with the TPP resonance. The TPP lifetime possesses strong polarization and angular dependence and is shown to vary from 20 fs for p-polarized light to 40 fs for s-polarized light at a 45° angle of incidence. The reported lifetime of TPP is several times smaller than the previously reported lifetime of surface plasmons. Short lifetime and sharpness of resonance make TPP a good candidate for use in all-optical switches and modulators.

  11. 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...

  12. A unifying model for non-adiabatic coupling at metallic surfaces beyond the local harmonic approximation: from vibrational relaxation to scanning tunneling microscopy.

    Science.gov (United States)

    Tremblay, Jean Christophe

    2013-06-28

    A model for treating excitation and relaxation of adsorbates at metallic surfaces induced by non-adiabatic coupling is developed. The derivation is based on the concept of resonant electron transfer, where the adsorbate serves as a molecular bridge for the inelastic transition between an electron source and a sink. In this picture, energy relaxation and scanning tunneling microscopy (STM) at metallic surfaces are treated on an equal footing as a quasi-thermal process. The model goes beyond the local harmonic approximation and allows for an unbiased description of floppy systems with multiple potential wells. Further, the limitation of the product ansatz for the vibronic wave function to include the position-dependence of the non-adiabatic couplings is avoided by explicitly enforcing detailed balance. The theory is applied to the excitation of hydrogen on palladium, which has multiple local potential minima connected by low energy barriers. The main aspects investigated are the lifetimes of adsorbate vibrations in different adsorption sites, as well as the dependence of the excitation, response, and transfer rates on an applied potential bias. The excitation and relaxation simulations reveal intricate population dynamics that depart significantly from the simplistic tunneling model in a truncated harmonic potential. In particular, the population decay from an initially occupied local minimum induced by the contact with an STM tip is found to be better described by a double exponential. The two rates are interpreted as a response to the system perturbation and a transfer rate following the perturbation. The transfer rate is found to obey a power law, as was the case in previous experimental and theoretical work.

  13. Ultrafast dynamics in iron tetracarbonyl olefin complexes investigated with two-dimensional vibrational spectroscopy.

    Science.gov (United States)

    Panman, Matthijs R; Newton, Arthur C; Vos, Jannie; van den Bosch, Bart; Bocokić, Vladica; Reek, Joost N H; Woutersen, Sander

    2013-01-28

    The dynamics of iron tetracarbonyl olefin complexes has been investigated using two-dimensional infrared (2D-IR) spectroscopy. Cross peaks between all CO-stretching bands show that the CO-stretch modes are coupled, and from the cross-peak anisotropies we can confirm previous assignments of the absorption bands. From the pump-probe delay dependence of the diagonal peaks in the 2D-IR spectrum we obtain a correlation time of ∼3 ps for the spectral fluctuations of the CO-stretch modes. We observe a multi-exponential pump-probe delay dependence of the cross-peak intensities, with rate constants ranging from 0.1 ps(-1) to 0.6 ps(-1). To determine whether this delay dependence originates from fluxionality of the complex or from intramolecular vibrational relaxation (IVR), we modulate the free-energy barrier of fluxional rearrangement by varying the pi-backbonding capacities of the olefin ligand in two iron tetracarbonyl olefin complexes: Fe(CO)(4)(cinnamic acid) and Fe(CO)(4)(dimethyl fumarate). Since the pi-backbonding strongly influences the rate of fluxionality, comparing the dynamics in the two complexes allows us to determine to what extent the observed dynamics is caused by fluxionality. We conclude that on the time scale of our experiments (up to 100 ps) the cross-peak dynamics in the iron complexes is determined by intramolecular vibrational energy relaxation. Hence, in contrast to previously investigated irontricarbonyl and ironpentacarbonyl complexes, iron tetracarbonyl olefin complexes exhibit no fluxionality on the picosecond time scale.

  14. The effect of conformational restrictions on the segmental relaxation dynamics of semicrystalline polymers

    Directory of Open Access Journals (Sweden)

    Araceli Flores

    2010-01-01

    Full Text Available A statistical mechanical model is used to describe the effect of restrictions, due to confinement by crystals, on the segmental relaxation dyamics of semicrystalline polymers. It is shown that the emergence of a rearrangement free energy barrier is intrinsically associated with the dynamic heterogeneity observable in relaxation experiments such as those from dielectric spectroscopy. The relaxation behaviour of a number of systems has been considered; the analysis shows that chain orientation has a significant effect on the degree of cooperativity. Moreover, the relaxation features appear to be influenced by the thermodynamic state of the embedding crystalline domains.

  15. Measurement of dynamic surface tension by mechanically vibrated sessile droplets.

    Science.gov (United States)

    Iwata, Shuichi; Yamauchi, Satoko; Yoshitake, Yumiko; Nagumo, Ryo; Mori, Hideki; Kajiya, Tadashi

    2016-04-01

    We developed a novel method for measuring the dynamic surface tension of liquids using mechanically vibrated sessile droplets. Under continuous mechanical vibration, the shape of the deformed droplet was fitted by numerical analysis, taking into account the force balance at the drop surface and the momentum equation. The surface tension was determined by optimizing four parameters: the surface tension, the droplet's height, the radius of the droplet-substrate contact area, and the horizontal symmetrical position of the droplet. The accuracy and repeatability of the proposed method were confirmed using drops of distilled water as well as viscous aqueous glycerol solutions. The vibration frequency had no influence on surface tension in the case of pure liquids. However, for water-soluble surfactant solutions, the dynamic surface tension gradually increased with vibration frequency, which was particularly notable for low surfactant concentrations slightly below the critical micelle concentration. This frequency dependence resulted from the competition of two mechanisms at the drop surface: local surface deformation and surfactant transport towards the newly generated surface.

  16. Quantum correlation dynamics in photosynthetic processes assisted by molecular vibrations

    Energy Technology Data Exchange (ETDEWEB)

    Giorgi, G.L., E-mail: g.giorgi@inrim.it [INRIM, Strada delle Cacce 91, I-10135 Torino (Italy); Roncaglia, M. [INRIM, Strada delle Cacce 91, I-10135 Torino (Italy); Raffa, F.A. [Politecnico di Torino, Dipartimento di Scienza Applicata e Tecnologia, Corso Duca degli Abruzzi 24, I-10129 Torino (Italy); Genovese, M. [INRIM, Strada delle Cacce 91, I-10135 Torino (Italy)

    2015-10-15

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

  17. 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

  18. Space and time dynamical heterogeneity in glassy relaxation. The role of democratic clusters

    Energy Technology Data Exchange (ETDEWEB)

    Appignanesi, G A; Rodriguez Fris, J A [Fisicoquimica, Departamento de Quimica, Universidad Nacional del Sur, Avenida Alem 1253, 8000 BahIa Blanca (Argentina); Seccion de Fisicoquimica, Instituto de Quimica de la Universidad Nacional del Sur, INQUISUR-UNS-CONICET, Universidad Nacional del Sur, Avenida Alem 1253, 8000 BahIa Blanca (Argentina)], E-mail: appignan@criba.edu.ar

    2009-05-20

    In this work we review recent computational advances in the understanding of the relaxation dynamics of supercooled glass-forming liquids. In such a supercooled regime these systems experience a striking dynamical slowing down which can be rationalized in terms of the picture of dynamical heterogeneities, wherein the dynamics can vary by orders of magnitude from one region of the sample to another and where the sizes and timescales of such slowly relaxing regions are expected to increase considerably as the temperature is decreased. We shall focus on the relaxation events at a microscopic level and describe the finding of the collective motions of particles responsible for the dynamical heterogeneities. In so doing, we shall demonstrate that the dynamics in different regions of the system is not only heterogeneous in space but also in time. In particular, we shall be interested in the events relevant to the long-time structural relaxation or {alpha} relaxation. In this regard, we shall focus on the discovery of cooperatively relaxing units involving the collective motion of relatively compact clusters of particles, called 'democratic clusters' or d-clusters. These events have been shown to trigger transitions between metabasins of the potential energy landscape (collections of similar configurations or structures) and to consist of the main steps in the {alpha} relaxation. Such events emerge in systems quite different in nature such as simple model glass formers and supercooled amorphous water. Additionally, another relevant issue in this context consists in the determination of a link between structure and dynamics. In this context, we describe the relationship between the d-cluster events and the constraints that the local structure poses on the relaxation dynamics, thus revealing their role in reformulating structural constraints. (topical review)

  19. Stochastic relaxational dynamics applied to finance: towards non-equilibrium option pricing theory

    OpenAIRE

    Otto, Matthias

    1999-01-01

    Non-equilibrium phenomena occur not only in physical world, but also in finance. In this work, stochastic relaxational dynamics (together with path integrals) is applied to option pricing theory. A recently proposed model (by Ilinski et al.) considers fluctuations around this equilibrium state by introducing a relaxational dynamics with random noise for intermediate deviations called ``virtual'' arbitrage returns. In this work, the model is incorporated within a martingale pricing method for ...

  20. Comparison of interionic/intermolecular vibrational dynamics between ionic liquids and concentrated electrolyte solutions.

    Science.gov (United States)

    Fujisawa, Tomotsumi; Nishikawa, Keiko; Shirota, Hideaki

    2009-12-28

    In this study, we have compared the interionic/intermolecular vibrational dynamics of ionic liquids (ILs) and concentrated electrolyte solutions measured by femtosecond optically heterodyne-detected Raman-induced Kerr effect spectroscopy. A typical anion in ILs, bis(trifluoromethanesulfonyl)amide ([NTf(2)](-)), has been chosen as the anion for the sample ILs and concentrated electrolyte solutions. ILs used in this study are 1-butyl-3-methylimidazolium, 1-butylpyridinium, N-butyl-N,N,N-triethylammonium, and 1-butyl-1-methylpyrrolidinium with [NTf(2)](-). Li[NTf(2)] solutions (approximately 3.3 M) of water, methanol, propylene carbonate, and poly(ethylene glycol) have been selected as control samples. Kerr transients of the ILs and electrolyte solutions show intra- and interionic/intermolecular vibrational dynamics followed by slow picosecond overdamped relaxation. Fourier transform Kerr spectra have shown a difference in the relative intensities of intraionic vibrational bands of [NTf(2)](-) (280-350 cm(-1)) between the ILs and electrolyte solutions. The origin of the difference is attributed to the change in the conformational equilibrium between cisoid and transoid forms of [NTf(2)](-), which is caused by a favorable stabilization of dipolar cisoid form due to Li(+) and dipolar solvent molecules in the electrolyte solutions. Low-frequency Kerr spectra (0-200 cm(-1)) exhibit unique features with the variation of cation and solvent species. The aromatic ILs have a prominent high-frequency librational motion at about 100 cm(-1) in contrast to the case for the nonaromatic ones. The common structure of the spectra observed at about 20 cm(-1) likely comes from an interionic motion of [NTf(2)](-). The nonaromatic ILs allow a fair comparison with the electrolyte solutions of propylene carbonate and poly(ethylene glycol) because of the structural similarities. The comparison based on the first moment of the interionic/intermolecular vibrational spectrum suggests the

  1. Generalized critical points analysis of acetylene vibrational dynamics

    OpenAIRE

    Tyng, V.

    2004-01-01

    Classical tools of nonlinear dynamics are used to study the highly excited vibrations of small molecules. For effective Hamiltonians with one polyad number (approximate constant of motion), previously developed methods locate new anharmonic modes using the critical points in the reduced classical phase space. Theoretical arguments are given for generalizing the method to more than one polyad number. The pure bending Hamiltonian of acetylene is analyzed to demonstrate the effectiveness of crit...

  2. 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...... 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...... with hysteretic type damping. In addition, non-reflective boundaries are included in the model. Two different soil profiles are presented, one when the rigid bedrock is set close to the seabed and the other one when it is far away. The dynamic impedances at the top of the foundation are determined and compared...

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

    Science.gov (United States)

    Dobre, Daniela; Sorin Dragomir, Claudiu

    2017-10-01

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

  4. 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...

  5. Relaxation towards phase-locked dynamics in long Josephson junctions

    DEFF Research Database (Denmark)

    Salerno, M.; Grønbech-Jensen, Niels; Samuelsen, Mogens Rugholm

    1995-01-01

    numerical experiments performed both on the map and on the perturbed sine-Gordon equation. As an interesting result we find that very close to a bifurcation the relaxation frequency is exactly equal to the half of the step frequency, i.e., the frequency characterizing the period-one solution....

  6. Molecular dynamics study on the relaxation properties of bilayered ...

    Indian Academy of Sciences (India)

    The influence of defects on the relaxation properties of bilayered graphene (BLG) has been studied by moleculardynamics simulation in nanometre sizes. Type and position of defects were taken into account in the calculated model. Theresults show that great changes begin to occur in the morphology after introducing ...

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

    Science.gov (United States)

    Kwac, Kijeong; Geva, Eitan

    2013-11-21

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

  8. Structural dynamics in complex liquids studied with multidimensional vibrational spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Tokmakoff, Andrei [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

    2013-08-31

    The development of new sustainable energy sources is linked to our understanding of the molecular properties of water and aqueous solutions. Energy conversion, storage, and transduction processes, particularly those that occur in biology, fuel cells, and batteries, make use of water for the purpose of moving energy in the form of charges and mediating the redox chemistry that allows this energy to be stored as and released from chemical bonds. To build our fundamental knowledge in this area, this project supports work in the Tokmakoff group to investigate the molecular dynamics of water’s hydrogen bond network, and how these dynamics influence its solutes and the mechanism of proton transport in water. To reach the goals of this grant, we developed experiments to observe molecular dynamics in water as directly as possible, using ultrafast multidimensional vibrational spectroscopy. We excite and probe broad vibrational resonances of water, molecular solutes, and protons in water. By correlating how molecules evolve from an initial excitation frequency to a final frequency, we can describe the underlying molecular dynamics. Theoretical modeling of the data with the help of computational spectroscopy coupled with molecular dynamics simulations provided the atomistic insight in these studies.

  9. Imaging Cellular Dynamics with Spectral Relaxation Imaging Microscopy: Distinct Spectral Dynamics in Golgi Membranes of Living Cells.

    Science.gov (United States)

    Lajevardipour, Alireza; Chon, James W M; Chattopadhyay, Amitabha; Clayton, Andrew H A

    2016-11-22

    Spectral relaxation from fluorescent probes is a useful technique for determining the dynamics of condensed phases. To this end, we have developed a method based on wide-field spectral fluorescence lifetime imaging microscopy to extract spectral relaxation correlation times of fluorescent probes in living cells. We show that measurement of the phase and modulation of fluorescence from two wavelengths permit the identification and determination of excited state lifetimes and spectral relaxation correlation times at a single modulation frequency. For NBD fluorescence in glycerol/water mixtures, the spectral relaxation correlation time determined by our approach exhibited good agreement with published dielectric relaxation measurements. We applied this method to determine the spectral relaxation dynamics in membranes of living cells. Measurements of the Golgi-specific C6-NBD-ceramide probe in living HeLa cells revealed sub-nanosecond spectral dynamics in the intracellular Golgi membrane and slower nanosecond spectral dynamics in the extracellular plasma membrane. We interpret the distinct spectral dynamics as a result of structural plasticity of the Golgi membrane relative to more rigid plasma membranes. To the best of our knowledge, these results constitute one of the first measurements of Golgi rotational dynamics.

  10. Imaging Cellular Dynamics with Spectral Relaxation Imaging Microscopy: Distinct Spectral Dynamics in Golgi Membranes of Living Cells

    Science.gov (United States)

    Lajevardipour, Alireza; Chon, James W. M.; Chattopadhyay, Amitabha; Clayton, Andrew H. A.

    2016-11-01

    Spectral relaxation from fluorescent probes is a useful technique for determining the dynamics of condensed phases. To this end, we have developed a method based on wide-field spectral fluorescence lifetime imaging microscopy to extract spectral relaxation correlation times of fluorescent probes in living cells. We show that measurement of the phase and modulation of fluorescence from two wavelengths permit the identification and determination of excited state lifetimes and spectral relaxation correlation times at a single modulation frequency. For NBD fluorescence in glycerol/water mixtures, the spectral relaxation correlation time determined by our approach exhibited good agreement with published dielectric relaxation measurements. We applied this method to determine the spectral relaxation dynamics in membranes of living cells. Measurements of the Golgi-specific C6-NBD-ceramide probe in living HeLa cells revealed sub-nanosecond spectral dynamics in the intracellular Golgi membrane and slower nanosecond spectral dynamics in the extracellular plasma membrane. We interpret the distinct spectral dynamics as a result of structural plasticity of the Golgi membrane relative to more rigid plasma membranes. To the best of our knowledge, these results constitute one of the first measurements of Golgi rotational dynamics.

  11. Glass transition and relaxation dynamics of propylene glycol-water solutions confined in clay

    Science.gov (United States)

    Elamin, Khalid; Björklund, Jimmy; Nyhlén, Fredrik; Yttergren, Madeleine; Mârtensson, Lena; Swenson, Jan

    2014-07-01

    The molecular dynamics of aqueous solutions of propylene glycol (PG) and propylene glycol methylether (PGME) confined in a two-dimensional layer-structured Na-vermiculite clay has been studied by broadband dielectric spectroscopy and differential scanning calorimetry. As typical for liquids in confined geometries the intensity of the cooperative α-relaxation becomes considerably more suppressed than the more local β-like relaxation processes. In fact, at high water contents the calorimetric glass transition and related structural α-relaxation cannot even be observed, due to the confinement. Thus, the intensity of the viscosity related α-relaxation is dramatically reduced, but its time scale as well as the related glass transition temperature Tg are for both systems only weakly influenced by the confinement. In the case of the PGME-water solutions it is an important finding since in the corresponding bulk system a pronounced non-monotonic concentration dependence of the glass transition related dynamics has been observed due to the growth of hydrogen bonded relaxing entities of water bridging between PGME molecules [J. Sjöström, J. Mattsson, R. Bergman, and J. Swenson, Phys. Chem. B 115, 10013 (2011)]. The present results suggest that the same type of structural entities are formed in the quasi-two-dimensional space between the clay platelets. It is also observed that the main water relaxation cannot be distinguished from the β-relaxation of PG or PGME in the concentration range up to intermediate water contents. This suggests that these two processes are coupled and that the water molecules affect the time scale of the β-relaxation. However, this is most likely true also for the corresponding bulk solutions, which exhibit similar time scales of this combined relaxation process below Tg. Finally, it is found that at higher water contents the water relaxation does not merge with, or follow, the α-relaxation above Tg, but instead crosses the α-relaxation

  12. Ultrafast fluorescence detection in tris(2,2'-bipyridine)ruthenium(II) complex in solution: relaxation dynamics involving higher excited states.

    Science.gov (United States)

    Bhasikuttan, Achikanath C; Suzuki, Masaya; Nakashima, Satoru; Okada, Tadashi

    2002-07-17

    The excited-state dynamics of a transition metal complex, tris(2,2'-bipyridine)ruthenium(II), [Ru(bpy)(3)](2+), has been investigated using femtosecond fluorescence upconversion spectroscopy. The relaxation dynamics in these molecules is of great importance in understanding the various ultrafast processes related to interfacial electron transfer, especially in semiconductor nanoparticles. Despite several experimental and theoretical efforts, direct observation of a Franck-Condon singlet excited state in this molecule was missing. In this study, emission from the Franck-Condon excited singlet state of [Ru(bpy)(3)](2+) has been observed for the first time, and its lifetime has been estimated to be 40 +/- 15 fs. Biexponential decays with a fast rise component observed at longer wavelengths indicated the existence of more than one emitting state in the system. From a detailed data analysis, it has been proposed that, on excitation at 410 nm, crossover from higher excited (1)(MLCT) states to the vibrationally hot triplet manifold occurs with an intersystem crossing time constant of 40 +/- 15 fs. Mixing of the higher levels in the triplet state with the singlet state due to strong spin-orbit coupling is proposed. This enhances the radiative rate constant, k(r), of the vibrationally hot states within the triplet manifold, facilitating the upconversion of the emitted photons. The vibrationally excited triplet, which is emissive, undergoes vibrational cooling with a decay time in the range of 0.56-1.3 ps and relaxes to the long-lived triplet state. The results on the relaxation dynamics of the higher excited states in [Ru(bpy)(3)](2+) are valuable in explaining the role of nonequilibrated higher excited sensitizer states of transition metal complexes in the electron injection and other ultrafast processes.

  13. Relaxation Dynamics of Spatiotemporal Chaos in the Nematic Liquid Crystal

    Science.gov (United States)

    Nugroho, Fahrudin; Ueki, Tatsuhiro; Hidaka, Yoshiki; Kai, Shoichi

    2011-11-01

    We are working on the electroconvection of nematic liquid crystals, in which a kind of spatiotemporal chaos called as a soft-mode turbulence (SMT) is observed. The SMT is caused by the nonlinear interaction between the convective modes and the Nambu--Goldstone (NG) modes. By applying an external magnetic field H, the NG mode is suppressed and an ordered pattern can be observed. By removing the suppression effect the ordered state relax to its original SMT pattern. We revealed two types of instability govern the relaxation process: the zigzag instability and the free rotation of wavevector q(r). This work is partially supported by Grant-in-Aid for Scientific Research (Nos. 20111003, 21340110, and 21540391) from the Ministry of Education, Culture, Sport, Science, and Technology of Japan and the Japan Society for the Promotion of Science (JSPS).

  14. Conformational relaxations of human serum albumin studied by molecular dynamics simulations with pressure jumps

    Directory of Open Access Journals (Sweden)

    Yesylevskyy S. O.

    2012-12-01

    Full Text Available Aim. In this work we developed a novel technique of obtaining the spectrum of conformational relaxations in a solvated protein using non-equilibrium molecular dynamics simulation. Methods. Structural relaxations in the protein are initiated by the abrupt jump of pressure in the NPT simulations. The change of the protein volume after the jump is monitored and the Maximum Entropy Method is used for spectral decomposition of the volume relaxation curve. The human serum albumin (HSA is used as a test case. Results. The obtained relaxation spectrum of HSA contains one component attributed to the bulk water and five components caused by the relaxations of the protein globule and its hydration shell. All relaxation components are in good agreement with the available experimental data obtained by the time-resolved spectroscopy and the broadband acoustic spectroscopy of HSA. Conclusions. The developed technique allows obtaining spectra of conformational relaxations of soluble proteins in a range of time scales from ~0.1 ps to ~50 ns utilizing single non-equilibrium molecular dynamics simulation.

  15. Analysis of the dynamics of relaxation type oscillation in glycolysis of yeast extracts

    OpenAIRE

    Das, J.; Busse, H G

    1991-01-01

    In yeasts, the glycolysis may display oscillations of its metabolites while it is converting glucose. The dynamics of the oscillations has been investigated in cytoplasmic extracts of yeast under relaxation type conditions by determining the time course of some of the glycolytic metabolites. The compounds of the nucleotide pool have been identified as fast variables and the glucose derivatives as slow variables of the relaxation type. The period of oscillation has been subdivided into four ph...

  16. Extracting protein dynamics information from overlapped NMR signals using relaxation dispersion difference NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Konuma, Tsuyoshi [Icahn School of Medicine at Mount Sinai, Department of Structural and Chemical Biology (United States); Harada, Erisa [Suntory Foundation for Life Sciences, Bioorganic Research Institute (Japan); Sugase, Kenji, E-mail: sugase@sunbor.or.jp, E-mail: sugase@moleng.kyoto-u.ac.jp [Kyoto University, Department of Molecular Engineering, Graduate School of Engineering (Japan)

    2015-12-15

    Protein dynamics plays important roles in many biological events, such as ligand binding and enzyme reactions. NMR is mostly used for investigating such protein dynamics in a site-specific manner. Recently, NMR has been actively applied to large proteins and intrinsically disordered proteins, which are attractive research targets. However, signal overlap, which is often observed for such proteins, hampers accurate analysis of NMR data. In this study, we have developed a new methodology called relaxation dispersion difference that can extract conformational exchange parameters from overlapped NMR signals measured using relaxation dispersion spectroscopy. In relaxation dispersion measurements, the signal intensities of fluctuating residues vary according to the Carr-Purcell-Meiboon-Gill pulsing interval, whereas those of non-fluctuating residues are constant. Therefore, subtraction of each relaxation dispersion spectrum from that with the highest signal intensities, measured at the shortest pulsing interval, leaves only the signals of the fluctuating residues. This is the principle of the relaxation dispersion difference method. This new method enabled us to extract exchange parameters from overlapped signals of heme oxygenase-1, which is a relatively large protein. The results indicate that the structural flexibility of a kink in the heme-binding site is important for efficient heme binding. Relaxation dispersion difference requires neither selectively labeled samples nor modification of pulse programs; thus it will have wide applications in protein dynamics analysis.

  17. Mechanical Spectroscopy: Some Applications On Structural Changes And Relaxation Dynamics In Soft Matter

    Directory of Open Access Journals (Sweden)

    Wu Xuebang

    2015-09-01

    Full Text Available The general trend in soft matter is to study systems of increasing complexity covering a wide range in time and frequency. Mechanical spectroscopy is a powerful tool for understanding the structure and relaxation dynamics of these materials over a large temperature range and frequency scale. In this work, we collect a few recent applications using low-frequency mechanical spectroscopy for elucidating the structural changes and relaxation dynamics in soft matter, largely based on the author’s group. We illustrate the potential of mechanical spectroscopy with three kinds of soft materials: colloids, polymers and granular systems. Examples include structural changes in colloids, segmental relaxations in amorphous polymers, and resonant dissipation of grain chains in three-dimensional media. The present work shows that mechanical spectroscopy has been applied as a necessary and complementary tool to study the dynamics of such complex systems.

  18. Markov state modeling and dynamical coarse-graining via discrete relaxation path sampling

    Science.gov (United States)

    Fačkovec, B.; Vanden-Eijnden, E.; Wales, D. J.

    2015-07-01

    A method is derived to coarse-grain the dynamics of complex molecular systems to a Markov jump process (MJP) describing how the system jumps between cells that fully partition its state space. The main inputs are relaxation times for each pair of cells, which are shown to be robust with respect to positioning of the cell boundaries. These relaxation times can be calculated via molecular dynamics simulations performed in each cell separately and are used in an efficient estimator for the rate matrix of the MJP. The method is illustrated through applications to Sinai billiards and a cluster of Lennard-Jones discs.

  19. Dynamics of breaking arches under a constant vibration

    Science.gov (United States)

    Guerrero, Bruno; Lozano, Celia; Zuriguel, Iker; Garcimartín, Angel

    2017-06-01

    Granular flow through an orifice can be suddenly halted by the formation of arches in the vicinity of the outlet, which are stable under the action of gravity. They may be broken when an external driving (for instance, vibration) is applied. With the aim of shedding light on the dynamics of arch destruction, we built an experiment consisting of a vertical two-dimensional silo filled with monodisperse beads, to which a constant vibration is applied. It was previously found that an important parameter to predict the robustness of the arch is the angle between consecutive beads. We focus on long-enduring arches and study the angles among the beads along time. We have found that in many cases the dynamics of the largest angle determines the breaking of the arch; it does not only determine where the "weakest link" is, but also the process that leads to the final destabilization. This is interesting because it can provide information about whether the flow will resume in a well-defined time or not, which is especially useful for industrial processes that have to constantly deal with the possible emergence of clogs.

  20. Vibration properties of and power harvested by a system of electromagnetic vibration energy harvesters that have electrical dynamics

    Science.gov (United States)

    Cooley, Christopher G.

    2017-09-01

    This study investigates the vibration and dynamic response of a system of coupled electromagnetic vibration energy harvesting devices that each consist of a proof mass, elastic structure, electromagnetic generator, and energy harvesting circuit with inductance, resistance, and capacitance. The governing equations for the coupled electromechanical system are derived using Newtonian mechanics and Kirchhoff circuit laws for an arbitrary number of these subsystems. The equations are cast in matrix operator form to expose the device's vibration properties. The device's complex-valued eigenvalues and eigenvectors are related to physical characteristics of its vibration. Because the electrical circuit has dynamics, these devices have more natural frequencies than typical electromagnetic vibration energy harvesters that have purely resistive circuits. Closed-form expressions for the steady state dynamic response and average power harvested are derived for devices with a single subsystem. Example numerical results for single and double subsystem devices show that the natural frequencies and vibration modes obtained from the eigenvalue problem agree with the resonance locations and response amplitudes obtained independently from forced response calculations. This agreement demonstrates the usefulness of solving eigenvalue problems for these devices. The average power harvested by the device differs substantially at each resonance. Devices with multiple subsystems have multiple modes where large amounts of power are harvested.

  1. Nonradiative Relaxation in Real-Time Electronic Dynamics OSCF2: Organolead Triiodide Perovskite.

    Science.gov (United States)

    Nguyen, Triet S; Parkhill, John

    2016-09-01

    We apply our recently developed nonequilibrium real-time time-dependent density functional theory (OSCF2) to investigate the transient spectrum and relaxation dynamics of the tetragonal structure of methylammonium lead triiodide perovskite (MAPbI3). We obtain an estimate of the interband relaxation kinetics and identify multiple ultrafast cooling channels for hot electrons and hot holes that largely corroborate the dual valence-dual conduction model. The computed relaxation rates and absorption spectra are in good agreement with the existing experimental data. We present the first ab initio simulations of the perovskite transient absorption (TA) spectrum, substantiating the assignment of induced bleaches and absorptions including a Pauli-bleach signal. This paper validates both OSCF2 as a good qualitative model of electronic dynamics, and the dominant interpretation of the TA spectrum of this material.

  2. Relaxation dynamics in the excited states of a ketocyanine dye ...

    Indian Academy of Sciences (India)

    WINTEC

    Pramanik et al proposed the twisted intramolecular charge transfer (TICT) process in the S1 state, which .... trile clearly suggests that a photon of 400 nm light excites the molecule to its S2 state, the higher energy emission .... 400 nm photon as well as the dynamics of the re- laxation processes taking place in the S1 state. At.

  3. Density dependence of relaxation dynamics in glass formers, and ...

    Indian Academy of Sciences (India)

    Anshul D S Parmar

    Within the framework of the Adam-Gibbs relation, by employing density temperature scaling for the analysis, we find that softer particles make more fragile glasses, as deduced from dynamical quantities, which is found to be consistent with the Adam-Gibbs fragility. Keywords. Glass; fragility; supercooled liquids etc. 1.

  4. Carrier relaxation dynamics in InAs/InGaAlAs quantum dashes

    KAUST Repository

    Ryasnyanskiy, A.I.

    2011-03-01

    We characterize size-dependent carrier relaxation dynamics of partial laser structures containing quantum dashes by time-resolved degenerate four wave mixing between 1.2 and 1.6 ?m. © 2010 Elsevier B.V. All rights reserved.

  5. Relaxation dynamics of a quantum emitter resonantly coupled to a metal nanoparticle

    DEFF Research Database (Denmark)

    Nerkararyan, K. V.; Bozhevolnyi, S. I.

    2014-01-01

    consequence of this relaxation process is that the emission, being largely determined by the MNP, comes out with a substantial delay. A large number of system parameters in our analytical description opens new possibilities for controlling quantum emitter dynamics. (C) 2014 Optical Society of America...

  6. Dynamics of merging: post-merger mixing and relaxation of an Illustris galaxy

    Science.gov (United States)

    Young, Anthony M.; Williams, Liliya L. R.; Hjorth, Jens

    2018-02-01

    During the merger of two galaxies, the resulting system undergoes violent relaxation and seeks stable equilibrium. However, the details of this evolution are not fully understood. Using Illustris simulation, we probe two physically related processes, mixing and relaxation. Though the two are driven by the same dynamics—global time-varying potential for the energy, and torques caused by asymmetries for angular momentum—we measure them differently. We define mixing as the redistribution of energy and angular momentum between particles of the two merging galaxies. We assess the degree of mixing as the difference between the shapes of their energy distributions, N(E)s, and their angular momentum distributions, N(L2)s. We find that the difference is decreasing with time, indicating mixing. To measure relaxation, we compare N(E) of the newly merged system to N(E) of a theoretical prediction for relaxed collisionless systems, DARKexp, and witness the system becoming more relaxed, in the sense that N(E) approaches DARKexp N(E). Because the dynamics driving mixing and relaxation are the same, the timescale is similar for both. We measure two sequential timescales: a rapid, 1 Gyr phase after the initial merger, during which the difference in N(E) of the two merging halos decreases by ~ 80%, followed by a slow phase, when the difference decreases by ~ 50% over ~ 8.5 Gyrs. This is a direct measurement of the relaxation timescale. Our work also draws attention to the fact that when a galaxy has reached Jeans equilibrium it may not yet have reached a fully relaxed state given by DARKexp, in that it retains information about its past history. This manifests itself most strongly in stars being centrally concentrated. We argue that it is particularly difficult for stars, and other tightly bound particles, to mix because they have less time to be influenced by the fluctuating potential, even across multiple merger events.

  7. 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.

  8. Vibrational Dynamics of Light Body in Rotating Cavity with Liquid

    Science.gov (United States)

    Kozlov, Nikolai; Subbotin, Stanislav

    2014-11-01

    Dynamics of a light body of cylindrical or spherical shape in a rotating cavity (cylindrical or spherical) with liquid is studied. The system is set at rotation, the body occupies a steady position near the cavity axis under the action of centrifugal force. Action of an external periodic force excites inertial oscillations of the body and, as consequence, its differential rotation. The mechanism of the latter is the generation of an average mass force in a viscous boundary layer on the oscillating body surface [Fluid Dyn. 43, 9 (2008); 47, 683 (2012)]. In experiments, two types of external action are used. Rotation of a horizontal cavity in the gravity field leads to circular body oscillations with the frequency of rotation; as a result the body rotates slower than the cavity. External vibration, perpendicular to the rotation axis, leads to a resonant excitation of intensive body oscillations; as a result the body spins in the cavity rotation direction (outrunning rotation), or in the opposite (lagging rotation). The eigenfrequency of rotating system is mainly determined by the ratio of vibration and rotation frequencies n =Ωv /Ωr . Body motion intensity is determined by the dimensionless acceleration Γ = g /RsΩr2 or Γv =bvΩv2 /RsΩr2 . The work is supported by Russian Scientific Foundation (Project No. 14-11-00476).

  9. Dynamics of dissipative coupled spins: decoherence and relaxation

    OpenAIRE

    Nägele, P.; Campagnano, G.; Weiss, U.

    2008-01-01

    We study the reduced dynamics of interacting spins, each coupled to its own bath of bosons. We derive the solution in analytic form in the white-noise limit and analyze the rich behaviors in diverse limits ranging from weak coupling and/or low temperature to strong coupling and/or high temperature. We also view the one spin as being coupled to a spin-boson environment and consider the regimes in which it is effectively nonlinear, and in which it can be regarded as a resonant bosonic environment.

  10. A preliminary investigation of the dynamic viscoelastic relaxation of bovine cortical bone

    Directory of Open Access Journals (Sweden)

    Loete T.J.C.

    2015-01-01

    Full Text Available A new experimental approach is proposed to characterize the dynamic viscoelastic relaxation behaviour of cortical bone. Theoretical models are presented to show that a linear viscoelastic material, when allowed to relax between two long elastic bars, will produce stress, strain and strain rate histories that contain characteristic features. Furthermore, typical experimental results are presented to show that these characteristic features are observed during split Hopkinson bar tests on bovine cortical bone using a Cone-in-Tube striker. The interpretation of this behaviour in the context of a standard linear viscoelastic model is discussed.

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

    Science.gov (United States)

    Wang, Aixing; Fang, Chao; Liu, Yibao

    2017-01-07

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

  12. Dynamics of relaxation to a stationary state for interacting molecular motors

    Science.gov (United States)

    Gomes, Luiza V. F.; Kolomeisky, Anatoly B.

    2018-01-01

    Motor proteins are active enzymatic molecules that drive a variety of biological processes, including transfer of genetic information, cellular transport, cell motility and muscle contraction. It is known that these biological molecular motors usually perform their cellular tasks by acting collectively, and there are interactions between individual motors that specify the overall collective behavior. One of the fundamental issues related to the collective dynamics of motor proteins is the question if they function at stationary-state conditions. To investigate this problem, we analyze a relaxation to the stationary state for the system of interacting molecular motors. Our approach utilizes a recently developed theoretical framework, which views the collective dynamics of motor proteins as a totally asymmetric simple exclusion process of interacting particles, where interactions are taken into account via a thermodynamically consistent approach. The dynamics of relaxation to the stationary state is analyzed using a domain-wall method that relies on a mean-field description, which takes into account some correlations. It is found that the system quickly relaxes for repulsive interactions, while attractive interactions always slow down reaching the stationary state. It is also predicted that for some range of parameters the fastest relaxation might be achieved for a weak repulsive interaction. Our theoretical predictions are tested with Monte Carlo computer simulations. The implications of our findings for biological systems are briefly discussed.

  13. Influence of carrier relaxation on the dynamics of stimulated emission in microcavity lasers

    Science.gov (United States)

    Hilpert, M.; Klann, H.; Hofmann, M.; Ellmers, C.; Oestreich, M.; Schneider, H. C.; Jahnke, F.; Koch, S. W.; Rühle, W. W.; Wolf, H. D.; Bernklau, D.; Riechert, H.

    1997-12-01

    The influence of carrier relaxation on the emission dynamics of a semiconductor microcavity laser is investigated using femtosecond optical excitation. For moderate excitation intensities, the dynamics of the output laser pulse becomes significantly slower when the photon energy of the pump laser is tuned from the quantum well band-gap energy towards higher energies. Theoretical calculations reproduce this trend only if the interaction-induced dephasing of the polarization driven by the pump pulse, the formation, and relaxation of the nonequilibrium carrier distribution as well as the chirp of the excitation pulse are taken into account. Additionally, band-structure effects such as excitation of light holes influence the thermalization dynamics and lead to discontinuities in the general trend.

  14. Semiclassical treatments for small-molecule dynamics in low-temperature crystals using fixed and adiabatic vibrational bases

    Science.gov (United States)

    Chapman, Craig T.; Cina, Jeffrey A.

    2007-09-01

    Time-resolved coherent nonlinear optical experiments on small molecules in low-temperature host crystals are exposing valuable information on quantum mechanical dynamics in condensed media. We make use of generic features of these systems to frame two simple, comprehensive theories that will enable the efficient calculations of their ultrafast spectroscopic signals and support their interpretation in terms of the underlying chemical dynamics. Without resorting to a simple harmonic analysis, both treatments rely on the identification of normal coordinates to unambiguously partition the well-structured guest-host complex into a system and a bath. Both approaches expand the overall wave function as a sum of product states between fully anharmonic vibrational basis states for the system and approximate Gaussian wave packets for the bath degrees of freedom. The theories exploit the fact that ultrafast experiments typically drive large-amplitude motion in a few intermolecular degrees of freedom of higher frequency than the crystal phonons, while these intramolecular vibrations indirectly induce smaller-amplitude—but still perhaps coherent—motion among the lattice modes. The equations of motion for the time-dependent parameters of the bath wave packets are fairly compact in a fixed vibrational basis/Gaussian bath (FVB/GB) approach. An alternative adiabatic vibrational basis/Gaussian bath (AVB/GB) treatment leads to more complicated equations of motion involving adiabatic and nonadiabatic vector potentials. Computational demands for propagation of the parameter equations of motion appear quite manageable for tens or hundreds of atoms and scale similarly with system size in the two cases. Because of the time-scale separation between intermolecular and lattice vibrations, the AVB/GB theory may in some instances require fewer vibrational basis states than the FVB/GB approach. Either framework should enable practical first-principles calculations of nonlinear optical

  15. Dynamic Assessment of Vibration of Tooth Modification Gearbox Using Grey Bootstrap Method

    Directory of Open Access Journals (Sweden)

    Hui-liang Wang

    2015-01-01

    Full Text Available The correlation analysis between gear modification and vibration characteristics of transmission system was difficult to quantify; a novel small sample vibration of gearbox prediction method based on grey system theory and bootstrap theory was presented. The method characterized vibration base feature of tooth modification gearbox by developing dynamic uncertainty, estimated true value, and systematic error measure, and these parameters could indirectly dynamically evaluate the effect of tooth modification. The method can evaluate the vibration signal of gearbox with installation of no tooth modification gear and topological modification gear, respectively, considering that 100% reliability is the constraints condition and minimum average uncertainty is the target value. Computer simulation and experiment results showed that vibration amplitude of gearbox was decreased partly due to topological tooth modification, and each value of average dynamic uncertainty, mean true value, and systematic error measure was smaller than the no tooth modification value. The study provided an important guide for tooth modification, dynamic performance optimization.

  16. Motions and entropies in proteins as seen in NMR relaxation experiments and molecular dynamics simulations.

    Science.gov (United States)

    Allnér, Olof; Foloppe, Nicolas; Nilsson, Lennart

    2015-01-22

    Molecular dynamics simulations of E. coli glutaredoxin1 in water have been performed to relate the dynamical parameters and entropy obtained in NMR relaxation experiments, with results extracted from simulated trajectory data. NMR relaxation is the most widely used experimental method to obtain data on dynamics of proteins, but it is limited to relatively short timescales and to motions of backbone amides or in some cases (13)C-H vectors. By relating the experimental data to the all-atom picture obtained in molecular dynamics simulations, valuable insights on the interpretation of the experiment can be gained. We have estimated the internal dynamics and their timescales by calculating the generalized order parameters (O) for different time windows. We then calculate the quasiharmonic entropy (S) and compare it to the entropy calculated from the NMR-derived generalized order parameter of the amide vectors. Special emphasis is put on characterizing dynamics that are not expressed through the motions of the amide group. The NMR and MD methods suffer from complementary limitations, with NMR being restricted to local vectors and dynamics on a timescale determined by the rotational diffusion of the solute, while in simulations, it may be difficult to obtain sufficient sampling to ensure convergence of the results. We also evaluate the amount of sampling obtained with molecular dynamics simulations and how it is affected by the length of individual simulations, by clustering of the sampled conformations. We find that two structural turns act as hinges, allowing the α helix between them to undergo large, long timescale motions that cannot be detected in the time window of the NMR dipolar relaxation experiments. We also show that the entropy obtained from the amide vector does not account for correlated motions of adjacent residues. Finally, we show that the sampling in a total of 100 ns molecular dynamics simulation can be increased by around 50%, by dividing the

  17. Dynamical Performances of a Vibration Absorber for Continuous Structure considering Time-Delay Coupling

    Directory of Open Access Journals (Sweden)

    Xiuting Sun

    2016-01-01

    Full Text Available The nonlinear effect incurred by time delay in vibration control is investigated in this study via a vibration absorber coupled with a continuous beam structure. The stability of the vibration absorber coupled structure system with time-delay coupling is firstly studied, which provides a general guideline for the potential time delay to be introduced to the system. Then it is shown that there is a specific region for the time delay which can bring bifurcation modes to the dynamic response of the coupling system, and the vibration energy at low frequencies can be transferred or absorbed due to the bifurcation mode and the vibration in the corresponding frequency range is thus suppressed. The nonlinear mechanism of this vibration suppression incurred by the coupling time delay is discussed in detail, which provides a novel and alternative approach to the analysis, design, and control of vibration absorbers in engineering practice.

  18. Development of a semi-active dynamic vibration absorber for longitudinal vibration of propulsion shaft system based on magnetorheological elastomer

    Science.gov (United States)

    Liu, Gaoyu; Lu, Kun; Zou, Donglin; Xie, Zhongliang; Rao, Zhushi; Ta, Na

    2017-07-01

    The control of the longitudinal pulsating force and the vibration generated is very important to improve the stealth performance of a submarine. Magnetorheological elastomer (MRE) is a kind of intelligent composite material, whose mechanical properties can be continuously, rapidly and reversibly controlled by an external magnetic field. It can be used as variable-stiffness components in the design of a semi-active dynamic vibration absorber (SDVA), which is one of the effective means of longitudinal vibration control. In this paper, an SDVA is designed based on the MRE’s magnetic-induced variable stiffness characteristic. Firstly, a mechanical model of the propulsion shaft system with the SDVA is proposed, theoretically discussed and numerically validated. Then, the mechanical performance of the MRE under different magnetic fields is tested. In addition, the magnetic circuit and the overall structure of the SDVA are designed. Furthermore, electromagnetic and thermodynamic simulations are carried out to guarantee the structural design. The frequency shift property of the SDVA is found through dynamic simulations and validated by a frequency shift experiment. Lastly, the vibration absorption capacity of the SDVA is investigated. The results show that the magnetorheological effect of the MRE and the frequency shift of the SDVA are obvious; the SDVA has relatively acceptable vibration absorption capacity.

  19. Free vibration and dynamic response analysis of spinning structures

    Science.gov (United States)

    1986-01-01

    The proposed effort involved development of numerical procedures for efficient solution of free vibration problems of spinning structures. An eigenproblem solution procedure, based on a Lanczos method employing complex arithmetic, was successfully developed. This task involved formulation of the numerical procedure, FORTRAN coding of the algorithm, checking and debugging of software, and implementation of the routine in the STARS program. A graphics package for the E/S PS 300 as well as for the Tektronix terminals was successfully generated and consists of the following special capabilities: (1) a dynamic response plot for the stresses and displacements as functions of time; and (2) a menu driven command module enabling input of data on an interactive basis. Finally, the STARS analysis capability was further improved by implementing the dynamic response analysis package that provides information on nodal deformations and element stresses as a function of time. A number of test cases were run utilizing the currently developed algorithm implemented in the STARS program and such results indicate that the newly generated solution technique is significantly more efficient than other existing similar procedures.

  20. Complex dynamics of memristive circuits: Analytical results and universal slow relaxation

    Science.gov (United States)

    Caravelli, F.; Traversa, F. L.; Di Ventra, M.

    2017-02-01

    Networks with memristive elements (resistors with memory) are being explored for a variety of applications ranging from unconventional computing to models of the brain. However, analytical results that highlight the role of the graph connectivity on the memory dynamics are still few, thus limiting our understanding of these important dynamical systems. In this paper, we derive an exact matrix equation of motion that takes into account all the network constraints of a purely memristive circuit, and we employ it to derive analytical results regarding its relaxation properties. We are able to describe the memory evolution in terms of orthogonal projection operators onto the subspace of fundamental loop space of the underlying circuit. This orthogonal projection explicitly reveals the coupling between the spatial and temporal sectors of the memristive circuits and compactly describes the circuit topology. For the case of disordered graphs, we are able to explain the emergence of a power-law relaxation as a superposition of exponential relaxation times with a broad range of scales using random matrices. This power law is also universal, namely independent of the topology of the underlying graph but dependent only on the density of loops. In the case of circuits subject to alternating voltage instead, we are able to obtain an approximate solution of the dynamics, which is tested against a specific network topology. These results suggest a much richer dynamics of memristive networks than previously considered.

  1. Broad relaxation spectrum and the field theory of glassy dynamics for pinned elastic systems.

    Science.gov (United States)

    Balents, Leon; Le Doussal, Pierre

    2004-06-01

    We study thermally activated, low-temperature equilibrium dynamics of elastic systems pinned by disorder using one loop functional renormalization group (FRG). Through a series of increasingly complete approximations, we investigate how the field theory reveals the glassy nature of the dynamics, in particular divergent barriers and barrier distributions controling the spectrum of relaxation times. First, we naively assume a single relaxation time tau(k) for each wave vector k, leading to analytical expressions for equilibrium dynamical response and correlations. These exhibit two distinct scaling regimes (scaling variables T k(theta) ln t and t/ tau(k), respectively, with T the temperature, theta the energy fluctuation exponent, and tau(k) approximately e(c k(-theta) /T) ) and are easily extended to quasiequilibrium and aging regimes. A careful study of the dynamical operators encoding for fluctuations of the relaxation times shows that this first approach is unsatisfactory. A second stage of approximation including these fluctuations, based on a truncation of the dynamical effective action to a random friction model, yields a size (L) dependent log-normal distribution of relaxation times (effective barriers centered around Ltheta and of fluctuations approximately L(theta/2) ) and some procedure to estimate dynamical scaling functions. Finally, we study the full structure of the running dynamical effective action within the field theory. We find that relaxation time distributions are nontrivial (broad but not log normal) and encoded in a closed hierarchy of FRG equations divided into levels p=0,1, em leader, corresponding to vertices proportional to the pth power of frequency omega(p). We show how each level p can be solved independently of higher ones, the lowest one (p=0) comprising the statics. A thermal boundary layer ansatz (TBLA) appears as a consistent solution. It extends the one discovered in the statics which was shown to embody droplet thermal

  2. Field theory of bicritical and tetracritical points. III. Relaxational dynamics including conservation of magnetization (model C).

    Science.gov (United States)

    Folk, R; Holovatch, Yu; Moser, G

    2009-03-01

    We calculate the relaxational dynamical critical behavior of systems of O(n_{ parallel}) plus sign in circleO(n_{ perpendicular}) symmetry including conservation of magnetization by renormalization group theory within the minimal subtraction scheme in two-loop order. Within the stability region of the Heisenberg fixed point and the biconical fixed point, strong dynamical scaling holds, with the asymptotic dynamical critical exponent z=2varphinu-1 , where varphi is the crossover exponent and nu the exponent of the correlation length. The critical dynamics at n_{ parallel}=1 and n_{ perpendicular}=2 is governed by a small dynamical transient exponent leading to nonuniversal nonasymptotic dynamical behavior. This may be seen, e.g., in the temperature dependence of the magnetic transport coefficients.

  3. Vibrational Dynamics of a Si(111)7x7: An O(N) Non-orthogonal Tight-Binding Molecular Dynamics Study

    Science.gov (United States)

    Liu, Lei; Wu, Shi-Yu; Jayanthi, C. S.

    2001-03-01

    The relaxed structure of a Si(111)7x7, as determined by the O(N) Non-orthogonal tight-binding molecular dynamics^1, is used to compute the real-space force-constant matrix of a slab of 12 layers with atoms in the bottom 4 layers held at the fixed bulk positions. A detailed real-space analysis of the vibrational modes are carried out by not only calculating total density of states (TDOS), but also the on-site DOS and the DOS projected onto a bond, where the TDOS is calculated using a convergence procedure as outlined in^2 in the framework of the real-space Green's function. Such an analysis of surface vibrational modes can shed light on the electronic origin of the vibrational modes. In our tight-binding calculations, we not only find Rayleigh modes but other low to intermediate frequency modes, which were not reported by a previous ab-initio molecular dynamics calculations performed on a pico-second time scale^3. ^1C.S. Jayanthi, S.Y. Wu, et. al., PRB 57, 3799 (1998). ^2S.Y. Wu, J. Cocks, and C.S. Jayanthi, Phys. Rev. B 49,7957 (1994) ^3I Stich, K. Terakura, and B.E. Larson, Phys. Rev. Lett. 74, 4491 (1995)

  4. Near-field infrared vibrational dynamics and tip-enhanced decoherence.

    Science.gov (United States)

    Xu, Xiaoji G; Raschke, Markus B

    2013-04-10

    Ultrafast infrared spectroscopy can reveal the dynamics of vibrational excitations in matter. In its conventional far-field implementation, however, it provides only limited insight into nanoscale sample volumes due to insufficient spatial resolution and sensitivity. Here, we combine scattering-scanning near-field optical microscopy (s-SNOM) with femtosecond infrared vibrational spectroscopy to characterize the coherent vibrational dynamics of a nanoscopic ensemble of C-F vibrational oscillators of polytetrafluoroethylene (PTFE). The near-field mode transfer between the induced vibrational molecular coherence and the metallic scanning probe tip gives rise to a tip-mediated radiative IR emission of the vibrational free-induction decay (FID). By increasing the tip–sample coupling, we can enhance the vibrational dephasing of the induced coherent vibrational polarization and associated IR emission, with dephasing times up to T2(NF) is approximately equal to 370 fs in competition against the intrinsic far-field lifetime of T2(FF) is approximately equal to 680 fs as dominated by nonradiative damping. Near-field antenna-coupling thus provides for a new way to modify vibrational decoherence. This approach of ultrafast s-SNOM enables the investigation of spatiotemporal dynamics and correlations with nanometer spatial and femtosecond temporal resolution.

  5. Strongly correlated bosons on optical superlattices: Dynamics and relaxation in the superfluid and insulating regimes

    Science.gov (United States)

    Rigol, Marcos; Olshanii, Maxim; Muramatsu, Alejandro

    2007-03-01

    We study the nonequilibrium dynamics of hard-core bosons (HCB's) on one-dimensional lattices. The dynamics is analyzed after a sudden switch-on or switch-off of a superlattice potential, which can bring the system into insulating or superfluid phases, respectively. A collapse and revival of the zero-momentum peak can be seen in the first case. We study in detail the relaxation of these integrable systems towards equilibrium. We show that after relaxation time averages of physical observables, like the momentum distribution function, can be predicted by means of a generalization of the Gibbs distribution. [M. Rigol, A. Muramatsu, and M. Olshanii, Phys. Rev. A 74, 053616 (2006).

  6. Improved dynamical scaling analysis using the kernel method for nonequilibrium relaxation.

    Science.gov (United States)

    Echinaka, Yuki; Ozeki, Yukiyasu

    2016-10-01

    The dynamical scaling analysis for the Kosterlitz-Thouless transition in the nonequilibrium relaxation method is improved by the use of Bayesian statistics and the kernel method. This allows data to be fitted to a scaling function without using any parametric model function, which makes the results more reliable and reproducible and enables automatic and faster parameter estimation. Applying this method, the bootstrap method is introduced and a numerical discrimination for the transition type is proposed.

  7. Low Parametric Sensitivity Realizations with relaxed L2-dynamic-range-scaling constraints

    OpenAIRE

    Hilaire, Thibault

    2009-01-01

    This paper presents a new dynamic-range scaling for the implementation of filters/controllers in state-space form. Relaxing the classical L2-scaling constraints by specific fixed-point considerations allows for a higher degree of freedom for the optimal L2-parametric sensitivity problem. However, overflows in the implementation are still prevented. The underlying constrained problem is converted into an unconstrained problem for which a solution can be provided. This leads to realizations whi...

  8. 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…

  9. Dynamics and description after relaxation of disordered quantum systems after a sudden quench

    Science.gov (United States)

    Khatami, Ehsan

    2013-03-01

    After a sudden quench, the dynamics and thermalization of isolated quantum systems are topics that have generated increasing attention in recent years. This is in part motivated be the desire of gaining a deeper understanding of how statistical behavior emerges out of the unitary evolution in isolated quantum systems and in part by novel experiments with ultracold gases. Several studies have found that while unitary dynamics in generic systems lead to thermal behavior of observables after relaxation, the same is not true for integrable systems. The latter need to be described using generalized ensembles, which take into account the existence of relevant sets of conserved quantities. In this talk, we discuss how delocalization-to-localization transitions in integrable and non-integrable disordered quantum systems change the picture above. We find that the relaxation dynamics, whenever relaxation takes place, is close to power law in those systems. In addition, statistical mechanics descriptions break down in the localized regimes. We discuss how this relates to the failure of eigenstate thermalization in the presence of localization.

  10. Resonances in field-cycling NMR on molecular crystals. (reversible) Spin dynamics or (irreversible) relaxation?; Resonanzen in Field-Cycling-NMR an Molekuelkristallen. (reversible) Spindynamik oder (irreversible) Relaxation?

    Energy Technology Data Exchange (ETDEWEB)

    Tacke, Christian

    2015-07-01

    Multi spin systems with spin 1/2 nuclei and dipolar coupled quadrupolar nuclei can show so called ''quadrupolar dips''. There are two main reasons for this behavior: polarization transfer and relaxation. They look quite alike and without additional research cannot be differentiated easily in most cases. These two phenomena have quite different physical and theoretical backgrounds. For no or very slow dynamics, polarization transfer will take place, which is energy conserving inside the spin system. This effect can entirely be described using quantum mechanics on the spin system. Detailed knowledge about the crystallography is needed, because this affects the relevant hamiltonians directly. For systems with fast enough dynamics, relaxation takes over, and the energy flows from the spin system to the lattice; thus a more complex theoretical description is needed. This description has to include a dynamic model, usually in the form of a spectral density function. Both models should include detailed modelling of the complete spin system. A software library was developed to be able to model complex spin systems. It allows to simulate polarization transfer or relaxation effects. NMR measurements were performed on the protonic conductor K{sub 3}H(SO{sub 4}){sub 2}. A single crystal shows sharp quadrupolar dips at room temperature. Dynamics could be excluded using relaxation measurements and literature values. Thus, a polarization transfer analysis was used to describe those dips with good agreement. As a second system, imidazolium based molecular crystals were analyzed. The quadrupolar dips were expected to be caused by polarization transfer; this was carefully analyzed and found not to be true. A relaxation based analysis shows good agreement with the measured data in the high temperature area. It leverages a two step spectral density function, which indicates two distinct dynamic processes happening in this system.

  11. Dynamic study of interaction between beta-cyclodextrin and aspirin by the ultrasonic relaxation method.

    Science.gov (United States)

    Fukahori, Takanori; Kondo, Minako; Nishikawa, Sadakatsu

    2006-03-09

    A single ultrasonic relaxational phenomenon was observed in aqueous solutions containing both beta-cyclodextrin (beta-CD) as host and nonionized or ionized acetylsalicylic acid (aspirin) as guest. The observed relaxation was responsible for a dynamic complexation reaction between beta-CD and aspirin molecules, concomitant with a volume change during the reaction. The kinetic and equilibrium constants for the complexation in the acid (nonionized) form of the aspirin system were derived from the guest concentration dependence of the relaxation frequency. The equilibrium constant for the carboxylate (ionized) form of aspirin was determined from the concentration dependence of a maximum absorption per wavelength, and the rate constants were calculated by using the determined equilibrium constant and the observed relaxation frequencies, which remained nearly almost constant over the concentration range studied. The results showed that the effect of charge on the aspirin molecule was reflected only in the dissociation process from the beta-CD cavity, while no remarkable change was seen in the association process whose rate was diffusion controlled. The results could be explained on the basis of the difference of the hydrophobic moieties in the two guests that were included in the host cavity. The results of the standard volume change for the complexation reaction were closely related to the number of expelled water molecules originally located in the beta-CD cavity and the volume of the aspirin molecule incorporated into the beta-CD cavity.

  12. Selective optical switching of interface-coupled relaxation dynamics in carbon nanotube-Si heterojunctions

    KAUST Repository

    Ponzoni, Stefano

    2014-10-16

    By properly tuning the photon energy of a femtosecond laser pump, we disentangle, in carbon nanotube-Si (CNT/Si) heterojunctions, the fast relaxation dynamics occurring in CNT from the slow repopulation dynamics due to hole charge transfer at the junction. In this way we are able to track the transfer of the photogenerated holes from the Si depletion layer to the CNT layer, under the action of the built-in heterojunction potential. This also clarifies that CNT play an active role in the junction and do not act only as channels for charge collection and transport.

  13. 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.

  14. The coupling of lattice vibrations to spin dynamics and electronic properties of paramagnetic Fe and CrN revealed by first-principles methods

    Science.gov (United States)

    Alling, BjöRn

    We report the impact of lattice vibrations on magnetic and electronic properties of paramagnetic bcc and fcc iron employing the disordered local moments molecular dynamics (DLM-MD). Vibrations strongly affect the distribution of local magnetic moments and the electronic density of states in the paramagnetic regime. When the coupling between vibrations and magnetism is taken into account at the γ- δ transition temperature (1662 K), the lattice distortions cause very similar mean magnetic moments and total electronic density of states of both bcc and fcc structures. Consequently, our simulations suggest that at the γ- δ transition temperature, electronic and magnetic contributions to the Gibbs free energy are extremely similar in bcc and fcc Fe. In the next step, going beyond the approximation of magnetism as an adiabatically fast degree of freedom, we study paramagnetic CrN using a combination of atomistic spin dynamics and ab-initio molecular dynamics. We demonstrate how the relaxation time scales of the transverse spin dynamics and atomic vibrations are rather similar and study the impact of their explicit coupling on properties such as pair-correlation functions, potential energies, and trajectories.

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

    Science.gov (United States)

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

    2017-10-01

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

  16. Molecular Dynamics Simulation of Electron-Ion Temperature Relaxation in Dense Hydrogen: Electronic Quantum Effects

    Science.gov (United States)

    Ma, Qian; Dai, Jiayu; Zhao, Zengxiu

    2016-10-01

    The electron-ion temperature relaxation is an important non-equilibrium process in the generation of dense plasmas, particularly in Inertial Confinement Fusion. Classical molecular dynamics considers electrons as point charges, ignoring important quantum processes. We use an Electron Force Field (EFF) method to study the temperature relaxation processes, considering the nuclei as semi-classical point charges and assume electrons as Gaussian wave packets which includes the influences of the size and the radial motion of electrons. At the same time, a Pauli potential is used to describe the electronic exchange effect. At this stage, quantum effects such as exchange, tunneling can be included in this model. We compare the results from EFF and classical molecular dynamics, and find that the relaxation time is much longer with including quantum effects, which can be explained directly by the deference of collision cross sections between quantum particles and classical particles. Further, the final thermal temperature of electron and ion is different compared with classical results that the electron quantum effects cannot be neglected.

  17. Viscosity, relaxation time, and dynamics within a model asphalt of larger molecules

    Energy Technology Data Exchange (ETDEWEB)

    Li, Derek D.; Greenfield, Michael L., E-mail: greenfield@egr.uri.edu [Department of Chemical Engineering, University of Rhode Island, Kingston, Rhode Island 02881 (United States)

    2014-01-21

    The dynamics properties of a new “next generation” model asphalt system that represents SHRP AAA-1 asphalt using larger molecules than past models is studied using molecular simulation. The system contains 72 molecules distributed over 12 molecule types that range from nonpolar branched alkanes to polar resins and asphaltenes. Molecular weights range from 290 to 890 g/mol. All-atom molecular dynamics simulations conducted at six temperatures from 298.15 to 533.15 K provide a wealth of correlation data. The modified Kohlrausch-Williams-Watts equation was regressed to reorientation time correlation functions and extrapolated to calculate average rotational relaxation times for individual molecules. The rotational relaxation rate of molecules decreased significantly with increasing size and decreasing temperature. Translational self-diffusion coefficients followed an Arrhenius dependence. Similar activation energies of ∼42 kJ/mol were found for all 12 molecules in the model system, while diffusion prefactors spanned an order of magnitude. Viscosities calculated directly at 533.15 K and estimated at lower temperatures using the Debye-Stokes-Einstein relationship were consistent with experimental data for asphalts. The product of diffusion coefficient and rotational relaxation time showed only small changes with temperature above 358.15 K, indicating rotation and translation that couple self-consistently with viscosity. At lower temperatures, rotation slowed more than diffusion.

  18. Relaxation dynamics and thermophysical properties of vegetable oils using time-domain reflectometry.

    Science.gov (United States)

    Sonkamble, Anil A; Sonsale, Rahul P; Kanshette, Mahesh S; Kabara, Komal B; Wananje, Kunal H; Kumbharkhane, Ashok C; Sarode, Arvind V

    2017-04-01

    Dielectric relaxation studies of vegetable oils are important for insights into their hydrogen bonding and intermolecular dynamics. The dielectric relaxation and thermo physical properties of triglycerides present in some vegetable oils have been measured over the frequency range of 10 MHz to 7 GHz in the temperature region 25 to 10 °C using a time-domain reflectometry approach. The frequency and temperature dependence of dielectric constants and dielectric loss factors were determined for coconut, peanut, soya bean, sunflower, palm, and olive oils. The dielectric permittivity spectra for each of the studied vegetable oils are explained using the Debye model with their complex dielectric permittivity analyzed using the Havriliak-Negami equation. The dielectric parameters static permittivity (ε 0), high-frequency limiting static permittivity (ε ∞), average relaxation time (τ 0), and thermodynamic parameters such as free energy (∆F τ), enthalpy (∆H τ), and entropy of activation (∆S τ) were also measured. Calculation and analysis of these thermodynamic parameters agrees with the determined dielectric parameters, giving insights into the temperature dependence of the molecular dynamics of these systems.

  19. Backbone dynamics of the natively unfolded pro-peptide of subtilisin by heteronuclear NMR relaxation studies

    Energy Technology Data Exchange (ETDEWEB)

    Buevich, Alexei V. [Rutgers University, Department of Chemistry (United States); Shinde, Ujwal P.; Inouye, Masayori [Robert Wood Johnson Medical School-UMDNJ, Department of Biochemistry (United States); Baum, Jean [Rutgers University, Department of Chemistry (United States)

    2001-07-15

    The dynamics of the natively unfolded form of the pro-peptide of subtilisin (PPS) have been characterized at two different pHs (6.0 and 3.0) by {sup 15}N relaxation experiments. {sup 15}N relaxation data is obtained at multiple field strengths and a detailed comparison of spectral density mapping, the model free approach and the recently proposed Cole-Cole model free (CC-MF) analysis is presented. The CC-MF analysis provides a better fit to the observed magnetic field dependence of {sup 15}N relaxation data of unfolded PPS than conventional model free approaches and shows that fluctuations in R{sub 2} may be accounted for by a distribution of correlation times on the nanosecond timescale. A new parameter {epsilon}derives from the analysis and represents the width of the distribution function and the heterogeneity of the dynamics on the nanosecond timescale at a particular site. Particularly interesting is the observation that {epsilon} is sensitive to pH changes and that PPS samples a wider distribution of nanosecond time scale motions at less acidic pHs than at more acidic pHs. These results suggest that PPS experiences a higher degree of correlated motion at pH 6.0 and that electrostatic interactions may be important for inducing correlated motions on the nanosecond timescale in unfolded PPS.

  20. A molecular dynamics simulations study on the relations between dynamical heterogeneity, structural relaxation, and self-diffusion in viscous liquids.

    Science.gov (United States)

    Henritzi, Patrick; Bormuth, André; Klameth, Felix; Vogel, Michael

    2015-10-28

    We perform molecular dynamics simulations for viscous liquids to study the relations between dynamical heterogeneity, structural (α) relaxation, and self-diffusion. For atomistic models of supercooled water, polymer melts, and an ionic liquid, we characterize the space-time characteristics of dynamical heterogeneity by the degree of deviations from Gaussian displacement statistics (α2), the size of clusters comprising highly mobile particles (S(w)), and the length of strings consisting of cooperatively moving particles (L(w)). Comparison of our findings with previous simulation results for a large variety of viscous liquids, ranging from monoatomic liquids to silica melt, reveals a nearly universal decoupling between the time scales of maximum non-Gaussian parameter (τ(α2)) and the time constant of the α relaxation (τ(α)) upon cooling, explicitly, τ(α2) ∝τ(α)(3/4). Such uniform relation was not observed between the peak times of S(w) or L(w) and τ(α). On the other hand, the temperature-dependent time scale of maximum string length (τ(L)) follows the inverse of the self-diffusion coefficient (D) for various systems at sufficiently low temperatures, i.e., τ(L) ∝ D(-1). These observations are discussed in view of a breakdown of the Stokes-Einstein relation for the studied systems. It is found that the degree of deviation from this relation is correlated with the stretching of the α relaxation.

  1. A First-Principles Molecular Dynamics Study of the Solvation Shell Structure, Vibrational Spectra, Polarity, and Dynamics around a Nitrate Ion in Aqueous Solution.

    Science.gov (United States)

    Yadav, Sushma; Choudhary, Ashu; Chandra, Amalendu

    2017-09-28

    A first-principles molecular dynamics study is presented for the structural, dynamical, vibrational, and dipolar properties of the solvation shell of a nitrate ion in deuterated water. A detailed description of the anisotropic structure of the solvation shell is presented through calculations of various structural distributions in different conical shells around the perpendicular axis of the ion. The nitrate ion-water dimer potential energies are also calculated for many different orientations of water. The average vibrational stretch frequency of OD modes in the solvation shell is found to be higher than that of other OD modes in the bulk, which signifies a weakening of hydrogen bonds in the hydration shell. A splitting of the NO stretch frequencies and an associated fast spectral diffusion of the solute are also observed in the current study. The dynamics of rotation and hydrogen bond relaxation are found to be faster in the hydration shell than that in the bulk water. The residence time of water in the hydration shell is, however, found to be rather long. The nitrate ion is found to have a dipole moment of 0.9 D in water which can be attributed to its fluctuating interactions with the surrounding water.

  2. Histidine side-chain dynamics and protonation monitored by C-13 CPMG NMR relaxation dispersion

    DEFF Research Database (Denmark)

    Hass, M. A. S.; Yilmaz, A.; Christensen, Hans Erik Mølager

    2009-01-01

    the chemical shift titration experiments, and the CPMG derived exchange rates agree with those obtained previously from N-15 backbone relaxation measurements. Compared to measurements of backbone nuclei, C-13(epsilon 1) dispersion provides a more direct method to monitor interchanging protonation states...... or other kinds of conformational changes of histidine side chains or their environment. Advantages and shortcomings of using the C-13(epsilon 1) dispersion experiments in combination with chemical shift titration experiments to obtain information on exchange dynamics of the histidine side chains......The use of C-13 NMR relaxation dispersion experiments to monitor micro-millisecond fluctuations in the protonation states of histidine residues in proteins is investigated. To illustrate the approach, measurements on three specifically C-13 labeled histidine residues in plastocyanin (PCu) from...

  3. The Ehrenfest method with quantum corrections to simulate the relaxation of molecules in solution: equilibrium and dynamics.

    Science.gov (United States)

    Bastida, Adolfo; Cruz, Carlos; Zúñiga, José; Requena, Alberto; Miguel, Beatriz

    2007-01-07

    The use of the Ehrenfest method to simulate the relaxation of molecules in solution is explored. Using the cyanide ion dissolved in water as a test model, the independent trajectory (IT) and the bundle of trajectories (BT) approximations are shown to provide very different results for the time evolution of the vibrational populations of the solute. None of these approximations reproduce the Boltzmann equilibrium vibrational populations accurately. A modification of the Ehrenfest method based on the use of quantum correction factors is thus proposed to solve this problem. The simulations carried out using the modified Ehrenfest method provide IT and BT relaxation times which are closer to each other and which agree quite well with previous hybrid perturbative results.

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

    Science.gov (United States)

    Hazra, Milan K.; Bagchi, Biman

    2017-01-01

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

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

    Science.gov (United States)

    Hazra, Milan K; Bagchi, Biman

    2017-01-14

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

  6. 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

  7. Development of a finite dynamic element for free vibration analysis of two-dimensional structures

    Science.gov (United States)

    Gupta, K. K.

    1978-01-01

    The paper develops an efficient free-vibration analysis procedure of two-dimensional structures. This is achieved by employing a discretization technique based on a recently developed concept of finite dynamic elements, involving higher order dynamic correction terms in the associated stiffness and inertia matrices. A plane rectangular dynamic element is developed in detail. Numerical solution results of free-vibration analysis presented herein clearly indicate that these dynamic elements combined with a suitable quadratic matrix eigenproblem solution technique effect a most economical and efficient solution for such an analysis when compared with the usual finite element method.

  8. Effect of Lanthanide Ions on Dynamic Nuclear Polarization Enhancement and Liquid State T1 Relaxation

    Science.gov (United States)

    Gordon, Jeremy; Fain, Sean B.; Rowland, Ian J

    2012-01-01

    In the dynamic nuclear polarization process, microwave irradiation facilitates exchange of polarization from a radical’s unpaired electron to nuclear spins at cryogenic temperatures, increasing polarization by >10000. Doping samples with Gd3+ ions further increases the achievable solid-state polarization. However, upon dissolution, paramagnetic lanthanide metals can be potent relaxation agents, decreasing liquid-state polarization. Here, the effects of lanthanide metals on the solid and liquid-state magnetic properties of [1-13C]pyruvate are studied. The results show that in addition to gadolinium, holmium not only increases the achievable polarization but also the rate of polarization. Liquid-state relaxation studies found that unlike gadolinium, holmium minimally affects T1. Additionally, results reveal that linear contrast agents dissociate in pyruvic acid, greatly reducing liquid-state T1. While macrocyclic agents do not readily dissociate, they yield lower solid-state polarization. Results indicate that polarization with free lanthanides and subsequent chelation during dissolution produces the highest polarization enhancement while minimizing liquid-state relaxation. PMID:22367680

  9. Dynamics of pistachio oils by proton nuclear magnetic resonance relaxation dispersion.

    Science.gov (United States)

    Conte, Pellegrino; Mineo, Valerio; Bubici, Salvatore; De Pasquale, Claudio; Aboud, Farid; Maccotta, Antonella; Planeta, Diego; Alonzo, Giuseppe

    2011-05-01

    A number of pistachio oils were selected in order to test the efficacy of nuclear magnetic resonance relaxation dispersion (NMRD) technique in the evaluation of differences among oils (1) obtained from seeds subjected to different thermal desiccation processes, (2) retrieved from seeds belonging to the same cultivar grown in different geographical areas and (3) produced by using seed cultivars sampled in the same geographical region. NMRD measures relaxation rate values which are related to the dynamics of the chemical components of complex food systems. Results not only allowed to relate kinematic viscosity to relaxometry parameters but also were successful in the differentiation among the aforementioned oils. In fact, from the one hand, the larger the kinematic viscosity, the faster the rotational motions appeared as compared to the translational ones. On the other hand, relaxation rate curves (NMRD) varied according to the oxidative stresses and chemical composition of each sample. The present study showed for the first time that NMRD is a very promising technique for quick evaluations of pistachio oil quality without the need for time-consuming chemical manipulations.

  10. Two-step relaxation mode analysis with multiple evolution times applied to all-atom molecular dynamics protein simulation

    Science.gov (United States)

    Karasawa, N.; Mitsutake, A.; Takano, H.

    2017-12-01

    Proteins implement their functionalities when folded into specific three-dimensional structures, and their functions are related to the protein structures and dynamics. Previously, we applied a relaxation mode analysis (RMA) method to protein systems; this method approximately estimates the slow relaxation modes and times via simulation and enables investigation of the dynamic properties underlying the protein structural fluctuations. Recently, two-step RMA with multiple evolution times has been proposed and applied to a slightly complex homopolymer system, i.e., a single [n ] polycatenane. This method can be applied to more complex heteropolymer systems, i.e., protein systems, to estimate the relaxation modes and times more accurately. In two-step RMA, we first perform RMA and obtain rough estimates of the relaxation modes and times. Then, we apply RMA with multiple evolution times to a small number of the slowest relaxation modes obtained in the previous calculation. Herein, we apply this method to the results of principal component analysis (PCA). First, PCA is applied to a 2-μ s molecular dynamics simulation of hen egg-white lysozyme in aqueous solution. Then, the two-step RMA method with multiple evolution times is applied to the obtained principal components. The slow relaxation modes and corresponding relaxation times for the principal components are much improved by the second RMA.

  11. Direct Measurement of the Electron Energy Relaxation Dynamics in Metallic Wires

    Science.gov (United States)

    Pinsolle, Edouard; Rousseau, Alexandre; Lupien, Christian; Reulet, Bertrand

    2016-06-01

    We present measurements of the dynamical response of thermal noise to an ac excitation in conductors at low temperature. From the frequency dependence of this response function—the (noise) thermal impedance—in the range 1 kHz-1 GHz we obtain direct determinations of the inelastic relaxation times relevant in metallic wires at low temperature: the electron-phonon scattering time and the diffusion time of electrons along the wires. Combining these results with that of resistivity provides a measurement of heat capacity of samples made of thin film. The simplicity and reliability of this technique makes it very promising for future applications in other systems.

  12. Relaxation and thermalization dynamics in the one-dimensional Bose-Hubbard-model

    Science.gov (United States)

    Heidrich-Meisner, Fabian; Sorg, Stefan; Pollet, Lode; Vidmar, Lev

    2014-05-01

    Motivated by experiments recently carried out with ultracold atomic gases, we study the relaxation and thermalization dynamics of several observables in the one-dimensional Bose-Hubbard-model with integer filling after a global interaction quantum quench. Using exact diagonalization, we analyze the distribution of the diagonal matrix elements and the energy distribution of initial states in the framework of the eigenstate thermalization hypothesis, discussing its applicability in different regimes of U/J. We observe that time-averages of typical observables are well described by standard statistical ensembles. We acknowledge financial support through DFG FOR 801 and 1807.

  13. Nonlinear Dynamical Analysis on Four Semi-Active Dynamic Vibration Absorbers with Time Delay

    Directory of Open Access Journals (Sweden)

    Yongjun Shen

    2013-01-01

    Full Text Available In this paper four semi-active dynamic vibration absorbers (DVAs are analytically studied, where the time delay induced by measurement and execution in control procedure is included in the system. The first-order approximate analytical solutions of the four semi-active DVAs are established by the averaging method, based on the illustrated phase difference of the motion parameters. The comparisons between the analytical and the numerical solutions are carried out, which verify the correctness and satisfactory precision of the approximate analytical solutions. Then the effects of the time delay on the dynamical responses are analyzed, and it is found that the stability conditions for the steady-state responses of the primary systems are all periodic functions of time delay, with the same period as the excitation one. At last the effects of time delay on control performance are discussed.

  14. Time-series analysis of vibrational nuclear wave packet dynamics

    Science.gov (United States)

    Thumm, Uwe; Niederhausen, Thomas; Feuerstein, Bernold

    2008-10-01

    We discuss the extent to which measured time-dependent fragment kinetic energy release (KER) spectra and calculated nuclear probability densities can reveal 1) the transition frequencies between stationary vibrational states, 2) the nodal structure of stationary vibrational states, 3) the ground-state adiabatic electronic potential curve of the molecular ion, and 4) the progression of decoherence induced by random interactions with the environment. We illustrate our discussion with numerical simulations for the time-dependent nuclear motion of vibrational wave packets in the D2^+ molecular ion caused by the ionization of its neutral D2 parent molecule with an intense pump laser pulse. Based on a harmonic time-series analysis, we suggest a general scheme for the full reconstruction, up to an overall phase factor, of the initial wave packets based on measured KER spectra, cf., Phys. Rev. A 77, 063401 (2008).

  15. Localised Muscle Tissue Oxygenation During Dynamic Exercise With Whole Body Vibration

    Science.gov (United States)

    Robbins, Daniel; Elwell, Clare; Jimenez, Alfonso; Goss-Sampson, Mark

    2012-01-01

    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. Key pointsWhole body vibration affects tissue oxygenation of the lateral gastrocnemius.The underlying mechanism could be either increased blood flow or a vasospastic response in the feet.The local metabolic cost of heel

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

    Directory of Open Access Journals (Sweden)

    Chao Fang

    2013-03-01

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

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

    Science.gov (United States)

    Sumner, Isaiah; Iyengar, Srinivasan S

    2007-10-18

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

  18. Analysis of a Mechanical System’s Dynamic Proper-ties by Vibrations Measurements

    Directory of Open Access Journals (Sweden)

    Radu Panaitescu-Liess

    2010-01-01

    Full Text Available This paper aims to present some theoretical notions about the solution of the reverse problem in the dynamic response study of a mechanical system. Thus, by measuring vibration, some dynamic properties of the mechanical system considered can be determined.

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

    Science.gov (United States)

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

    2012-05-01

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

  20. Femtosecond spectroscopy study of the exciton relaxation dynamics in silicon quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Kryschi, Carola; Kuntermann, Volker; Cimpean, Carla [Institut fuer Physikalische Chemie I, FAU, Erlangen (Germany); Haarer, Dietrich [BIMF, Universitaet Bayreuth (Germany)

    2008-07-01

    This contribution is targeted to the development of surface-modified silicon quantum dots (Siqdots) with tailored luminescence properties. The surface modification of Siqdots with sizes between 1 and 5 nm has been successfully achieved via two different synthesis routes, first, by controlled oxidation followed from silanization and second, by thermal hydrosilylation with chromophores. The luminescence properties of ethanolic Siqdots dispersions were characterized using stationary and time-resolved luminescence spectroscopy techniques, whereas the ultrashort exciton relaxation dynamics were examined using femtosecond transient absorption spectroscopy. Silanized Siqdots were observed to exhibit two species of photoluminescence (PL): the blue emission at 380 nm is assigned to localized surface states, whereas radiative recombination of quantum confined excitons gives rise to a broad PL band around 800 nm. Whereas the latter is ascribed to Siqdots with sizes larger than 3 nm, for Siqdots smaller than 1.5 nm exciton relaxation dynamics is understood to occur predominantly by trapping due to lower-lying surface states which may radiatively decay. Siqdots terminated with suited chromophores were observed to exhibit only one PL band in the visible that is ascribed to exciton states involving resonant couplings to the conjugated electron system of the chromophores.

  1. Active site dynamics in NADH oxidase from Thermus thermophilus studied by NMR spin relaxation

    Energy Technology Data Exchange (ETDEWEB)

    Miletti, Teresa; Farber, Patrick J.; Mittermaier, Anthony, E-mail: anthony.mittermaier@mcgill.ca [McGill University, Department of Chemistry (Canada)

    2011-09-15

    We have characterized the backbone dynamics of NADH oxidase from Thermus thermophilus (NOX) using a recently-developed suite of NMR experiments designed to isolate exchange broadening, together with {sup 15}N R{sub 1}, R{sub 1{rho}}, and {l_brace}{sup 1}H{r_brace}-{sup 15}N steady-state NOE relaxation measurements performed at 11.7 and 18.8 T. NOX is a 54 kDa homodimeric enzyme that belongs to a family of structurally homologous flavin reductases and nitroreductases with many potential biotechnology applications. Prior studies have suggested that flexibility is involved in the catalytic mechanism of the enzyme. The active site residue W47 was previously identified as being particularly important, as its level of solvent exposure correlates with enzyme activity, and it was observed to undergo 'gating' motions in computer simulations. The NMR data are consistent with these findings. Signals from W47 are dynamically broadened beyond detection and several other residues in the active site have significant R{sub ex} contributions to transverse relaxation rates. In addition, the backbone of S193, whose side chain hydroxyl proton hydrogen bonds directly with the FMN cofactor, exhibits extensive mobility on the ns-ps timescale. We hypothesize that these motions may facilitate structural rearrangements of the active site that allow NOX to accept both FMN and FAD as cofactors.

  2. Estimating the contribution of Brownian and Néel relaxation in a magnetic fluid through dynamic magnetic susceptibility measurements

    Energy Technology Data Exchange (ETDEWEB)

    Maldonado-Camargo, L. [Department of Chemical Engineering, University of Florida, Gainesville, FL 32611 (United States); Torres-Díaz, I. [J. Crayton Pruitt Family Department of Biomedical Engineering, University of Florida, Gainesville, FL 32611 (United States); Chiu-Lam, A. [Department of Chemical Engineering, University of Florida, Gainesville, FL 32611 (United States); Hernández, M. [J. Crayton Pruitt Family Department of Biomedical Engineering, University of Florida, Gainesville, FL 32611 (United States); Rinaldi, C., E-mail: carlos.rinaldi@bme.ufl.edu [Department of Chemical Engineering, University of Florida, Gainesville, FL 32611 (United States); J. Crayton Pruitt Family Department of Biomedical Engineering, University of Florida, Gainesville, FL 32611 (United States)

    2016-08-15

    We demonstrate how dynamic magnetic susceptibility measurements (DMS) can be used to estimate the relative contributions of Brownian and Néel relaxation to the dynamic magnetic response of a magnetic fluid, a suspension of magnetic nanoparticles. The method applies to suspensions with particles that respond through Brownian or Néel relaxation and for which the characteristic Brownian and Néel relaxation times are widely separated. First, we illustrate this using magnetic fluids consisting of mixtures of particles that relax solely by the Brownian or Néel mechanisms. Then, it is shown how the same approach can be applied to estimate the relative contributions of Brownian and Néel relaxation in a suspension consisting of particles obtained from a single synthesis and whose size distribution straddles the transition from Néel to Brownian relaxation. - Highlights: • Method to estimate the contributions of the relaxation mechanism to the magnetic response. • Method applies to cases where the Brownian and Néel peaks do not overlap. • The method applies for ferrofluids prepared with as–synthesized particles.

  3. Market reaction to a bid-ask spread change: A power-law relaxation dynamics

    Science.gov (United States)

    Ponzi, Adam; Lillo, Fabrizio; Mantegna, Rosario N.

    2009-07-01

    We study the relaxation dynamics of the bid-ask spread and of the midprice after a sudden variation of the spread in a double auction financial market. We find that the spread decays as a power law to its normal value. We measure the price reversion dynamics and the permanent impact, i.e., the long-time effect on price, of a generic event altering the spread and we find an approximately linear relation between immediate and permanent impact. We hypothesize that the power-law decay of the spread is a consequence of the strategic limit order placement of liquidity providers. We support this hypothesis by investigating several quantities, such as order placement rates and distribution of prices and times of submitted orders, which affect the decay of the spread.

  4. Structural and dynamic studies of two antigenic loops from haemagglutinin: a relaxation matrix approach.

    Science.gov (United States)

    Kieffer, B; Koehl, P; Plaue, S; Lefèvre, J F

    1993-01-01

    We have investigated the dynamics and structural behaviour of two antigenic peptides using 1H NMR. The two cyclic peptides mimic the antigenic site A of influenza haemagglutinin protein; they only differ in the way they were cyclized and in the size of their respective linkers. Homonuclear relaxation parameters extracted from a complete NOE matrix were interpreted in terms of local dynamics. A set of distance constraints was deduced from these parameters which allowed 3D models to be constructed using distance geometry. NOE back-calculation was used to check the validity of the final models. Strong variations of internal motion amplitude have been found in both peptides along their backbone. Motions with high amplitudes have been localized in the Gly-Pro-Gly sequence which forms a beta-turn in both structures.

  5. Stress relaxation measurements of meta-dynamic and static recrystallization of alloy 80A

    Energy Technology Data Exchange (ETDEWEB)

    Kleber, S.; Sommitsch, C. [Boehler Edelstahl GmbH Kapfenberg (Australia)

    2004-07-01

    The stress relaxation method has been applied to the nickel-based alloy 80A to predict meta-dynamic (MDRX) and static recrystallization (SRX) kinetics. Compression tests were performed on a Gleeble 3800 system atr different temperatures (950-1200 C). The strain rate was varied in the case of MDRX and the pre-strain in the case of SRX. To investigate MDRX, the prestrain was set to twice the peak strain in order to reach steady state before holding. To focus on the interaction of MDRX and SRX, the pre-strain was set to the peak strain, where dynamic recrystallization (DRX) starts but does not yet reach steady state. Avrami type equations for the prediction of both the MDRX and SRX were adapted to feed a semi-empirical grain structure model. (orig.)

  6. Relaxation of H2O from its |04>- vibrational state in collisions with H2O, Ar, H2, N2, and O2

    Science.gov (United States)

    Barnes, Peter W.; Sims, Ian R.; Smith, Ian W. M.

    2004-03-01

    We report rate coefficients at 293 K for the collisional relaxation of H2O molecules from the highly excited |04>± vibrational states in collisions with H2O, Ar, H2, N2, and O2. In our experiments, the |04>- state is populated by direct absorption of radiation from a pulsed dye laser tuned to ˜719 nm. Evolution of the population in the (|04>±) levels is observed using the combination of a frequency-quadrupled Nd:YAG laser, which selectively photolyses H2O(|04>±), and a frequency-doubled dye laser, which observes the OH(v=0) produced by photodissociation via laser-induced fluorescence. The delay between the pulse from the pump laser and those from the photolysis and probe lasers was systematically varied to generate kinetic decays. The rate coefficients for relaxation of H2O(|04>±) obtained from these experiments, in units of cm3 molecule-1 s-1, are: k(H2O)=(4.1±1.2)×10-10, k(Ar)=(4.9±1.1)×10-12, k(H2)=(6.8±1.1)×10-12, k(N2)=(7.7±1.5)×10-12, k(O2)=(6.7±1.4)×10-12. The implications of these results for our previous reports of rate constants for the removal of H2O molecules in selected vibrational states by collisions with H atoms (P. W. Barnes et al., Faraday Discuss. Chem. Soc. 113, 167 (1999) and P. W. Barnes et al., J. Chem. Phys. 115, 4586 (2001).) are fully discussed.

  7. Power-law and logarithmic relaxations of hydrated proteins: a molecular dynamics simulations study.

    Science.gov (United States)

    Kämpf, K; Klameth, F; Vogel, M

    2012-11-28

    We use molecular dynamics simulations to study anomalous internal protein dynamics observed for the backbone atoms of hydrated elastin and hydrated myoglobin in the picoseconds and nanoseconds regimes. The anomalous dynamics manifests itself in a sublinear increase of the atomic mean square displacements and in a power-law or logarithmic-like decay of correlation functions. We find that several, but not all, observations can be described in the frameworks of rugged potential-energy landscape and fractional Fokker-Planck approaches, in particular, a fractional Ornstein-Uhlenbeck process. Furthermore, mode-coupling theory allows us to rationalize findings at ambient temperatures, but there are deviations between theoretical predictions and simulation results related to the anomalous dynamics at cryogenic temperatures. We argue that the observations are consistent with a scenario where a broad β-relaxation peak shifts through the picoseconds and nanoseconds regimes when cooling from 300 to 200 K, say. Inspection of trajectories of consecutive nitrogen atoms along the protein backbone reveals that correlated forward-backward jumps, which exhibit a substantial degree of cooperativity, are a key feature of the anomalous dynamics.

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

    Science.gov (United States)

    Luo, Junhui; Miao, Linchang

    2016-01-01

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

  9. The relationship study between texture vibrating plate dynamic wettability and elastic wave scattering

    Science.gov (United States)

    Xu, Jing; Li, Bin; Zhou, Chuanping; Xiao, Jing; Ni, Jing

    2017-07-01

    An experimental investigation of wetting behavior of liquid droplet on texture vibrating substrate and the theoretical calculations of elastic wave scattering with two holes which based on the elastodynamics, employing complex functions are investigated to study the relationship between texture vibrating plate dynamic wettability and elastic wave scattering. Experimental results show the dynamic behavior of droplet was unstable. In 0 to π/2 cycle, droplet appeared the waveform with front steep and rear gentle along the flow direction. In π/2 to π cycle, droplet appeared slightly periodic oscillation and accompanied by a certain ripple. Based on the dynamic wetting phenomenon in a single cycle, the influence of elastic wave scattering on wetting property are analyzed. Analysis has shown that the stress concentration is caused by complex elastic wave scattering. The more concentrated the stress, the more concentrated the elastic wave energy. Compared with the single hole, the variations of dynamic stress concentration factors for two holes are complex due to the influence of interaction between two holes. Droplet emerge movement is response to the local vibration. The vibration spread in elastic plate at a time of strain, this elastic force cause droplet displacement and vibration, and accompanied with energy transfer.

  10. Spin relaxation studies of Li+ion dynamics in polymer gel electrolytes.

    Science.gov (United States)

    Brinkkötter, M; Gouverneur, M; Sebastião, P J; Vaca Chávez, F; Schönhoff, M

    2017-03-08

    Two ternary polymer gel electrolyte systems are compared, containing either polyethylene oxide (PEO) or the poly-ionic liquid poly(diallyldimethylammonium) bis(trifluoromethyl sulfonyl)imide (PDADMA-TFSI). Both gel types are based on the ionic liquid 1-butyl-1-methylpyrrolidinium bis(trifluoromethyl sulfonyl)imide (P 14 TFSI) and LiTFSI. We study the influence of the polymers on the local lithium ion dynamics at different polymer concentrations using 7 Li spin-lattice relaxation data in dependence on frequency and temperature. In all cases the relaxation rates are well described by the Cole-Davidson motional model with Arrhenius dependence of the correlation time and a temperature dependent quadrupole coupling constant. For both polymers the correlation times are found to increase with polymer concentration. The activation energy of local motions slightly increases with increasing PEO concentration, and slightly decreases with increasing PDADMA-TFSI concentration. Thus the local Li + motion is reduced by the presence of either polymer; however, the reduction is less effective in the PDADMA + samples. We thus conclude that mechanical stabilization of a liquid electrolyte by a polymer can be achieved at a lower decrease of Li + motion when a cationic polymer is used instead of PEO.

  11. Design and validation of magnetic particle spectrometer for characterization of magnetic nanoparticle relaxation dynamics

    Science.gov (United States)

    Garraud, Nicolas; Dhavalikar, Rohan; Maldonado-Camargo, Lorena; Arnold, David P.; Rinaldi, Carlos

    2017-05-01

    The design and validation of a magnetic particle spectrometer (MPS) system used to study the linear and nonlinear behavior of magnetic nanoparticle suspensions is presented. The MPS characterizes the suspension dynamic response, both due to relaxation and saturation effects, which depends on the magnetic particles and their environment. The system applies sinusoidal excitation magnetic fields varying in amplitude and frequency and can be configured for linear measurements (1 mT at up to 120 kHz) and nonlinear measurements (50 mT at up to 24 kHz). Time-resolved data acquisition at up to 4 MS/s combined with hardware and software-based signal processing allows for wide-band measurements up to 50 harmonics in nonlinear mode. By cross-calibrating the instrument with a known sample, the instantaneous sample magnetization can be quantitatively reconstructed. Validation of the two MPS modes are performed for iron oxide and cobalt ferrite suspensions, exhibiting Néel and Brownian relaxation, respectively.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2016-12-20

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

  13. 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...... characteristics of the bridge at low levels of vibration and to compare these with those measured during the strong motion events. In this paper, a description of the recorded strong motion events is presented first, then the ambient vibration tests are described and the results are compared with those obtained...

  14. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    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.

  16. Electronic Bottleneck and Coherent Vibrational Effect on Relaxation Dynamics of Photoexcited Ions in Crystals

    National Research Council Canada - National Science Library

    Alfano, R. R

    2000-01-01

    .... The nonequilibrium population of a local mode of 765 cm(sup -1) in Cr(sup 4+):Mg2SiO4 was found to build up during the transition through an electronic bottleneck and decay by interaction with a restricted number of phonon modes...

  17. Relation between structure of blocked clusters and relaxation dynamics in kinetically constrained models.

    Science.gov (United States)

    Teomy, Eial; Shokef, Yair

    2015-09-01

    We investigate the relation between the cooperative length and relaxation time, represented, respectively, by the culling time and the persistence time, in the Fredrickson-Andersen, Kob-Andersen, and spiral kinetically constrained models. By mapping the dynamics to diffusion of defects, we find a relation between the persistence time, τ_{p}, which is the time until a particle moves for the first time, and the culling time, τ_{c}, which is the minimal number of particles that need to move before a specific particle can move, τ_{p}=τ_{c}^{γ}, where γ is model- and dimension-dependent. We also show that the persistence function in the Kob-Andersen and Fredrickson-Andersen models decays subexponentially in time, P(t)=exp[-(t/τ)^{β}], but unlike previous works, we find that the exponent β appears to decay to 0 as the particle density approaches 1.

  18. Subsecond pore-scale displacement processes and relaxation dynamics in multiphase flow.

    Science.gov (United States)

    Armstrong, Ryan T; Ott, Holger; Georgiadis, Apostolos; Rücker, Maja; Schwing, Alex; Berg, Steffen

    2014-12-01

    With recent advances at X-ray microcomputed tomography (μCT) synchrotron beam lines, it is now possible to study pore-scale flow in porous rock under dynamic flow conditions. The collection of four-dimensional data allows for the direct 3-D visualization of fluid-fluid displacement in porous rock as a function of time. However, even state-of-the-art fast-μCT scans require between one and a few seconds to complete and the much faster fluid movement occurring during that time interval is manifested as imaging artifacts in the reconstructed 3-D volume. We present an approach to analyze the 2-D radiograph data collected during fast-μCT to study the pore-scale displacement dynamics on the time scale of 40 ms which is near the intrinsic time scale of individual Haines jumps. We present a methodology to identify the time intervals at which pore-scale displacement events in the observed field of view occur and hence, how reconstruction intervals can be chosen to avoid fluid-movement-induced reconstruction artifacts. We further quantify the size, order, frequency, and location of fluid-fluid displacement at the millisecond time scale. We observe that after a displacement event, the pore-scale fluid distribution relaxes to (quasi-) equilibrium in cascades of pore-scale fluid rearrangements with an average relaxation time for the whole cascade between 0.5 and 2.0 s. These findings help to identify the flow regimes and intrinsic time and length scales relevant to fractional flow. While the focus of the work is in the context of multiphase flow, the approach could be applied to many different μCT applications where morphological changes occur at a time scale less than that required for collecting a μCT scan.

  19. Dynamically Tuned Blade Pitch Links for Vibration Reduction

    Science.gov (United States)

    Milgram, Judah; Chopra, Inderjit; Kottapalli, Sesi

    1994-01-01

    A passive vibration reduction device in which the conventional main rotor blade pitch link is replaced by a spring/damper element is investigated using a comprehensive rotorcraft analysis code. A case study is conducted for a modern articulated helicopter main rotor. Correlation of vibratory pitch link loads with wind tunnel test data is satisfactory for lower harmonics. Inclusion of unsteady aerodynamics had little effect on the correlation. In the absence of pushrod damping, reduction in pushrod stiffness from the baseline value had an adverse effect on vibratory hub loads in forward flight. However, pushrod damping in combination with reduced pushrod stiffness resulted in modest improvements in fixed and rotating system hub loads.

  20. Superdomain dynamics in ferroelectric-ferroelastic films: Switching, jamming, and relaxation

    Science.gov (United States)

    Scott, J. F.; Hershkovitz, A.; Ivry, Y.; Lu, H.; Gruverman, A.; Gregg, J. M.

    2017-12-01

    Recent experimental work shows that ferroelectric switching can occur in large jumps in which ferroelastic superdomains switch together, rather than having the numerous smaller ferroelectric domains switch within them. In this sense, the superdomains play a role analogous to that of Abrikosov vortices in thin superconducting films under the Kosterlitz-Thouless framework, which control the dynamics more than individual Cooper pairs within them do. Here, we examine the dynamics of ferroelastic superdomains in ferroelastic ferroelectrics and their role in switching devices such as memories. Jamming of ferroelectric domains in thin films has revealed an unexpected time dependence of t-1/4 at long times (hours), but it is difficult to discriminate between power-law and exponential relaxation. Other aspects of this work, including spatial period doubling of domains, led to a description of ferroelastic domains as nonlinear processes in a viscoelastic medium, which produce folding and metastable kinetically limited states. This ¼ exponent is a surprising agreement with the well-known value of ¼ for coarsening dynamics in viscoelastic media. We try to establish a link between these two processes, hitherto considered unrelated, and with superdomains and domain bundles. We note also that high-Tc superconductors share many of the ferroelastic domain properties discussed here and that several new solar cell materials and metal-insulator transition systems are ferroelastic.

  1. Dynamic relaxation in algebraic reconstruction technique (ART) for breast tomosynthesis imaging.

    Science.gov (United States)

    Oliveira, N; Mota, A M; Matela, N; Janeiro, L; Almeida, P

    2016-08-01

    A major challenge in Digital Breast Tomosynthesis (DBT) is handling image noise since the 3D reconstructed images are obtained from low dose projections and limited angular range. The use of the iterative reconstruction algorithm Algebraic Reconstruction Technique (ART) in clinical context depends on two key factors: the number of iterations needed (time consuming) and the image noise after iterations. Both factors depend highly on a relaxation coefficient (λ), which may give rise to slow or noisy reconstructions, when a single λ value is considered for the entire iterative process. The aim of this work is to present a new implementation for the ART that takes into account a dynamic mode to calculate λ in DBT image reconstruction. A set of initial reconstructions of real phantom data was done using constant λ values. The results were used to choose, for each iteration, the suitable λ value, taking into account the image noise level and the convergence speed. A methodology to optimize λ automatically during the image reconstruction was proposed. Results showed we can dynamically choose λ values in such a way that the time needed to reconstruct the images can be significantly reduced (up to 70%) while achieving similar image quality. These results were confirmed with one clinical dataset. With simple methodology we were able to dynamically choose λ in DBT image reconstruction with ART, allowing a shorter image reconstruction time without increasing image noise. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  2. Disentangling distribution effects and nature of the dynamics in relaxation measurements: the RMR method

    Energy Technology Data Exchange (ETDEWEB)

    Sappey, R. E-mail: sappey@physics.ucsd.edu; Vincent, E.; Ocio, M.; Hammann, J

    2000-11-01

    We discuss here the nature of the low-temperature magnetic relaxation in samples of magnetic nanoparticles. In addition to usual magnetic viscosity measurement, we have used the residual memory ratio (RMR) method. This procedure enables us to overcome the uncertainties usually associated with the energy barrier distribution, thus giving a more detailed insight on the nature of the observed dynamics. A custom-made apparatus coupling dilution refrigeration and SQUID magnetometry allowed measurements of very diluted samples at temperatures ranging between 60 mK and 7 K. Two types of particles have been studied: {gamma}-Fe{sub 2}O{sub 3} of moderate anisotropy, and CoFe{sub 2}O{sub 4} of higher anisotropy where quantum effects are more likely to occur. In both cases, the data cannot simply be interpreted in terms of mere thermally activated dynamics of independent particles. The deviation from thermal activation seems to go opposite of what is expected from the possible effect of particle interactions. We therefore believe that it suggests the occurrence of quantum dynamics at very low temperatures.

  3. 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.

  4. On the Vibration of Single-Walled Carbon Nanocones: Molecular Mechanics Approach versus Molecular Dynamics Simulations

    Directory of Open Access Journals (Sweden)

    R. Ansari

    2014-01-01

    Full Text Available The vibrational behavior of single-walled carbon nanocones is studied using molecular structural method and molecular dynamics simulations. In molecular structural approach, point mass and beam elements are employed to model the carbon atoms and the connecting covalent bonds, respectively. Single-walled carbon nanocones with different apex angles are considered. Besides, the vibrational behavior of nanocones under various types of boundary conditions is studied. Predicted natural frequencies are compared with the existing results in the literature and also with the ones obtained by molecular dynamics simulations. It is found that decreasing apex angle and the length of carbon nanocone results in an increase in the natural frequency. Comparing the vibrational behavior of single-walled carbon nanocones under different boundary conditions shows that the effect of end condition on the natural frequency is more prominent for nanocones with smaller apex angles.

  5. Influence of molecular relaxation dynamics on quartz-enhanced photoacoustic detection of CO2 at λ =2 μm

    Science.gov (United States)

    Wysocki, G.; Kosterev, A. A.; Tittel, F. K.

    2006-11-01

    Carbon dioxide (CO2) trace gas detection based on quartz enhanced photoacoustic spectroscopy (QEPAS) using a distributed feedback diode laser operating at λ=2 μm is performed, with a primary purpose of studying vibrational relaxation processes in the CO2-N2-H2O system. A simple model is developed and used to explain the experimentally observed dependence of amplitude and phase of the photoacoustic signal on pressure and gas humidity. A (1σ) sensitivity of 110 parts-per-million (with a 1 s lock-in time constant) was obtained for CO2 concentrations measured in humid gas samples.

  6. Research the dynamical large file transmitting in optical network using Lagrangian relaxation

    Science.gov (United States)

    Wang, Hao; Guo, Wei; Jin, Yaohui; Sun, Weiqiang; Hu, Weisheng

    2008-11-01

    In today's distributed computing systems, a large amount files contain huge data need to be transferred to their destination as soon as possible or else the quality of these systems will be seriously affected, and these transfer requests arrived dynamically. We propose some effective heuristic algorithm to this problem with the purposes of minimizing the maximal file transmitting time, and we can get some primal results from the algorithm. However, as we known, the problem of routing and scheduling for the dynamic arriving files in the optical network has a large number of constrains and the exact solution is computationally expensive, so it is hard to get the optimal result about this problem and we can not know whether the heuristic results is good or how closed it closed to its optimal result. In order to get some more detail results, we apply the approach called Lagrangian relaxation combined with subgradient-based method and utility the heuristic result to compute the lower bound of the optimal solution, and we consider the optimal target of minimizing the maximal file transmitting complete time for it's an important aspect with the file transmitting problem. We mainly use Lagrangian relaxation (LR) to research the dynamical lager file transmitting problem. Firstly, in order to apply the LR method we formulation our dynamic file routing scheduling and distributing problem in WDM optical network into mathematic model with some corresponding constraints. Secondly, change the formulation with some added variables to let it more suitable for LR and then introduce the Lagrangian multipliers into the model to obtain the Lagrangian function. With this function we can divided it into some small independent problems that could let it be solved more easily and at last we utilize the result received from the heuristic algorithm to solve the Lagrangian multiplier problem with subgradient-based method in order to getting the sharpest possible lower bound. With the

  7. Crystallization Behavior and Relaxation Dynamics of Supercooled S‑Ketoprofen and the Racemic Mixture along an Isochrone

    DEFF Research Database (Denmark)

    Adrjanowicz, Karolina; Kaminski, Kamil; Paluch, Marian

    2015-01-01

    In this paper, we study crystallization behavior and molecular dynamics in the supercooled liquid state of the pharmaceutically important compound ketoprofen at various thermodynamic conditions. Dielectric relaxation for a racemic mixture was investigated in a wide range of temperatures and press......In this paper, we study crystallization behavior and molecular dynamics in the supercooled liquid state of the pharmaceutically important compound ketoprofen at various thermodynamic conditions. Dielectric relaxation for a racemic mixture was investigated in a wide range of temperatures...... and pressures (up to 350 MPa), whereas crystallization kinetics for racemic and single enantiomers was studied along a (T, p) curve characterized by the same structural relaxation time, τα ≅ 10–6 s, a so-called isochrone. The aim was to investigate the effect of pressure on the crystallization tendencies...

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

    Science.gov (United States)

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

    2013-01-01

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

  9. Nonadiabatic dynamics of electron transfer in solution: explicit and implicit solvent treatments that include multiple relaxation time scales.

    Science.gov (United States)

    Schwerdtfeger, Christine A; Soudackov, Alexander V; Hammes-Schiffer, Sharon

    2014-01-21

    The development of efficient theoretical methods for describing electron transfer (ET) reactions in condensed phases is important for a variety of chemical and biological applications. Previously, dynamical dielectric continuum theory was used to derive Langevin equations for a single collective solvent coordinate describing ET in a polar solvent. In this theory, the parameters are directly related to the physical properties of the system and can be determined from experimental data or explicit molecular dynamics simulations. Herein, we combine these Langevin equations with surface hopping nonadiabatic dynamics methods to calculate the rate constants for thermal ET reactions in polar solvents for a wide range of electronic couplings and reaction free energies. Comparison of explicit and implicit solvent calculations illustrates that the mapping from explicit to implicit solvent models is valid even for solvents exhibiting complex relaxation behavior with multiple relaxation time scales and a short-time inertial response. The rate constants calculated for implicit solvent models with a single solvent relaxation time scale corresponding to water, acetonitrile, and methanol agree well with analytical theories in the Golden rule and solvent-controlled regimes, as well as in the intermediate regime. The implicit solvent models with two relaxation time scales are in qualitative agreement with the analytical theories but quantitatively overestimate the rate constants compared to these theories. Analysis of these simulations elucidates the importance of multiple relaxation time scales and the inertial component of the solvent response, as well as potential shortcomings of the analytical theories based on single time scale solvent relaxation models. This implicit solvent approach will enable the simulation of a wide range of ET reactions via the stochastic dynamics of a single collective solvent coordinate with parameters that are relevant to experimentally accessible

  10. 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.

  11. Transverse vibration of nematic elastomer Timoshenko beams.

    Science.gov (United States)

    Zhao, Dong; Liu, Ying; Liu, Chuang

    2017-01-01

    Being a rubber-like liquid crystalline elastomer, a nematic elastomer (NE) is anisotropic viscoelastic, and displays dynamic soft elasticity. In this paper, the transverse vibration of a NE Timoshenko beam is studied based on the linear viscoelasticity theory of nematic elastomers. The governing equation of motion for the transverse vibration of a NE Timoshenko beam is derived. A complex modal analysis method is used to obtain the natural frequencies and decrement coefficients of NE beams. The influences of the nematic director rotation, the rubber relaxation time, and the director rotation time on the vibration characteristic of NE Timoshenko beams are discussed in detail. The sensitivity of the dynamic performance of NE beams to director initial angle and relaxation times provides a possibility of intelligent controlling of their dynamic performance.

  12. The Shock Vibration Bulletin. Part 4. Structural Dynamics and Modal Test and Analysis

    Science.gov (United States)

    1987-01-01

    Feb. 1971. 17 16. B. Bresler, and A. C. Scordelis , ’Shear Strength of Reinforced Concrete Beams-,Series 100, Issue 13, Structure and Material Research...their adequacy. Dynamic analyses, choice of failure thresholds of failure are even harder to theories , and an accurate dynamic model are estimate...without experimental evidence. shown to be crucial in fulfilling the 29 71 L requirements. Vibration testing data are theories of failure have to be

  13. Anisotropic Rotational Diffusion Studied by Nuclear Spin Relaxation and Molecular Dynamics Simulation: An Undergraduate Physical Chemistry Laboratory

    Science.gov (United States)

    Fuson, Michael M.

    2017-01-01

    Laboratories studying the anisotropic rotational diffusion of bromobenzene using nuclear spin relaxation and molecular dynamics simulations are described. For many undergraduates, visualizing molecular motion is challenging. Undergraduates rarely encounter laboratories that directly assess molecular motion, and so the concept remains an…

  14. Disentangling distribution effects and nature of the dynamics in relaxation measurements: the RMR method

    CERN Document Server

    Sappey, R; Ocio, M; Hammann, J

    2000-01-01

    We discuss here the nature of the low-temperature magnetic relaxation in samples of magnetic nanoparticles. In addition to usual magnetic viscosity measurement, we have used the residual memory ratio (RMR) method. This procedure enables us to overcome the uncertainties usually associated with the energy barrier distribution, thus giving a more detailed insight on the nature of the observed dynamics. A custom-made apparatus coupling dilution refrigeration and SQUID magnetometry allowed measurements of very diluted samples at temperatures ranging between 60 mK and 7 K. Two types of particles have been studied: gamma-Fe sub 2 O sub 3 of moderate anisotropy, and CoFe sub 2 O sub 4 of higher anisotropy where quantum effects are more likely to occur. In both cases, the data cannot simply be interpreted in terms of mere thermally activated dynamics of independent particles. The deviation from thermal activation seems to go opposite of what is expected from the possible effect of particle interactions. We therefore b...

  15. Dynamic Mesh Adaptation for Front Evolution Using Discontinuous Galerkin Based Weighted Condition Number Mesh Relaxation

    Energy Technology Data Exchange (ETDEWEB)

    Greene, Patrick T. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Schofield, Samuel P. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Nourgaliev, Robert [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2016-06-21

    A new mesh smoothing method designed to cluster mesh cells near a dynamically evolving interface is presented. The method is based on weighted condition number mesh relaxation with the weight function being computed from a level set representation of the interface. The weight function is expressed as a Taylor series based discontinuous Galerkin projection, which makes the computation of the derivatives of the weight function needed during the condition number optimization process a trivial matter. For cases when a level set is not available, a fast method for generating a low-order level set from discrete cell-centered elds, such as a volume fraction or index function, is provided. Results show that the low-order level set works equally well for the weight function as the actual level set. Meshes generated for a number of interface geometries are presented, including cases with multiple level sets. Dynamic cases for moving interfaces are presented to demonstrate the method's potential usefulness to arbitrary Lagrangian Eulerian (ALE) methods.

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

    Science.gov (United States)

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

    2017-02-01

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

  17. 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.

  18. 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.

  19. Ab-initio molecular dynamics and vibrational Raman spectroscopy investigations of quartz polymorph at high temperature

    Science.gov (United States)

    Sediki, Hayet; Simon, Patrick; Hadjadj, Aomar; Krallafa, Abdelghani M.

    2017-09-01

    Quartz has found a wide range of applications over the past years. In the present work, the temperature dependence of microcrystalline quartz is investigated with Raman spectroscopy and DFT-based molecular dynamics simulations. We aimed to determine the structure at short and medium range distances as a function of the increasing temperature. The dynamics and the structural changes are analysed in terms of time-dependent properties, and the vibrational analysis obtained from calculated dipole trajectory and vibrational density of states (VDOS). The computed data is compared to Raman and infrared spectroscopic measurements. The approach is of a particularly great interest when we focus on the structural behaviour, and the dynamical disorder observed and characterised through geometric and thermodynamic data. The calculations confirm that the infrared and Raman signature as a function of temperature provide a sensitive analysis of the structural behaviour of quartz.

  20. 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.

  1. Observation of the slow, Debye-like relaxation in hydrogen-bonded liquids by dynamic light scattering.

    Science.gov (United States)

    Wang, Yangyang; Griffin, Philip J; Holt, Adam; Fan, Fei; Sokolov, Alexei P

    2014-03-14

    The slow, Debye-like relaxation in hydrogen-bonded liquids has largely remained a dielectric phenomenon and has thus far eluded observation by other experimental techniques. Here we report the first observation of a slow, Debye-like relaxation by both depolarized dynamic light scattering (DLS) and dielectric spectroscopy in a model hydrogen-bonded liquid, 2-ethyl-4-methylimidazole (2E4MIm). The relaxation times obtained by these two techniques are in good agreement and can be well explained by the Debye model of rotational diffusion. On the one hand, 2E4MIm is analogous to the widely studied monohydroxy alcohols in which transient chain-like supramolecular structure can be formed by hydrogen bonding. On the other hand, the hydrogen-bonded backbone of 2E4MIm is much more optically polarizable, making it possible to apply light scattering to study the dynamics of the supramolecular structure. These findings provide the missing evidence of the slow, Debye-like relaxation in DLS and open the venue for the application of dynamic light scattering to the study of supramolecular structures in hydrogen-bonded liquids.

  2. Vibrational contributions to the dynamic electric properties of the NaF molecule

    Science.gov (United States)

    Pessoa, Renato; Castro, Marcos A.; Amaral, Orlando A. V.; Fonseca, Tertius L.

    2004-11-01

    In this work, we report calculations of the vibrational corrections to the dynamic polarizability and first hyperpolarizability of the NaF molecule performed through the CPHF method. We have considered frequencies varying from 0 to 0.12 hartree. Results obtained show that the zpva contributions are small in comparison with the corresponding electronic contributions. It is shown that both contributions can be well described by quartic polynomial fits. The pv contributions are important on the vibrational range of frequencies but negligible on the visible region, except for βxxz(-ω; ω,0) and βzzz(-ω; ω, 0). A detailed study of the pv contributions over the range of vibrational frequencies, including an electron correlation treatment at the CCSD(T) level, is presented.

  3. Vibrational contributions to the dynamic electric properties of the NaF molecule

    Energy Technology Data Exchange (ETDEWEB)

    Pessoa, Renato [Instituto de Fisica, Universidade Federal de Goias (UFG), Campus Samambaia, Caixa Postal 131, 74001-970 Goiania, Goias (Brazil); Castro, Marcos A. [Instituto de Fisica, Universidade Federal de Goias (UFG), Campus Samambaia, Caixa Postal 131, 74001-970 Goiania, Goias (Brazil)]. E-mail: mcastro@if.ufg.br; Amaral, Orlando A.V. [Instituto de Fisica, Universidade Federal de Goias (UFG), Campus Samambaia, Caixa Postal 131, 74001-970 Goiania, Goias (Brazil); Fonseca, Tertius L. [Instituto de Fisica, Universidade Federal de Goias (UFG), Campus Samambaia, Caixa Postal 131, 74001-970 Goiania, Goias (Brazil)

    2004-11-15

    In this work, we report calculations of the vibrational corrections to the dynamic polarizability and first hyperpolarizability of the NaF molecule performed through the CPHF method. We have considered frequencies varying from 0 to 0.12 hartree. Results obtained show that the zpva contributions are small in comparison with the corresponding electronic contributions. It is shown that both contributions can be well described by quartic polynomial fits. The pv contributions are important on the vibrational range of frequencies but negligible on the visible region, except for {beta}{sub xxz}(-{omega}; {omega},0) and {beta}{sub zzz}(-{omega}; {omega}, 0). A detailed study of the pv contributions over the range of vibrational frequencies, including an electron correlation treatment at the CCSD(T) level, is presented.

  4. 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.

  5. Folding dynamics of the Trp-cage miniprotein: evidence for a native-like intermediate from combined time-resolved vibrational spectroscopy and molecular dynamics simulations.

    Science.gov (United States)

    Meuzelaar, Heleen; Marino, Kristen A; Huerta-Viga, Adriana; Panman, Matthijs R; Smeenk, Linde E J; Kettelarij, Albert J; van Maarseveen, Jan H; Timmerman, Peter; Bolhuis, Peter G; Woutersen, Sander

    2013-10-03

    Trp-cage is a synthetic 20-residue miniprotein which folds rapidly and spontaneously to a well-defined globular structure more typical of larger proteins. Due to its small size and fast folding, it is an ideal model system for experimental and theoretical investigations of protein folding mechanisms. However, Trp-cage's exact folding mechanism is still a matter of debate. Here we investigate Trp-cage's relaxation dynamics in the amide I' spectral region (1530-1700 cm(-1)) using time-resolved infrared spectroscopy. Residue-specific information was obtained by incorporating an isotopic label ((13)C═(18)O) into the amide carbonyl group of residue Gly11, thereby spectrally isolating an individual 310-helical residue. The folding-unfolding equilibrium is perturbed using a nanosecond temperature-jump (T-jump), and the subsequent re-equilibration is probed by observing the time-dependent vibrational response in the amide I' region. We observe bimodal relaxation kinetics with time constants of 100 ± 10 and 770 ± 40 ns at 322 K, suggesting that the folding involves an intermediate state, the character of which can be determined from the time- and frequency-resolved data. We find that the relaxation dynamics close to the melting temperature involve fast fluctuations in the polyproline II region, whereas the slower process can be attributed to conformational rearrangements due to the global (un)folding transition of the protein. Combined analysis of our T-jump data and molecular dynamics simulations indicates that the formation of a well-defined α-helix precedes the rapid formation of the hydrophobic cage structure, implying a native-like folding intermediate, that mainly differs from the folded conformation in the orientation of the C-terminal polyproline II helix relative to the N-terminal part of the backbone. We find that the main free-energy barrier is positioned between the folding intermediate and the unfolded state ensemble, and that it involves the formation of

  6. 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.

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

    Science.gov (United States)

    Dobrinskaya, Tatiana

    2008-01-01

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

  8. Exciton-vibrational coupling in the dynamics and spectroscopy of Frenkel excitons in molecular aggregates

    Science.gov (United States)

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

    2015-03-01

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

  9. 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...

  10. 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

  11. 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

  12. 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.

  13. A first principles theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous ionic solutions: D2O in hydration shells of Cl(-) ions.

    Science.gov (United States)

    Mallik, Bhabani S; Semparithi, A; Chandra, Amalendu

    2008-11-21

    A theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous ionic solutions is presented from first principles without employing any empirical potential models. The present calculations are based on ab initio molecular dynamics for trajectory generation and wavelet analysis of the simulated trajectories for time dependent frequency calculations. Results are obtained for two different deuterated aqueous solutions: the first one is a relatively dilute solution of a single Cl(-) ion and the second one is a concentrated solution of NaCl ( approximately 3M) dissolved in liquid D(2)O. It is found that the frequencies of OD bonds in the anion hydration shell, i.e., those which are hydrogen bonded to the chloride ion, have a higher stretch frequency than those in the bulk water. Also, on average, the frequencies of hydration shell OD modes are found to increase with increase in the anion-water hydrogen bond distance. On the dynamical side, when the vibrational spectral diffusion is calculated exclusively for the hydration shell water molecules in the first solution, the dynamics reveals three time scales: a short-time relaxation ( approximately 200 fs) corresponding to the dynamics of intact ion-water hydrogen bonds, a slower relaxation ( approximately 3 ps) corresponding to the lifetimes of chloride ion-water hydrogen bonds, and another longer-time constant ( approximately 20 ps) corresponding to the escape dynamics of water from the anion hydration shell. Existence of such three time scales for hydration shell water molecules was also reported earlier for water containing a single iodide ion using classical molecular dynamics [B. Nigro et al., J. Phys. Chem. A 110, 11237 (2006)]. Hence, the present study confirms the basic results of this earlier work using a different methodology. However, when the vibrational spectral diffusion is calculated over all the OD modes, only two time scales of approximately 150 fs and approximately 2.7 ps are

  14. 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.

  15. 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.

  16. Isotropic Zero Thermal Expansion and Local Vibrational Dynamics in (Sc,Fe)F3.

    Science.gov (United States)

    Qin, Feiyu; Chen, Jun; Aydemir, Umut; Sanson, Andrea; Wang, Lu; Pan, Zhao; Xu, Jiale; Sun, Chengjun; Ren, Yang; Deng, Jinxia; Yu, Ranbo; Hu, Lei; Snyder, G Jeffrey; Xing, Xianran

    2017-09-18

    Scandium fluoride (ScF3) exhibits a pronounced negative thermal expansion (NTE), which can be suppressed and ultimately transformed into an isotropic zero thermal expansion (ZTE) by partially substituting Sc with Fe in (Sc0.8Fe0.2)F3 (Fe20). The latter displays a rather small coefficient of thermal expansion of -0.17 × 10(-6)/K from 300 to 700 K. Synchrotron X-ray and neutron pair distribution functions confirm that the Sc/Fe-F bond has positive thermal expansion (PTE). Local vibrational dynamics based on extended X-ray absorption fine structure indicates a decreased anisotropy of relative vibration in the Sc/Fe-F bond. Combined analysis proposes a delicate balance between the counteracting effects of the chemical bond PTE and NTE from transverse vibration. The present study extends the scope of isotropic ZTE compounds and, more significantly, provides a complete local vibrational dynamics to shed light on the ZTE mechanism in chemically tailored NTE compounds.

  17. Exciton spin relaxation dynamics in InGaAs /InP quantum wells

    Science.gov (United States)

    Akasaka, Shunsuke; Miyata, Shogo; Kuroda, Takamasa; Tackeuchi, Atsushi

    2004-09-01

    We have investigated the exciton spin relaxation mechanism between 13 and 300K in InGaAs /InP quantum wells using time-resolved spin-dependent pump and probe absorption measurements. The exciton spin relaxation time, τs above 40K was found to depend on temperature, T, according to τs∝T-1.1, although the spin relaxation time is constant below 40K. The clear carrier density dependence of the exciton spin relaxation time was observed below 40K, although the carrier density dependence is weak above 40K. These results imply that the main spin relaxation mechanism above and below 40K are the D'yakonov-Perel' process and the Bir-Aronov-Pikus process, respectively.

  18. 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

  19. Suppression of wind-induced vibrations of a seesaw-type oscillator by means of a dynamic absorber

    NARCIS (Netherlands)

    Lumbantobing, H.

    2003-01-01

    In this paper the suppression of wind-induced vibrations of a seesaw-type oscillator by means of a dynamic absorber is considered. With suppression the shift of the critical flow velocity to higher values as well as the reduction of vibration amplitudes is meant. The equations of motion are derived

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

    Science.gov (United States)

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

    1987-01-01

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

  1. [Vibration-assisted music therapy reduces pain and promotes relaxation of para- and tetraplegic patients. A pilot study of psychiatric and physical effects of simultaneous acoustic and somatosensory music stimulation as pain management].

    Science.gov (United States)

    Mariauzouls, C; Michel, D; Schiftan, Y

    1999-11-01

    Pain is a well known phenomenon in posttraumatic spinal cord injuries. Nearly 10% of the patients develop most severe, invalidizing, as a rule neurogenic pain conditions that are hardly accessible to conventional therapies. A pilot study was therefore conducted with 10 paraplegics and tetraplegics suffering chronic pain, investigating how vibration supported music therapy with the Musica Medica method affected pain experience, tension/relaxation and well-being. In addition to subjective experience, we measured physiological parameters (finger tip skin temperature, electrodermal activity, heart rate, respiration frequency) during the therapy sessions. All patients had a high acceptance of the method which throughout the group had brought about an increase in relaxation and well-being as well as a decrease of pain experience. The autonomic nervous system variables correlated with relaxation and in addition pointed to an activating impact of the therapy chosen.

  2. Ultrafast vibrational and structural dynamics of the proton in liquid water.

    Science.gov (United States)

    Woutersen, Sander; Bakker, Huib J

    2006-04-07

    The dynamical behavior of excess protons in liquid water is investigated using femtosecond vibrational pump-probe spectroscopy. By resonantly exciting the O-H+-stretching mode of the H9O4(+) (Eigen) hydration structure of the proton and probing the subsequent absorption change over a broad frequency range, the dynamics of the proton is observed in real time. The lifetime of the protonic stretching mode is found to be approximately 120 fs, shorter than for any other vibration in liquid water. We also observe the interconversion between the H9O4(+) (Eigen) and H5O2(+) (Zundel) hydration structures of the proton. This interconversion, which constitutes an essential step of proton transport in water, is found to occur on an extremely fast (< 100 fs) time scale.

  3. 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.

  4. Dynamic relaxation processes in compressible multiphase flows. Application to evaporation phenomena

    Directory of Open Access Journals (Sweden)

    Le Métayer O.

    2013-07-01

    Full Text Available Phase changes and heat exchanges are examples of physical processes appearing in many industrial applications involving multiphase compressible flows. Their knowledge is of fundamental importance to reproduce correctly the resulting effects in simulation tools. A fine description of the flow topology is thus required to obtain the interfacial area between phases. This one is responsible for the dynamics and the kinetics of heat and mass transfer when evaporation or condensation occurs. Unfortunately this exchange area cannot be obtained easily and accurately especially when complex mixtures (drops, bubbles, pockets of very different sizes appear inside the transient medium. The natural way to solve this specific trouble consists in using a thin grid to capture interfaces at all spatial scales. But this possibility needs huge computing resources and can be hardly used when considering physical systems of large dimensions. A realistic method is to consider instantaneous exchanges between phases by the way of additional source terms in a full non-equilibrium multiphase flow model [2,15,17]. In this one each phase obeys its own equation of state and has its own set of equations and variables (pressure, temperature, velocity, energy, entropy,.... When enabling the relaxation source terms the multiphase mixture instantaneously tends towards a mechanical or thermodynamic equilibrium state at each point of the flow. This strategy allows to mark the boundaries of the real flow behavior and to magnify the dominant physical effects (heat exchanges, evaporation, drag,... inside the medium. A description of the various relaxation processes is given in the paper. Les changements de phase et les transferts de chaleur sont des exemples de phénomènes physiques présents dans de nombreuses applications industrielles faisant intervenir des écoulements compressibles multiphasiques. La connaissance des mécanismes associés est primordiale afin de reproduire

  5. 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 this case the equation of motion for vertical vibrations of mass m with a circular contact area of radius a is given by m. (. ∂2w/∂t2). + R(t) = P0eiωt . (12). R(t) is the response of visco-elastic half-space. Here w is used as average vertical dynamic deflection. Following Erguven (1988) and using (10), w is obtained in the ...

  6. 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.

  7. Development of a model electronic Hamiltonian for understanding electronic relaxation dynamics of [Fe(bpy){sub 3}]{sup 2+} through molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Iuchi, Satoru; Koga, Nobuaki [Graduate School of Information Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8601 (Japan)

    2015-12-31

    A model electronic Hamiltonian of [Fe(bpy){sub 3}]{sup 2+}, which was recently refined for use in molecular dynamics simulations, is reviewed with some additional results. In particular, the quality of the refined model Hamiltonian is examined in terms of the vibrational frequencies and solvation structures of the lowest singlet and quintet states.

  8. Solution conformation and dynamics of a tetrasaccharide related to the Lewis{sup X} antigen deduced by NMR relaxation measurements

    Energy Technology Data Exchange (ETDEWEB)

    Poveda, Ana [Universidad Autonoma de Madrid, Servicio Interdepartamental de Investigacion (Spain); Asensio, Juan Luis; Martin-Pastor, Manuel; Jimenez-Barbero, Jesus [Instituto de Quimica Organica, CSIC, Grupo de Carbohidratos (Spain)

    1997-07-15

    {sup 1}H-NMR cross-relaxation rates and nonselective longitudinal relaxation times have been obtained at two magnetic fields (7.0 and 11.8 T) and at a variety of temperatures for the branched tetrasaccharide methyl 3-O-{alpha}-N-acetyl-galactosaminyl-{beta}-galactopyranosyl-(1{sup {yields}}4)[3-O-{alpha}-fucosyl] -glucopyranoside (1), an inhibitor of astrocyte growth. In addition, {sup 13}C-NMR relaxation data have also been recorded at both fields. The {sup 1}H-NMR relaxation data have been interpreted using different motional models to obtain proton-proton correlation times. The results indicate that the GalNAc and Fuc rings display more extensive local motion than the two inner Glc and Gal moieties, since those present significantly shorter local correlation times. The{sup 13}C-NMR relaxation parameters have been interpreted in terms of the Lipari-Szabo model-free approach. Thus, order parameters and internal motion correlation times have been deduced. As obtained for the{sup 1}H-NMR relaxation data, the two outer residues possess smaller order parameters than the two inner rings. Internal correlation times are in the order of 100 ps. The hydroxymethyl groups have also different behaviour,with the exocyclic carbon on the glucopyranoside unit showing the highestS{sup 2}. Molecular dynamics simulations using a solvated system have also been performed and internal motion correlation functions have been deduced from these calculations. Order parameters and interproton distances have been compared to those inferred from the NMR measurements. The obtained results are in fair agreement with the experimental data.

  9. 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.

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

    OpenAIRE

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

    2010-01-01

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

  11. Glassy dynamics and mechanical response in dense fluids of soft repulsive spheres. I. Activated relaxation, kinetic vitrification, and fragility.

    Science.gov (United States)

    Yang, Jian; Schweizer, Kenneth S

    2011-05-28

    The microscopic nonlinear Langevin equation theory of activated glassy dynamics is applied to dense fluids of spherical particles that interact via a finite range Hertzian contact soft repulsion. The activation barrier and mean alpha relaxation time are predicted to be rich functions of volume fraction and particle stiffness, exhibiting a non-monotonic variation with concentration at high volume fractions. The latter is due to a structural "soft jamming" crossover where the real space local cage order weakens when soft particles significantly overlap. The highly variable dependences of the relaxation time on temperature and volume fraction are reasonably well collapsed onto two distinct master curves that are qualitatively consistent with a recent scaling ansatz and computer simulation study. A kinetic vitrification diagram is constructed and compared to its dynamic crossover analog. Intersection of the dynamic crossover and soft jamming threshold boundaries occurs for particles that are sufficiently soft, implying the nonexistence of a clear activated dynamics regime or kinetic arrest transition for such particles. The isothermal dynamic fragility is predicted to vary over a wide range as a function of particle stiffness, and soft particles behave as strong glasses. Qualitative comparisons with simulations and microgel experiments reveal good agreement. © 2011 American Institute of Physics

  12. Cross-Correlated Relaxation of Dipolar Coupling and Chemical-Shift Anisotropy in Magic-Angle Spinning R1ρ NMR Measurements: Application to Protein Backbone Dynamics Measurements

    Science.gov (United States)

    Kurauskas, Vilius; Weber, Emmanuelle; Hessel, Audrey; Ayala, Isabel; Marion, Dominique; Schanda, Paul

    2016-01-01

    Transverse relaxation rate measurements in MAS solid-state NMR provide information about molecular motions occurring on nanoseconds-to-milliseconds (ns-ms) time scales. The measurement of heteronuclear (13C, 15N) relaxation rate constants in the presence of a spin-lock radio-frequency field (R1ρ relaxation) provides access to such motions, and an increasing number of studies involving R1ρ relaxation in proteins has been reported. However, two factors that influence the observed relaxation rate constants have so far been neglected, namely (i) the role of CSA/dipolar cross-correlated relaxation (CCR), and (ii) the impact of fast proton spin flips (i.e. proton spin diffusion and relaxation). We show that CSA/D CCR in R1ρ experiments is measurable, and that this cross-correlated relaxation rate constant depends on ns-ms motions, and can thus itself provide insight into dynamics. We find that proton spin-diffusion attenuates this cross-correlated relaxation, due to its decoupling effect on the doublet components. For measurements of dynamics, the use of R1ρ rate constants has practical advantages over the use of CCR rates, and the present manuscript reveals factors that have so far been disregarded and which are important for accurate measurements and interpretation. PMID:27500976

  13. On the Vibrational Behavior of Graphynes and Its Family: a Molecular Dynamics Investigation

    Science.gov (United States)

    Rouhi, Saeed; Ghasemi, Ali; Salmalian, Kaveh

    2015-04-01

    Molecular dynamics (MD) simulation is used to investigate the vibrational behavior of γ-graphyne and its family. Five different nanosheet types including graphyne, graphdiyne, 3-graphyne, 4-graphyne, and 5-graphyne are considered for investigation. The fundamental natural frequencies of armchair and zigzag nanosheets with different geometrical sizes under different boundary conditions are computed. It is shown that increasing the size of γ-graphyne results in decreasing the natural frequency. Comparing the vibrational behavior of armchair and zigzag nanosheets, it is shown that for large nanosheets, the effect of atomic structure on the fundamental natural frequency can be neglected. Besides, it is represented that increasing the number of acetylene links connecting neighboring hexagons in the structure of nanosheets leads to decreasing the frequency.

  14. 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.

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

    Science.gov (United States)

    Mehralian, Fahimeh; Tadi Beni, Yaghoub; Karimi Zeverdejani, Mehran

    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.

  16. 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.

  17. Anisotropic dielectric relaxation of the water confined in nanotubes for terahertz spectroscopy studied by molecular dynamics simulations.

    Science.gov (United States)

    Qi, Wenpeng; Chen, Jige; Yang, Junwei; Lei, Xiaoling; Song, Bo; Fang, Haiping

    2013-07-03

    The dynamics and structure of the hydrogen-bond network in confined water are of importance in understanding biological and chemical processes. Recently, terahertz (THz) time domain spectroscopy was widely applied for studying the kinetics of molecules and the hydrogen-bond network in water. However, the characteristics of the THz spectroscopy varying with respect to the confinement and the mechanism underlying the variation are still unclear. Here, on the basis of molecular dynamics simulations, the relationship between the anisotropic dielectric relaxation and the structure of the water confined in a carbon nanotube (CNT) was investigated. The results show that there are two preferred hydrogen-bond orientations of the confined water in the nanotube: (1) parallel to the CNT axis and (2) perpendicular to the CNT axis, which are clearly different. Moreover, the response of the orientations to the increment of the CNT diameters is opposite, leading to the opposite variations of the dielectric relaxation times along the two directions. The anisotropy in the relaxation time can be presented by the anisotropic dielectric permittivity which is able to be observed through THz spectroscopy. The anormal behaviors above are attributed to the special structure of the water close to the nanotube wall due to the confinement and hydrophobicity of CNT. These studies contribute an important step in understanding the THz experiments of water in nanoscales, and designing a chamber for specific chemical and biological reactions by controlling the diameters and materials of the nanotube.

  18. Slow relaxation dynamics of a mononuclear Er(iii) complex surrounded by a ligand environment with anisotropic charge density.

    Science.gov (United States)

    Lim, Kwang Soo; Kang, Dong Won; Song, Jeong Hwa; Lee, Han Geul; Yang, Mino; Hong, Chang Seop

    2017-01-17

    Two sets of isostructural mononuclear compounds, [Ln(LOMe)2(H2O)2](PF6) [1, Ln = Er; 3, Ln = Gd; LOMe = CpCo{P(O)(O(CH3))2}3] and Ln(LOMe)2(NO3) (2, Ln = Er and 4, Ln = Gd), are synthesized by self-assembly of the respective lanthanide ions and tripodal chelate ligands. The Ln ions are encircled by two LOMe ligands, and two water molecules or one nitrate anion. Each octacoordinated Ln center adopts a distorted square antiprism geometry. The Er complex (2) chelated by a nitrate anion shows slow dynamics in magnetic relaxation, diagnostic of a single-ion magnet. Quantum tunneling in 2 is effectively blocked by application of an external field. Weak intermolecular magnetic interactions occur in 2, and are supported by the magnetic behavior of 4. Chemical dilution of Er with the diamagnetic Y ion can nullify magnetic interactions and suppress quantum tunneling. Generation of slow relaxation dynamics in the Er system is related to the anisotropic charge distribution supplied by the coordination of ligands with different charge densities, as observed in the Dy analogue. This suggests that magnetic anisotropy arises in a coordination system when an anisotropic lanthanide ion (Dy and Er) is surrounded by a ligand environment with anisotropic charge density, resulting in slow magnetic relaxation.

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

    Science.gov (United States)

    Bruch, L. W.

    2004-07-01

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

  20. Spectral hole lifetimes and spin population relaxation dynamics in neodymium-doped yttrium orthosilicate

    Science.gov (United States)

    Cruzeiro, E. Zambrini; Tiranov, A.; Usmani, I.; Laplane, C.; Lavoie, J.; Ferrier, A.; Goldner, P.; Gisin, N.; Afzelius, M.

    2017-05-01

    We present a detailed study of the lifetime of optical spectral holes due to population storage in Zeeman sublevels of Nd3 +:Y2SiO5 . The lifetime is measured as a function of magnetic field strength and orientation, temperature, and Nd3 + doping concentration. At the lowest temperature of 3 K we find a general trend where the lifetime is short at low field strengths, then increases to a maximum lifetime at a few hundred mT, and then finally decays rapidly for high field strengths. This behavior can be modeled with a relaxation rate dominated by Nd3 +-Nd3 + cross relaxation at low fields and spin lattice relaxation at high magnetic fields. The maximum lifetime depends strongly on both the field strength and orientation, due to the competition between these processes and their different angular dependencies. The cross relaxation limits the maximum lifetime for concentrations as low as 30 ppm of Nd3 + ions. By decreasing the concentration to less than 1 ppm we could completely eliminate the cross relaxation, reaching a lifetime of 3.8 s at 3 K. At higher temperatures the spectral hole lifetime is limited by the magnetic-field-independent Raman and Orbach processes. In addition we show that the cross relaxation rate can be strongly reduced by creating spectrally large holes of the order of the optical inhomogeneous broadening. Our results are important for the development and design of new rare-earth-ion doped crystals for quantum information processing and narrow-band spectral filtering for biological tissue imaging.

  1. Conformational relaxation dynamics of a poly(N-isopropylacrylamide) aqueous solution measured using the laser temperature jump transient grating method.

    Science.gov (United States)

    Inoue, Hayato; Katayama, Kenji; Iwai, Kaoru; Miura, Atsushi; Masuhara, Hiroshi

    2012-04-28

    We observed phase transition and phase relaxation processes of a poly(N-isopropylacrylamide) (PNIPAM) aqueous solution using the heterodyne transient grating (HD-TG) method combined with the laser temperature jump technique. The sample temperature was instantaneously raised by about 1.0 K after irradiation of a pump pulse to crystal violet (CV) molecules for heating, and the phase transition was induced for the sample with an initial temperature just below the lower critical solution temperature (LCST); the following phase relaxation dynamics was observed. Turbidity relaxation was observed in both the turbidity and HD-TG responses, while another relaxation process was observed only in the HD-TG response, namely via the refractive index change. It is suggested that this response is due to formation of globule molecules or their assemblies since they would have nothing to do with turbidity change but would affect the refractive index, which is dependent on the molar volume of a chemical species. Furthermore, the grating spacing dependence of the HD-TG responses suggests that the response was caused by the counter propagating diffusion of the coil molecules as a reactant species and the globule molecules as a product species and the lifetime of the globule molecules ranged from 1.5 to 5 seconds. Thus, we conclude that the turbidity reflects the dynamics of aggregate conditions, not molecular conditions. The coil and globule sizes were estimated from the obtained diffusion coefficient. The sizes of the coil molecules did not change at the initial temperatures below the LCST but increased sharply as it approaches LCST. We propose that the coil-state molecules associate due to hydrophobic interaction when the initial temperature was higher than LCST minus 0.5 K and that the globule-state molecules generated from the coil-state molecules showed a similar trend in temperature. The phase transition was also induced by heating under a microscope, and the relaxation process

  2. Practical considerations for investigation of protein conformational dynamics by 15N R 1ρ relaxation dispersion.

    Science.gov (United States)

    Walinda, Erik; Morimoto, Daichi; Shirakawa, Masahiro; Sugase, Kenji

    2017-03-01

    It is becoming increasingly apparent that proteins are not static entities and that their function often critically depends on accurate sampling of multiple conformational states in aqueous solution. Accordingly, the development of methods to study conformational states in proteins beyond their ground-state structure ("excited states") has crucial biophysical importance. Here we investigate experimental schemes for optimally probing chemical exchange processes in proteins on the micro- to millisecond timescale by 15N R 1ρ relaxation dispersion. The schemes use selective Hartmann-Hahn cross-polarization (CP) transfer for excitation, and derive peak integrals from 1D NMR spectra (Korzhnev et al. in J Am Chem Soc 127:713-721, 2005; Hansen et al. in J Am Chem Soc 131:3818-3819, 2009). Simulation and experiment collectively show that in such CP-based schemes care has to be taken to achieve accurate suppression of undesired off-resonance coherences, when using weak spin-lock fields. This then (i) ensures that relaxation dispersion profiles in the absence of chemical exchange are flat, and (ii) facilitates extraction of relaxation dispersion profiles in crowded regions of the spectrum. Further improvement in the quality of the experimental data is achieved by recording the free-induction decays in an interleaved manner and including a heating-compensation element. The reported considerations will particularly benefit the use of CP-based R 1ρ relaxation dispersion to analyze conformational exchange processes in larger proteins, where resonance line overlap becomes the main limiting factor.

  3. Microscopic dynamics of glass-forming polymers

    CERN Document Server

    Zorn, R

    2003-01-01

    The microscopic dynamics of glass-forming materials, especially polymers, is a topic of strong current interest and often heated debate. In this review an overview of the most common dynamical phenomena in glass-forming polymers will be presented: alpha relaxation, beta relaxation, 'boson peak', and 'fast process' (beta sub f sub a sub s sub t relaxation). The experimental results presented will be mainly from inelastic and quasielastic neutron scattering. Several mostly unanswered questions arise from the experimental findings, e.g.: Is the alpha relaxation of heterogeneous or homogeneous origin? Is there any relation between the ubiquitous low-temperature vibrational properties of glasses and the alpha relaxation? Different theoretical and model approaches will be mentioned, e.g. mode-coupling theory, the coupling model, the vibration-relaxation model. The limitations of these attempts will be demonstrated leading to the conclusion that currently there is no theory describing the microscopic dynamics of pol...

  4. 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.

  5. Dynamics modeling and vibration analysis of a piezoelectric diaphragm applied in valveless micropump

    Science.gov (United States)

    He, Xiuhua; Xu, Wei; Lin, Nan; Uzoejinwa, B. B.; Deng, Zhidan

    2017-09-01

    This paper presents the dynamical model involved with load of fluid pressure, electric-solid coupling simulation and experimental performance of the piezoelectric diaphragm fabricated and applied in valveless micropump. The model is based on the theory of plate-shell with small deflection, considering the two-layer structure of piezoelectric ceramic and elastic substrate. The high-order non-homogeneous vibration equation of the piezoelectric diaphragm, derived in the course of the study, was solved by being divided into a homogeneous Bessel equation and a non-homogeneous static equation according to the superposition principle. The amplitude of the piezoelectric diaphragm driven by sinusoidal voltage against the load of fluid pressure was obtained from the solution of the vibration equation. Also, finite element simulation of electric-solid coupling between displacement of piezoelectric diaphragm due to an applied voltage and resulting deformation of membrane was considered. The simulation result showed that the maximum deflection of diaphragm is 9.51 μm at a quarter cycle time when applied a peak-to-peak voltage of 150VP-P with a frequency of 90 Hz, and the displacement distribution according to the direction of the radius was demonstrated. Experiments were performed to verify the prediction of the dynamic modeling and the coupling simulation, the experimental data showed a good agreement with the dynamical model and simulation.

  6. 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.

  7. 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.

  8. Optimisation of dynamic vibration absorbers to minimise kinetic energy and maximise internal power dissipation

    OpenAIRE

    Zilletti, Michele; Elliott, Stephen J.; Rustighi, Emiliano

    2012-01-01

    The tuning of a dynamic vibration absorber is considered such that either the kinetic energy of the host structure is minimised or the power dissipation within the absorber is maximised. If the host structure is approximated as a damped single degree of freedom, the optimal values for the ratio of the absorber's natural frequency to the host structure and the optimal damping ratio of the absorber are shown to be the same whether the kinetic energy of the host structure is minimised or the pow...

  9. Interfacial effects revealed by ultrafast relaxation dynamics in BiFeO 3 / YBa 2 Cu 3 O 7 bilayers

    KAUST Repository

    Springer, D.

    2016-02-12

    The temperature dependence of the relaxation dynamics in the bilayer thin film heterostructure composed of multiferroic BiFeO3 (BFO) and superconducting YBa2Cu3O7 (YBCO) grown on a (001) SrTiO3 substrate is studied by a time-resolved pump-probe technique, and compared with that of pure YBCO thin film grown under the same growth conditions. The superconductivity of YBCO is found to be retained in the heterostructure. We observe a speeding up of the YBCO recombination dynamics in the superconducting state of the heterostructure, and attribute it to the presence of weak ferromagnetism at the BFO/YBCO interface as observed in magnetization data. An extension of the Rothwarf-Taylor model is used to fit the ultrafast dynamics of BFO/YBCO, that models an increased quasiparticle occupation of the ferromagnetic interfacial layer in the superconducting state of YBCO.

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

    OpenAIRE

    Hazra, Milan; Bagchi, Biman

    2016-01-01

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

  11. Nuclear quadrupole spin dynamics: How weak RF pulses and double resonance cross-relaxation contribute to explosives detection

    Science.gov (United States)

    Prescott, David

    Nuclear quadrupole resonance (NQR) is a type of radio-frequency (rf) spectroscopy which can detect quadrupolar nuclei (I > 1/2), such as nitrogen, in crystalline solids. NQR spectroscopy is useful for the detection of the many types of explosives containing 14N, however it suffers from a low signal to noise ratio (SNR) particularly in samples with long spin-lattice relaxation times. To improve the SNR the nuclear quadrupole spin dynamics are exploited in two limiting cases: systems with long spin relaxation times and systems where the excitation power is limited. The former is addressed through double resonance effects and the latter through spin echoes created by weak rf pulses. The double resonance effect occurs in samples that also contain a second faster relaxing nuclear species, such as 1H in ammonium nitrate. In this sample an 1H-14N double resonance can be created between the species that improves the SNR. While the focus is on the common case of solids containing both nitrogen and hydrogen, the theory is generally applicable to solids containing spin-1 and spin-1/2 nuclei. A model of this system is developed that treats the motionally averaged secular dipolar Hamiltonian as a perturbation of the combined quadrupole and Zeeman Hamiltonians. This model reveals three types of double resonance conditions, involving static and rf fields, and predicts expressions for the cross-relaxation rate (Wd) between the two species. Using this cross-relaxation rate, in addition to the hydrogen and nitrogen autorelaxation rates, expressions governing the relaxation back to equilibrium in a spin-1/2 and spin-1 system are determined. The three different types of double resonance conditions are created experimentally; one of them for the first time in any system and another for the first time in a solid. Under these double resonance conditions, the increase in Wd and improvements in SNR are explored both theoretically and experimentally using ammonium nitrate. The second effect

  12. 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.

  13. Two-temperature reaction and relaxation rates

    Science.gov (United States)

    Kolesnichenko, E.; Gorbachev, Yu.

    2017-05-01

    Within the method of solving the kinetic equations for gas mixtures with internal degrees of freedom developed by the authors and based on the approximate summational invariants (ASI) concept, gas-dynamic equations for a multi-temperature model for the spatially inhomogeneous case are derived. For the two-temperature case, the expressions for the non-equilibrium reaction and relaxation rates are obtained. Special attention is drawn to corresponding thermodynamic equations. Different possibilities of introducing the gas-dynamic variables related to the internal degrees of freedom are considered. One is based on the choice of quantum numbers as the ASI, while the other is based on the choice of internal (vibrational) energy as the ASI. Limits to a one-temperature situation are considered in all the cases. For the cutoff harmonic oscillator model, explicit expressions for the reaction and relaxation rates are derived.

  14. Applications and limitations of electron correlation microscopy to study relaxation dynamics in supercooled liquids

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Pei; He, Li [Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, WI 53706 (United States); Besser, Matthew F. [Materials Science and Engineering, Ames Laboratory, Iowa State University, Ames, IA 50011 (United States); Liu, Ze; Schroers, Jan [Department of Mechanical Engineering and Materials Science, Yale University, New Haven, CT 06511 (United States); Kramer, Matthew J. [Materials Science and Engineering, Ames Laboratory, Iowa State University, Ames, IA 50011 (United States); Voyles, Paul M., E-mail: paul.voyles@wisc.edu [Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, WI 53706 (United States)

    2017-07-15

    Electron correlation microscopy (ECM) is a way to measure structural relaxation times, τ, of liquids with nanometer-scale spatial resolution using coherent electron scattering equivalent of photon correlation spectroscopy. We have applied ECM with a 3.5 nm diameter probe to Pt{sub 57.5}Cu{sub 14.7}Ni{sub 5.3}P{sub 22.5} amorphous nanorods and Pd{sub 40}Ni{sub 40}P{sub 20} bulk metallic glass (BMG) heated inside the STEM into the supercooled liquid region. These data demonstrate that the ECM technique is limited by the characteristics of the time series, which must be at least 40τ to obtain a well-converged correlation function g{sub 2}(t), and the time per frame, which must be less than 0.1τ to obtain sufficient sampling. A high-speed direct electron camera enables fast acquisition and affords reliable g{sub 2}(t) data even with low signal per frame. - Highlights: • Electron Correlation Microscopy (ECM) technique was applied to measure structural relaxation times of supercooled liquids in metallic glass. • In Pt{sub 57.5}Cu{sub 14.7}Ni{sub 5.3}P{sub 22.5} nanowire, τ and β decreases over the measured supercooled liquid regime. • In Pd{sub 40}Ni{sub 40}P{sub 20} bulk alloy, τ decreases from T{sub g}+28 °C to T{sub g}+48 °C, then increases as the temperature approaches T{sub x}. • ECM experiment requires a length of time series at least 40 times the characteristic relaxation time and a time per diffraction pattern at most 0.1 times the relaxation time.

  15. Dynamics of the quantum vacuum: Cosmology as relaxation to the equilibrium state

    Energy Technology Data Exchange (ETDEWEB)

    Klinkhamer, F R [Institute for Theoretical Physics, University of Karlsruhe, Karlsruhe Institute of Technology, 76128 Karlsruhe (Germany); Volovik, G E, E-mail: frans.klinkhamer@kit.edu, E-mail: volovik@boojum.hut.fi [Low Temperature Laboratory, Aalto University, PO Box 15100, FI-00076 AALTO (Finland)

    2011-09-22

    The behavior of the gravitating vacuum energy density in an expanding universe is discussed. A scenario is presented with a step-wise relaxation of the vacuum energy density. The vacuum energy density moves from plateau to plateau and follows, on average, the steadily decreasing matter energy density. The current plateau with a small positive value of the vacuum energy density (effective cosmological constant) may result from a still not equilibrated contribution of the light massive neutrinos to the quantum vacuum.

  16. Dynamics of the quantum vacuum: Cosmology as relaxation to the equilibrium state

    CERN Document Server

    Klinkhamer, F R

    2011-01-01

    The behavior of the gravitating vacuum energy density in an expanding universe is discussed. A scenario is presented with a step-wise relaxation of the vacuum energy density. The vacuum energy density moves from plateau to plateau and follows, on average, the steadily decreasing matter energy density. The current plateau of the vacuum energy density (effective cosmological constant) may result from light massive neutrinos still being out of equilibrium.

  17. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-04-07

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

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

    Science.gov (United States)

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

    2016-09-01

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

  20. Multi-channel electronic and vibrational dynamics in polyatomic resonant high-order harmonic generation

    Science.gov (United States)

    Ferré, A.; Boguslavskiy, A. E.; Dagan, M.; Blanchet, V.; Bruner, B. D.; Burgy, F.; Camper, A.; Descamps, D.; Fabre, B.; Fedorov, N.; Gaudin, J.; Geoffroy, G.; Mikosch, J.; Patchkovskii, S.; Petit, S.; Ruchon, T.; Soifer, H.; Staedter, D.; Wilkinson, I.; Stolow, A.; Dudovich, N.; Mairesse, Y.

    2015-01-01

    High-order harmonic generation in polyatomic molecules generally involves multiple channels of ionization. Their relative contribution can be strongly influenced by the presence of resonances, whose assignment remains a major challenge for high-harmonic spectroscopy. Here we present a multi-modal approach for the investigation of unaligned polyatomic molecules, using SF6 as an example. We combine methods from extreme-ultraviolet spectroscopy, above-threshold ionization and attosecond metrology. Fragment-resolved above-threshold ionization measurements reveal that strong-field ionization opens at least three channels. A shape resonance in one of them is found to dominate the signal in the 20–26 eV range. This resonance induces a phase jump in the harmonic emission, a switch in the polarization state and different dynamical responses to molecular vibrations. This study demonstrates a method for extending high-harmonic spectroscopy to polyatomic molecules, where complex attosecond dynamics are expected. PMID:25608712

  1. Dynamics and scaling properties for a one-dimensional impact system with two periodically vibrating walls

    Science.gov (United States)

    Livorati, André L. P.

    2017-07-01

    We investigate the dynamics of a system composed of a particle suffering impacts between two heavy periodically vibrating walls. An original, nonlinear area preserving mapping is obtained. The control parameters of amplitude of perturbation and frequency of oscillation play an important role in the phase space, shaping the portion of chaotic seas, position of invariant curves and the amount of KAM islands. The study of the behavior of the root mean square velocity was made via analytical description and numerical simulations. We proposed scaling arguments to describe its dynamics and our results show remarkably good agreement between the theory and the simulations concerning a scaling invariance with respect to the control parameters. Also, an analysis of the diffusion coefficient confirms the validity of the scaling invariance, giving robustness to our modeling.

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

    Energy Technology Data Exchange (ETDEWEB)

    Rong Bao, E-mail: rongbao_nust@sina.com; Rui Xiaoting [Nanjing University of Science and Technology, Institute of Launch Dynamics (China); Tao Ling [Chinese Academy of Sciences (ASIPP), Institute of Plasma Physics (China)

    2012-11-15

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

  4. Dynamically avoiding fine-tuning the cosmological constant: the ''Relaxed Universe''

    Energy Technology Data Exchange (ETDEWEB)

    Bauer, Florian; Solà, Joan [High Energy Physics Group, Dept. ECM, and Institut de Ciències del Cosmos Univ. de Barcelona, Av. Diagonal 647, E-08028 Barcelona, Catalonia (Spain); Štefancić, Hrvoje, E-mail: fbauer@ecm.ub.es, E-mail: sola@ecm.ub.es, E-mail: shrvoje@thphys.irb.hr [Theoretical Physics Division, Rudjer Bošković Institute, PO Box 180, HR-10002 Zagreb (Croatia)

    2010-12-01

    We demonstrate that there exists a large class of F(R,G) action functionals of the scalar curvature and of the Gauß-Bonnet invariant which are able to relax dynamically a large cosmological constant (CC), whatever it be its starting value in the early universe. Hence, it is possible to understand, without fine-tuning, the very small current value Λ{sub 0} ∼ H{sub 0}{sup 2} of the CC as compared to its theoretically expected large value in quantum field theory and string theory. In our framework, this relaxation appears as a pure gravitational effect, where no ad hoc scalar fields are needed. The action involves a positive power of a characteristic mass parameter, M, whose value can be, interestingly enough, of the order of a typical particle physics mass of the Standard Model of the strong and electroweak interactions or extensions thereof, including the neutrino mass. The model universe emerging from this scenario (the ''Relaxed Universe'') falls within the class of the so-called ΛXCDM models of the cosmic evolution. Therefore, there is a ''cosmon'' entity X (represented by an effective object, not a field), which in this case is generated by the effective functional F(R,G) and is responsible for the dynamical adjustment of the cosmological constant. This model universe successfully mimics the essential past epochs of the standard (or ''concordance'') cosmological model (ΛCDM). Furthermore, it provides interesting clues to the coincidence problem and it may even connect naturally with primordial inflation.

  5. Excitations and relaxation dynamics in multiferroic GeV4S8 studied by terahertz and dielectric spectroscopy

    Science.gov (United States)

    Reschke, S.; Wang, Zhe; Mayr, F.; Ruff, E.; Lunkenheimer, P.; Tsurkan, V.; Loidl, A.

    2017-10-01

    We report on THz time-domain spectroscopy on multiferroic GeV4S8 , which undergoes orbital ordering at a Jahn-Teller transition at 30.5 K and exhibits antiferromagnetic order below 14.6 K. The THz experiments are complemented by dielectric experiments at audio and radio frequencies. We identify a low-lying excitation close to 0.5 THz, which is only weakly temperature dependent and probably corresponds to a molecular excitation within the electronic level scheme of the V4 clusters. In addition, we detect complex temperature-dependent behavior of a low-lying phononic excitation, closely linked to the onset of orbitally driven ferroelectricity. In the high-temperature cubic phase, which is paramagnetic and orbitally disordered, this excitation is of relaxational character becomes an overdamped Lorentzian mode in the orbitally ordered phase below the Jahn-Teller transition, and finally appears as well-defined phonon excitation in the antiferromagnetic state. Abrupt changes in the real and imaginary parts of the complex dielectric permittivity show that orbital ordering appears via a structural phase transition with strong first-order character and that the onset of antiferromagnetic order is accompanied by significant structural changes, which are of first-order character, too. Dielectric spectroscopy documents that at low frequencies, significant dipolar relaxations are present in the orbitally ordered, paramagnetic phase only. In contrast to the closely related GaV4S8 , this relaxation dynamics that most likely mirrors coupled orbital and polar fluctuations does not seem to be related to the dynamic processes detected in the THz regime.

  6. 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.

  7. Hierarchies of intramolecular vibration-rotation dynamical processes in acetylene up to 13,000 cm-1

    Science.gov (United States)

    Perry, David S.; Martens, Jonathan; Amyay, Badr; Herman, Michel

    2012-11-01

    The vibration-rotation dynamics of ? acetylene are computed from a spectroscopic Hamiltonian with 468 parameters fit to 19,582 vibration-rotation transitions up to 13,000 cm-1 of vibrational energy. In this energy range, both the bending and the CH stretching vibrations can reach large amplitudes, but the maximum energy remains below the threshold for isomerization to vinylidene. In contrast to the behavior at energies below 5000 cm-1 [Mol. Phys. 108, 1115 (2010)], excitation of single bright states leads, in almost all cases, to computed intramolecular vibrational redistribution (IVR) that is irreversible on the timescales investigated. Hierarchies of IVR processes on timescales ranging from 20 fs to 20 ps result when different bright states are excited. Different parts of the vibrational quantum number space are explored as a result of the four different classes of coupling terms: vibrational l-type resonance, anharmonic resonances, the rotational l-type resonance, and Coriolis couplings. The initial IVR rates are very different depending on whether the bright states are bending states or stretching states, normal modes or local modes, edge states or interior states. However, the rates of the rotationally mediated couplings do not depend substantially on these distinctions.

  8. Nonlinear dynamic analysis of single-sided and single-mass crushing system under impact and vibration

    Directory of Open Access Journals (Sweden)

    Suhuan NI

    2017-10-01

    Full Text Available To research and develop efficient vibrating type crusher, a single-sided dynamic model is established for the impact and vibration crushing system, and the differential equation of vibration is set up with Newton's law for dynamic analysis. By making amplitude frequency curve, hysteretic impact force curve and energy absorption curve, the influence of which on the system response is analyzed. Based on the conclusion and using numerical method, the primary forced resonance of the system is calculated, and the time history of displacement, velocity and acceleration is obtained, showing that the motion mass movement is not a simple harmonic motion, the nonlinear impact force is one of the factors that influences the vibration system, and the influence rules of clearance, vibration frequency on the amplitude frequency curve, impact force and energy absorption are also obtained. The gap between the material and the broken head should be kept as small as possible so as to achieve a better crushing effect with a smaller excitation force, and the system is best to work in the main resonant area to get a big impact. The research result provides reference for further study of rules and mechanism of the vibration systems.

  9. Structure, stability, dynamics, high-field relaxivity and ternary-complex formation of a new tris(aquo) gadolinium complex.

    Science.gov (United States)

    Nonat, Aline; Fries, Pascal H; Pécaut, Jacques; Mazzanti, Marinella

    2007-01-01

    The tripodal hexadentate picolinate ligand dpaa3- (H3dpaa=N,N'-bis[(6-carboxypyridin-2-yl)methyl]glycine) has been synthesised. It can form 1:1 and 1:2 lanthanide/ligand complexes. The crystal structure of the bis(aquo) lutetium complex [Lu(dpaa)(H2O)2] has been determined by X-ray diffraction studies. The number of water molecules was determined by luminescence lifetime studies of the terbium and europium complexes. The tris(aquo) terbium complex shows a fairly high luminescence quantum yield (22 %). The [Gd(dpaa)(H2O)3] complex displays a high water solubility and an increased stability (pGd=12.3) with respect to the analogous bis(aquo) complex [Gd(tpaa)(H2O)2] (pGd=11.2). Potentiometric and relaxometric studies show the formation of a soluble GdIII hydroxo complex at high pH values. A unique aquohydroxo gadolinium complex has been isolated and its crystal structure determined. This complex crystallises as a 1D polymeric chain consisting of square-shaped tetrameric units. In heavy water, the [Gd(dpaa)-(D2O)3] complex shows a quite high HOD proton relaxivity at high field (11.93 s(-1) mM(-1) at 200 MHz and 298 K) because of the three inner-sphere water molecules. The formation of ternary complexes with physiological anions has been monitored by relaxometric studies, which indicate that even under conditions favourable to the formation of adducts with oxyanions, the mean relaxivity remains higher than those of most of the currently used commercial contrast agents except for the citrate. However, the measured relaxivity (r1=7.9 s(-1) mM(-1)) in a solution containing equimolar concentrations of [Gd(dpaa)(D2O)3] and citrate is still high. The interaction with albumin has been investigated by relaxometric and luminescence studies. Finally, a new versatile method to unravel the geometric and dynamic molecular factors that explain the high-field relaxivities has been developed. This approach uses a small, uncharged non-coordinating probe solute, the outer

  10. Ultrafast studies of photodissociation in solution: Dissociation, recombination and relaxation

    Energy Technology Data Exchange (ETDEWEB)

    King, Jason Christopher [Univ. of California, Berkeley, CA (United States)

    1995-05-01

    Photodissociation of M(CO)6 (M=Cr,Mo,W) and the formation of solvated M(CO)5•S complex was studied in cyclohexane; rate-limiting step is vibrational energy relaxation from the new bond to the solvent. For both M=Cr and Mo, the primary relaxation occurs in 18 ps; for Cr, there is an additional vibrational relaxation (150 ps time scale) of a CO group poorly coupled to other modes. Relaxation of M=W occurs in 42 ps; several possible mechanisms for the longer cooling are discussed. Vibrational relaxation is also investigated for I2- and IBr- in nonpolar and slightly polar solvents. Attempts were made to discover the mechanism for the fast energy transfer in nonpolar solvent. The longer time scale dynamics of I3- and IBr2- were also studied; both formed a metastable complex following photodissociation and 90-95% return to ground state in 100 ps, implying a barrier to recombination of 4.3 kcal/mol and a barrier to escape of ≥5.5 kcal/mol. The more complex photochemistry of M3(CO)12 (M=Fe,Ru) is also investigated, using visible and ultraviolet radiations, dissociation, geminate recombination, vibrational relaxation, and bridging structures and their reactions were studied. Attempts were made to extend ultrafast spectroscopy into the mid-infrared, but signal-to-noise was poor.

  11. [The influence of CO2 molecular relaxation dynamics on photoacoustic signal in near infrared (NIR) range].

    Science.gov (United States)

    Li, Jin-song; Liu, Kun; Zhang, Wei-jun; Chen, Wei-dong; Gao, Xiao-ming

    2008-09-01

    Photoacoustic spectroscopy (PAS) based on tunable diode laser (TDLPAS) is a widely recognised method for its excellent performance in trace gas monitoring and spectral analysis. This spectral technique provides many advantages such as high selectivity and sensitivity, on-line, real time and contactless measurements in a compact experimental arrangement. In the present paper, a resonant PA spectrometer based on a low-power near infrared distributed feedback (DFB) diode laser and a home-made resonant PA cell operating on its first longitudinal mode is developed, and the PA system has the advantage of simple experimental setup, easy operation, and low-cost, room temperature operating, etc. By investigating the performances of the PA cell at first, a good agreement was achieved between experimental and theoretical results; we have systematically investigated the influence of molecular relaxation effect on the PA detection of CO2 molecule near 1.573 microm, and presented the relevant analysis in theory. The research result shows that the detection sensitivity of the system based on PAS technique can be effectively improved by using the molecular relaxation effect.

  12. 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.

  13. 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].

  14. 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.

  15. 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.

  16. Nonlinear transition dynamics in a time-delayed vibration isolator under combined harmonic and stochastic excitations

    Science.gov (United States)

    Yang, Tao; Cao, Qingjie

    2017-04-01

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

  17. Primary α and secondary β relaxation dynamics of meta-toluidine in the liquid state investigated by broadband dielectric spectroscopy

    Science.gov (United States)

    Švajdlenková, H.; Ruff, A.; Lunkenheimer, P.; Loidl, A.; Bartoš, J.

    2017-08-01

    We report a broadband dielectric spectroscopic (BDS) study on the clustering fragile glass-former meta-toluidine (m-TOL) from 187 K up to 289 K over a wide frequency range of 10-3-109 Hz with focus on the primary α relaxation and the secondary β relaxation above the glass temperature Tg. The broadband dielectric spectra were fitted by using the Havriliak-Negami (HN) and Cole-Cole (CC) models. The β process disappearing at Tβ,disap = 1.12Tg exhibits non-Arrhenius dependence fitted by the Vogel-Fulcher-Tamman-Hesse equation with T0βVFTH in accord with the characteristic differential scanning calorimetry (DSC) limiting temperature of the glassy state. The essential feature of the α process consists in the distinct changes of its spectral shape parameter βHN marked by the characteristic BDS temperatures TB1βHN and TB2βHN. The primary α relaxation times were fitted over the entire temperature and frequency range by several current three-parameter up to six-parameter dynamic models. This analysis reveals that the crossover temperatures of the idealized mode coupling theory model (TcMCT), the extended free volume model (T0EFV), and the two-order parameter (TOP) model (Tmc) are close to TB1βHN, which provides a consistent physical rationalization for the first change of the shape parameter. In addition, the other two characteristic TOP temperatures T0TOP and TA are coinciding with the thermodynamic Kauzmann temperature TK and the second change of the shape parameter at around TB2βHN, respectively. These can be related to the onset of the liquid-like domains in the glassy state or the disappearance of the solid-like domains in the normal liquid state.

  18. Explicit calculation of nuclear-magnetic-resonance relaxation rates in small pores to elucidate molecular-scale fluid dynamics

    Science.gov (United States)

    Faux, D. A.; McDonald, P. J.

    2017-03-01

    Nuclear-magnetic-resonance (NMR) spin-lattice (T1-1) and spin-spin (T2-1) relaxation rate measurements can act as effective nondestructive probes of the nanoscale dynamics of 1H spins in porous media. In particular, fast-field-cycling T1-1 dispersion measurements contain information on the dynamics of diffusing spins over time scales spanning many orders of magnitude. Previously published experimental T1-1 dispersions from a plaster paste, synthetic saponite, mortar, and oil-bearing shale are reanalyzed using a model and associated theory which describe the relaxation rate contributions due to the interaction between spin ensembles in quasi-two-dimensional pores. Application of the model yields physically meaningful diffusion correlation times for all systems. In particular, the surface diffusion correlation time and the surface desorption time take similar values for each system, suggesting that surface mobility and desorption are linked processes. The bulk fluid diffusion correlation time is found to be two to five times the value for the pure liquid at room temperature for each system. Reanalysis of the oil-bearing shale yields diffusion time constants for both the oil and water constituents. The shale is found to be oil wetting and the water T1-1 dispersion is found to be associated with aqueous Mn2 + paramagnetic impurities in the bulk water. These results escalate the NMR T1-1 dispersion measurement technique as the primary probe of molecular-scale dynamics in porous media yielding diffusion parameters and a wealth of information on pore morphology.

  19. Correlation of finite-element structural dynamic analysis with measured free vibration characteristics for a full-scale helicopter fuselage

    Science.gov (United States)

    Kenigsberg, I. J.; Dean, M. W.; Malatino, R.

    1974-01-01

    The correlation achieved with each program provides the material for a discussion of modeling techniques developed for general application to finite-element dynamic analyses of helicopter airframes. Included are the selection of static and dynamic degrees of freedom, cockpit structural modeling, and the extent of flexible-frame modeling in the transmission support region and in the vicinity of large cut-outs. The sensitivity of predicted results to these modeling assumptions are discussed. Both the Sikorsky Finite-Element Airframe Vibration analysis Program (FRAN/Vibration Analysis) and the NASA Structural Analysis Program (NASTRAN) have been correlated with data taken in full-scale vibration tests of a modified CH-53A helicopter.

  20. Contrasting dynamics of fragile and non-fragile polyalcohols through the glass, and dynamical, transitions: A comparison of neutron scattering and dielectric relaxation data for sorbitol and glycerol.

    Science.gov (United States)

    Migliardo, F; Angell, C A; Magazù, S

    2017-01-01

    Glycerol and sorbitol are glass-forming hydrogen-bonded systems characterized by intriguing properties which make these systems very interesting also from the applications point of view. The goal of this work is to relate the hydrogen-bonded features, relaxation dynamics, glass transition properties and fragility of these systems, in particular to seek insight into their very different liquid fragilities. The comparison between glycerol and sorbitol is carried out by collecting the elastic incoherent neutron scattering (EINS) intensity as a function of temperature and of the instrumental energy resolution. Intensity data vs temperature and resolution are analyzed in terms of thermal restraint and Resolution Elastic Neutron Scattering (RENS) approaches. The number of OH groups, which are related to the connecting sites, is a significant parameter both in the glass transition and in the dynamical transition. On the other hand, the disordered nature of sorbitol is confirmed by the existence of different relaxation processes. From the applications point of view, glycerol and sorbitol have remarkable bioprotectant properties which make these systems useful in different technological and industrial fields. Furthermore, polyols are rich in glassforming liquid phenomenology and highly deserving of study in their own right. The comparison of EINS and calorimetric data on glycerol and sorbitol helps provide a connection between structural relaxation, dynamical transition, glass transition, and fragility. The evaluation of the inflection point in the elastic intensity behavior as a function of temperature and instrumental energy resolution provides a confirmation of the validity of the RENS approach. This article is part of a Special Issue entitled "Science for Life" Guest Editor: Dr. Austen Angell, Dr. Salvatore Magazù and Dr. Federica Migliardo. Copyright © 2016. Published by Elsevier B.V.

  1. Collective dynamic dipole moment and orientation fluctuations, cooperative hydrogen bond relaxations, and their connections to dielectric relaxation in ionic acetamide deep eutectics: Microscopic insight from simulations.

    Science.gov (United States)

    Das, Suman; Biswas, Ranjit; Mukherjee, Biswaroop

    2016-08-28

    The paper reports a detailed simulation study on collective reorientational relaxation, cooperative hydrogen bond (H-bond) fluctuations, and their connections to dielectric relaxation (DR) in deep eutectic solvents made of acetamide and three uni-univalent electrolytes, lithium nitrate (LiNO3), lithium bromide (LiBr), and lithium perchlorate (LiClO4). Because cooperative H-bond fluctuations and ion migration complicate the straightforward interpretation of measured DR timescales in terms of molecular dipolar rotations for these conducting media which support extensive intra- and inter-species H-bonding, one needs to separate out the individual components from the overall relaxation for examining the microscopic origin of various timescales. The present study does so and finds that reorientation of ion-complexed acetamide molecules generates relaxation timescales that are in sub-nanosecond to nanosecond range. This explains in molecular terms the nanosecond timescales reported by recent giga-Hertz DR measurements. Interestingly, the simulated survival timescale for the acetamide-Li(+) complex has been found to be a few tens of nanosecond, suggesting such a cation-complexed species may be responsible for a similar timescale reported by mega-Hertz DR measurements of acetamide/potassium thiocyanate deep eutectics near room temperature. The issue of collective versus single particle relaxation is discussed, and jump waiting time distributions are determined. Dependence on anion-identity in each of the cases has been examined. In short, the present study demonstrates that assumption of nano-sized domain formation is not required for explaining the DR detected nanosecond and longer timescales in these media.

  2. Spin dynamics and relaxation in the classical-spin Kondo-impurity model beyond the Landau-Lifschitz-Gilbert equation

    Science.gov (United States)

    Sayad, Mohammad; Potthoff, Michael

    2015-11-01

    The real-time dynamics of a classical spin in an external magnetic field and local exchange coupled to an extended one-dimensional system of non-interacting conduction electrons is studied numerically. Retardation effects in the coupled electron-spin dynamics are shown to be the source for the relaxation of the spin in the magnetic field. Total energy and spin is conserved in the non-adiabatic process. Approaching the new local ground state is therefore accompanied by the emission of dispersive wave packets of excitations carrying energy and spin and propagating through the lattice with Fermi velocity. While the spin dynamics in the regime of strong exchange coupling J is rather complex and governed by an emergent new time scale, the motion of the spin for weak J is regular and qualitatively well described by the Landau-Lifschitz-Gilbert (LLG) equation. Quantitatively, however, the full quantum-classical hybrid dynamics differs from the LLG approach. This is understood as a breakdown of weak-coupling perturbation theory in J in the course of time. Furthermore, it is shown that the concept of the Gilbert damping parameter is ill-defined for the case of a one-dimensional system.

  3. Effects of iodine on the relaxation dynamics of a photoexcited I(-)(H(2)O)(4) cluster.

    Science.gov (United States)

    Sheu, Wen-Shyan; Chiou, Mong-Feng

    2013-12-27

    The Born-Oppenheimer molecular dynamics are used to examine the relaxation dynamics of the charge-transfer-to-solvent (CTTS) photoexcited electron in I(-)(H2O)4. The dynamics are initiated from the C1' cluster configuration, which contains a dangling water molecule. The iodine atom is found to exert a repulsive force on the photoexcited electron at the beginning but an attractive force at later times of the simulation. This dual repulsion-and-attraction role of the iodine atom is found to be dependent on the ratio of the iodine-electron distance to the radius of gyration of the excited electron, d/r. In the region of d/r ∼1.0, the iodine can exert an attractive force on the excited electron due to the induced dipole moment of iodine. However, at large iodine-electron distances, the iodine-electron interaction becomes very weak, and as a result, this attractive force is expected to fade away. Due to the heavy mass of the iodine atom, the evolution of the iodine-electron distance is driven by the motion of solvent molecules and not iodine itself. The dangling water molecules and the dipolar field of water molecules are also important in the solvent dynamics. The influence of temperature on the iodine effects and the experimental implications of the findings are also discussed.

  4. Dynamical transition in molecular glasses and proteins observed by spin relaxation of nitroxide spin probes and labels

    Science.gov (United States)

    Golysheva, Elena A.; Shevelev, Georgiy Yu.; Dzuba, Sergei A.

    2017-08-01

    In glassy substances and biological media, dynamical transitions are observed in neutron scattering that manifests itself as deviations of the translational mean-squared displacement, , of hydrogen atoms from harmonic dynamics. In biological media, the deviation occurs at two temperature intervals, at ˜100-150 K and at ˜170-230 K, and it is attributed to the motion of methyl groups in the former case and to the transition from harmonic to anharmonic or diffusive motions in the latter case. In this work, electron spin echo (ESE) spectroscopy—a pulsed version of electron paramagnetic resonance—is applied to study the spin relaxation of nitroxide spin probes and labels introduced in molecular glass former o-terphenyl and in protein lysozyme. The anisotropic contribution to the rate of the two-pulse ESE decay, ΔW, is induced by spin relaxation appearing because of restricted orientational stochastic molecular motion; it is proportional to τc, where is the mean-squared angle of reorientation of the nitroxide molecule around the equilibrium position and τc is the correlation time of reorientation. The ESE time window allows us to study motions with τc τc temperature dependence shows a transition near 240 K, which is in agreement with the literature data on . For spin probes of essentially different size, the obtained data were found to be close, which evidences that motion is cooperative, involving a nanocluster of several neighboring molecules. For the dry lysozyme, the τc values below 260 K were found to linearly depend on the temperature in the same way as it was observed in neutron scattering for . As spin relaxation is influenced only by stochastic motion, the harmonic motions seen in ESE must be overdamped. In the hydrated lysozyme, ESE data show transitions near 130 K for all nitroxides, near 160 K for the probe located in the hydration layer, and near 180 K for the label in the protein interior. For this system, the two latter transitions are not

  5. Dielectric dispersion, relaxation dynamics and thermodynamic studies of Beta-Alanine in aqueous solutions using picoseconds time domain reflectometry

    Science.gov (United States)

    Vinoth, K.; Ganesh, T.; Senthilkumar, P.; Sylvester, M. Maria; Karunakaran, D. J. S. Anand; Hudge, Praveen; Kumbharkhane, A. C.

    2017-09-01

    The aqueous solution of beta-alanine characterised and studied by their dispersive dielectric properties and relaxation process in the frequency domain of 10×106 Hz to 30×109 Hz with varying concentration in mole fractions and temperatures. The molecular interaction and dielectric parameters are discussed in terms of counter-ion concentration theory. The static permittivity (ε0), high frequency dielectric permittivity (ε∞) and excess dielectric parameters are accomplished by frequency depended physical properties and relaxation time (τ). Molecular orientation, ordering and correlation factors are reported as confirmation of intermolecular interactions. Ionic conductivity and thermo dynamical properties are concluded with the behaviour of the mixture constituents. Solute-solvent, solute-solute interaction, structure making and breaking abilities of the solute in aqueous medium are interpreted. Fourier Transform Infrared (FTIR) spectra of beta- alanine single crystal and liquid state have been studied. The 13C Nuclear Magnetic Resonance (NMR) spectral studies give the signature for resonating frequencies and chemical shifts of beta-alanine.

  6. Concentration regimes of biopolymers xanthan, tara, and clairana, comparing dynamic light scattering and distribution of relaxation time.

    Directory of Open Access Journals (Sweden)

    Patrícia D Oliveira

    Full Text Available The aim of this work was to evaluate the utilization of analysis of the distribution of relaxation time (DRT using a dynamic light back-scattering technique as alternative method for the determination of the concentration regimes in aqueous solutions of biopolymers (xanthan, clairana and tara gums by an analysis of the overlap (c* and aggregation (c** concentrations. The diffusion coefficients were obtained over a range of concentrations for each biopolymer using two methods. The first method analysed the behaviour of the diffusion coefficient as a function of the concentration of the gum solution. This method is based on the analysis of the diffusion coefficient versus the concentration curve. Using the slope of the curves, it was possible to determine the c* and c** for xanthan and tara gum. However, it was not possible to determine the concentration regimes for clairana using this method. The second method was based on an analysis of the DRTs, which showed different numbers of relaxation modes. It was observed that the concentrations at which the number of modes changed corresponded to the c* and c**. Thus, the DRT technique provided an alternative method for the determination of the critical concentrations of biopolymers.

  7. 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.

  8. Dielectric relaxation dynamics and AC conductivity scaling of metal-organic framework (MOF-5) based polymer electrolyte nanocomposites incorporated with ionic liquid

    Science.gov (United States)

    Dutta, Rituraj; Kumar, A.

    2017-10-01

    Dielectric relaxation dynamics and AC conductivity scaling of a metal-organic framework (MOF-5) based poly (vinylidene fluoride-co-hexafluoropropylene) (PVdf-HFP) incorporated with 1-Butyl-3-methylimidazolium hexafluorophosphate have been studied over a frequency range of 40 Hz-5 MHz and in the temperature range of 300 K-380 K. High values of dielectric permittivity (~{{\\varepsilon }\\prime} ) having strong dispersion are obtained at low frequency because of interfacial polarization. The real part of the dielectric modulus spectra (M‧) shows no prominent peak, whereas the imaginary part (M″) shows certain peaks, with a reduction in relaxation time (τ) that can be attributed to a non-Debye relaxation mechanism. The spectra also depict both concentration- and temperature-independent scaling behavior. The power law dependent variation of AC conductivity follows the jump relaxation model and reveals activated ion hopping over diffusion barriers. The value of the frequency exponent is observed to decrease with increasing concentration of ionic liquid, indicating the forward hopping of ions in the relaxation process. The AC conductivity scaling curves at different temperatures also depict the temperature-independent relaxation dynamics.

  9. Sensitivity of combustion driven structural dynamics and damage to thermo-acoustic instability: Combustion-acoustics-vibration

    NARCIS (Netherlands)

    Altunlu, A.C.; van der Hoogt, Peter; de Boer, Andries

    2013-01-01

    The dynamic combustion process generates high amplitude pressure oscillations due to the thermo-acoustic instabilities, which are excited within the gas turbine. The combustion instabilities have a significant destructive impact on the life of the liner material due to the high cyclic vibration

  10. 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.

  11. 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.

  12. Photovoltaic Properties and Ultrafast Plasmon Relaxation Dynamics of Diamond-Like Carbon Nanocomposite Films with Embedded Ag Nanoparticles

    DEFF Research Database (Denmark)

    Tamulevičius, Sigitas; Meškinis, Šarūnas; Peckus, Domantas

    2017-01-01

    Ultrafast relaxation dynamics of diamond-like carbon (DLC) films with embedded Ag nanoparticles (DLC:Ag) and photovoltaic properties of heterojunctions consisting of DLC:Ag and crystalline silicon (DLC:Ag/Si) were investigated by means of transient absorption (TAS) spectroscopy and photovoltaic...... measurements. The heterojunctions using both p type and n type silicon were studied. It was found that TAS spectra of DLC:Ag films were dependent on the used excitation wavelength. At wavelengths where Ag nanoparticles absorbed light most intensively, only DLC signal was registered. This result is in good...... was explained as a result of trapping of the photoexcited hot charge carriers in DLC matrix. The negative photovoltaic effect was observed for DLC:Ag/p-Si heterostructures and positive (“conventional”) for DLC:Ag/n-Si ones. It was explained by the excitation of hot plasmonic holes in the Ag nanoparticles...

  13. A procedure to estimate the dynamic damped behavior of fiber reinforced composite beams submitted to flexural vibrations

    Directory of Open Access Journals (Sweden)

    Volnei Tita

    2001-10-01

    Full Text Available This work proposes a procedure to estimate the dynamic damped behavior of fiber reinforced composite beams in flexural vibrations. A set of experimental dynamic tests were carried out in order to investigate the natural frequencies and modal shapes. These results are used to evaluate the damping factors by the program FREQ. These damping factors are then used as input to a damped dynamic analysis by the Finite Element Method, using Rayleigh Model. A good agreement between theoretical and experimental results was obtained. Thus, it became possible to validate the proposed procedure to evaluate dynamic damped behavior of composite beams.

  14. Dynamics of photoexcited carrier relaxation and recombination in CdTe/CdS thin films

    Energy Technology Data Exchange (ETDEWEB)

    Levi, D.H.; Fluegel, B.D.; Ahrenkiel, R.K. [National Renewable Energy Lab., Golden, CO (United States)] [and others

    1996-05-01

    Efficiency-limiting defects in photovoltaic devices are readily probed by time-resolved spectroscopy. This paper presents the first direct optical measurements of the relaxation and recombination pathways of photoexcited carriers in the CdS window layer of CdTe/CdS polycrystalline thin films. Femtosecond time-resolved pump/probe measurements indicate the possible existence of a two-phase CdS/CdSTe layer, rather than a continuously graded alloy layer at the CdTe/CdS interface. Complementary time-resolved photoluminescence (PL) measurements show that the photoexcited carriers are rapidly captured by deep-level defects. The temporal and density-dependent properties of the photoluminescence prove that the large Stokes shift of the PL relative to the band edge is due to strong phonon coupling to deep-level defects in CdS. The authors suggest that modifications in the CdS processing may enhance carrier collection efficiency in the blue spectral region.

  15. Redox-controlled backbone dynamics of human cytochrome c revealed by {sup 15}N NMR relaxation measurements

    Energy Technology Data Exchange (ETDEWEB)

    Sakamoto, Koichi [Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810 (Japan); Kamiya, Masakatsu [Graduate School of Life Science, Hokkaido University, Sapporo 060-0810 (Japan); Faculty of Advanced Life Science, Hokkaido University, Sapporo 060-0810 (Japan); Uchida, Takeshi [Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810 (Japan); Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810 (Japan); Kawano, Keiichi [Graduate School of Life Science, Hokkaido University, Sapporo 060-0810 (Japan); Faculty of Advanced Life Science, Hokkaido University, Sapporo 060-0810 (Japan); Ishimori, Koichiro, E-mail: koichiro@sci.hokudai.ac.jp [Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810 (Japan); Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810 (Japan)

    2010-07-23

    Research highlights: {yields} The dynamic parameters for the backbone dynamics in Cyt c were determined. {yields} The backbone mobility of Cyt c is highly restricted due to the covalently bound heme. {yields} The backbone mobility of Cyt c is more restricted upon the oxidation of the heme. {yields} The redox-dependent dynamics are shown in the backbone of Cyt c. {yields} The backbone dynamics of Cyt c would regulate the electron transfer from Cyt c. -- Abstract: Redox-controlled backbone dynamics in cytochrome c (Cyt c) were revealed by 2D {sup 15}N NMR relaxation experiments. {sup 15}N T{sub 1} and T{sub 2} values and {sup 1}H-{sup 15}N NOEs of uniformly {sup 15}N-labeled reduced and oxidized Cyt c were measured, and the generalized order parameters (S{sup 2}), the effective correlation time for internal motion ({tau}{sub e}), the {sup 15}N exchange broadening contributions (R{sub ex}) for each residue, and the overall correlation time ({tau}{sub m}) were estimated by model-free dynamics formalism. These dynamic parameters clearly showed that the backbone dynamics of Cyt c are highly restricted due to the covalently bound heme that functions as the stable hydrophobic core. Upon oxidation of the heme iron in Cyt c, the average S{sup 2} value was increased from 0.88 {+-} 0.01 to 0.92 {+-} 0.01, demonstrating that the mobility of the backbone is further restricted in the oxidized form. Such increases in the S{sup 2} values were more prominent in the loop regions, including amino acid residues near the thioether bonds to the heme moiety and positively charged region around Lys87. Both of the regions are supposed to form the interaction site for cytochrome c oxidase (CcO) and the electron pathway from Cyt c to CcO. The redox-dependent mobility of the backbone in the interaction site for the electron transfer to CcO suggests an electron transfer mechanism regulated by the backbone dynamics in the Cyt c-CcO system.

  16. 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...... 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...

  17. Efficient Vibrational Energy Transfer through Covalent Bond in Indigo Carmine Revealed by Nonlinear IR Spectroscopy.

    Science.gov (United States)

    He, Xuemei; Yu, Pengyun; Zhao, Juan; Wang, Jianping

    2017-10-12

    Ultrafast vibrational relaxation and structural dynamics of indigo carmine in dimethyl sulfoxide were examined using femtosecond pump-probe infrared and two-dimensional infrared (2D IR) spectroscopies. Using the intramolecularly hydrogen-bonded C═O and delocalized C═C stretching modes as infrared probes, local structural and dynamical variations of this blue dye molecule were observed. Energy relaxation of the vibrationally excited C═O stretching mode was found to occur through covalent bond to the delocalized aromatic vibrational modes on the time scale of a few picoseconds or less. Vibrational quantum beating was observed in magic-angle pump-probe, anisotropy, and 2D IR cross-peak dynamics, showing an oscillation period of ca. 1010 fs, which corresponds to the energy difference between the C═O and C═C transition frequency (33 cm-1). This confirms a resonant vibrational energy transfer happened between the two vibrators. However, a more efficient energy-accepting mode of the excited C═O stretching was believed to be a nearby combination and/or overtone mode that is more tightly connected to the C═O species. On the structural aspect, dynamical-time-dependent 2D IR spectra reveal an insignificant inhomogeneous contribution to time-correlation relaxation for both the C═O and C═C stretching modes, which is in agreement with the generally believed structural rigidity of such conjugated molecules.

  18. A Numerical Study of Automated Dynamic Relaxation for Nonlinear Static Tensioned Structures.

    Science.gov (United States)

    1987-10-01

    1.6 MICROCOPY RESOL.UTION TEST CHART NATION& BIAEA~i OF STANDARDS- 1963 -A FILE COPY N- 1778 October 1987 By TA. Shugar,NC ELSponsored by Director...E.L.; Yaun, K.; and Dickens, J.M. (1982). "Dynamic analysis by direct superposition of Ritz vectors," Earthquake Engineering and Struc- tural Dynamics...New Orleans, LA: PWO. Sigonella. Sicily : PWO. South Weymuouth. MIA: SCE. Barbers Point. IllI: Sec Ofth. Kingsville. TX; Whiting Fld. PWO. Milton. 1:1

  19. 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.

  20. Rotational Dependence of Intramolecular Dynamics in Acetylene at Low Vibrational Excitation as Deduced from High Resolution Spectroscopy

    Science.gov (United States)

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

    2010-06-01

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

  1. Crossover from Rouse dynamics to the α-relaxation in poly (vinyl ...

    Indian Academy of Sciences (India)

    The results establish the simultaneous existence of a generic sublinear diffusion regime which underlies the -process in addition to the Rouse process. Both regimes are separated by a well-defined dynamic crossover. From that the size of the Gaussian blobs making up the Rouse model is determined directly. The glassy ...

  2. 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...

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

    Science.gov (United States)

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

    2015-09-28

    For over a century, vibrational spectroscopy has enhanced the study of materials. Yet, assignment of particular molecular motions to vibrational excitations has relied on indirect methods. Here, we demonstrate that applying group theoretical methods to the dynamic pair distribution function analysis of neutron scattering data provides direct access to the individual atomic displacements responsible for these excitations. Applied to the molecule-based frustrated magnet with a potential magnetic valence-bond state, LiZn2Mo3O8, this approach allows direct assignment of the constrained rotational mode of Mo3O13 clusters and internal modes of MoO6 polyhedra. We anticipate that coupling this well known data analysis technique with dynamic pair distribution function analysis will have broad application in connecting structural dynamics to physical properties in a wide range of molecular and solid state systems.

  4. An experimental study of vibration based energy harvesting in dynamically tailored structures with embedded acoustic black holes

    Science.gov (United States)

    Zhao, Liuxian; Conlon, Stephen C.; Semperlotti, Fabio

    2015-06-01

    In this paper, we present an experimental investigation on the energy harvesting performance of dynamically tailored structures based on the concept of embedded acoustic black holes (ABHs). Embedded ABHs allow tailoring the wave propagation characteristics of the host structure creating structural areas with extreme levels of energy density. Experiments are conducted on a tapered plate-like aluminum structure with multiple embedded ABH features. The dynamic response of the structure is tested via laser vibrometry in order to confirm the vibration localization and the passive wavelength sweep characteristic of ABH embedded tapers. Vibrational energy is extracted from the host structure and converted into electrical energy by using ceramic piezoelectric discs bonded on the ABHs and shunted on an external electric circuit. The energy harvesting performance is investigated both under steady state and transient excitation. The experimental results confirm that the dynamic tailoring produces a drastic increase in the harvested energy independently from the nature of the excitation input.

  5. Hydrogen Bonds and the Vibrational Modes of Water at Interfaces: ab-initio Molecular Dynamics meets Neutron Scattering

    Science.gov (United States)

    Kumar, Nitin; Neogi, Sanghamitra; Kent, Paul; Bandura, Andrei; Kubicki, James; Wesolowski, David; Sofo, Jorge

    2008-03-01

    We study the vibrational density of states (VDOS) of a thin water layer on the rutile (110) surface. The VDOS is obtained from the velocity-velocity autocorrelation function calculated from trajectories of large scale ab-initio molecular dynamics simulations. The rutile surface induces a shift to lower frequencies of the stretching modes with respect to pure water. The water vapor surface shows a peak at the vibrational frequency of free hydroxyls. Overall, the average stretching mode vibrational frequency increases with decreasing hydrogen bonding density. This density depends strongly on temperature. The water dissociation percentage at the surface can be correlated with the ratio between the weights of the stretching and the bending modes. Our results are in good agreement with inelastic neutron scattering measurements done on wet titania nanoparticles.

  6. Relaxation dynamics of a driven two-level system coupled to a Bose–Einstein condensate: application to quantum dot-dipolar exciton gas hybrid systems

    Science.gov (United States)

    Kovalev, Vadim M.; Tse, Wang-Kong

    2017-11-01

    We develop a microscopic theory for the relaxation dynamics of an optically pumped two-level system (TLS) coupled to a bath of weakly interacting Bose gas. Using Keldysh formalism and diagrammatic perturbation theory, expressions for the relaxation times of the TLS Rabi oscillations are derived when the boson bath is in the normal state and the Bose–Einstein condensate (BEC) state. We apply our general theory to consider an irradiated quantum dot coupled with a boson bath consisting of a two-dimensional dipolar exciton gas. When the bath is in the BEC regime, relaxation of the Rabi oscillations is due to both condensate and non-condensate fractions of the bath bosons for weak TLS-light coupling and pre dominantly due to the non-condensate fraction for strong TLS-light coupling. Our theory also shows that a phase transition of the bath from the normal to the BEC state strongly influences the relaxation rate of the TLS Rabi oscillations. The TLS relaxation rate is approximately independent of the pump field frequency and monotonically dependent on the field strength when the bath is in the low-temperature regime of the normal phase. Phase transition of the dipolar exciton gas leads to a non-monotonic dependence of the TLS relaxation rate on both the pump field frequency and field strength, providing a characteristic signature for the detection of BEC phase transition of the coupled dipolar exciton gas.

  7. Dissolution Dynamic Nuclear Polarization of Non-Self-Glassing Agents: Spectroscopy and Relaxation of Hyperpolarized [1-13C]Acetate

    DEFF Research Database (Denmark)

    Flori, Alessandra; Liserani, Matteo; Bowen, Sean

    2015-01-01

    -self-glassing agents: the solid-state polarization dynamics of different formulations and the effect of the paramagnetic agent (trityl radical) on the pattern of polarization and the relaxation profile were extensively analyzed. We quantified the effects of the glassing agent and Gd3+-chelate on DNP performance...

  8. 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.

  9. 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.

  10. Ultrafast relaxation dynamics of phosphine-protected, rod-shaped Au20 clusters: interplay between solvation and surface trapping.

    Science.gov (United States)

    Zhou, Meng; Long, Saran; Wan, Xiankai; Li, Yang; Niu, Yingli; Guo, Qianjin; Wang, Quan-Ming; Xia, Andong

    2014-09-14

    The exact interaction between Au cores and surface ligands remains largely unknown because of the complexity of the structure and chemistry of ligand/Au-core interfaces in ligand-protected Au nanoclusters (AuNCs), which are commonly found in many organic-inorganic complexes. Here, femtosecond transient absorption measurement of the excited-state dynamics of a newly synthesized phosphine-protected cluster [Au20(PPhpy2)10Cl4]Cl2 (1) is reported. Intramolecular charge transfer (ICT) from the Au core to the peripheral ligands was identified. Furthermore, we found that solvation strongly affected ICT at ligand/Au-core interfaces while by choosing several typical alcoholic solvents with different intrinsic solvation times, we successfully observed that excited-state relaxation dynamics together with displacive excited coherent oscillation of Au20 clusters were significantly modulated through the competition between solvation and surface trapping. The results provide a fundamental understanding of the structure-property relationships of the solvation-dependent core-shell interaction of AuNCs for the potential applications in catalysis, sensing and nanoelectronics.

  11. Crossover from Rouse dynamics to the α-relaxation in poly(vinyl ...

    Indian Academy of Sciences (India)

    variable Wl4. This turns out to be Q-dependent for Q ≥ QR = 0.11 Å−1 [14]. Similar deviations from the Rouse model have been previously reported for other polymers [16–18]. The PVE chain dynamics is thus Rouse-like for Q < QR. In such a regime, the self-motion corresponds to a Gaussian sublinear diffusion as predicted ...

  12. Two-Dimensional Spectroscopy of Extended Molecular Systems : Applications to Energy Transport and Relaxation in an alpha-Helix

    NARCIS (Netherlands)

    Dijkstra, Arend G.; Jansen, Thomas L. C.; Knoester, Jasper

    2010-01-01

    A simulation study of the coupled dynamics of amide I and amide II vibrations in an a-helix dissolved in water shows that two-dimensional (2D) infrared spectroscopy may be used to disentangle the energy transport along the helix through each of these modes from the energy relaxation between them.

  13. Local spin dynamics at low temperature in the slowly relaxing molecular chain [Dy(hfac)3(NIT(C6H4OPh))]: A μ{sup +} spin relaxation study

    Energy Technology Data Exchange (ETDEWEB)

    Arosio, Paolo, E-mail: paolo.arosio@guest.unimi.it; Orsini, Francesco [Department of Physics, Università degli Studi di Milano, and INSTM, Milano (Italy); Corti, Maurizio [Department of Physics, Università degli Studi di Pavia and INSTM, Pavia (Italy); Mariani, Manuel [Department of Physics and Astronomy, Università degli Studi di Bologna, Bologna (Italy); Bogani, Lapo [Physikalisches Institut, Universität Stuttgart, Stuttgart (Germany); Caneschi, Andrea [INSTM and Department of Chemistry, University of Florence, Firenze (Italy); Lago, Jorge [Departamento de Quimica Inorganica, Universidad del Pais Vasco, Bilbao (Spain); Lascialfari, Alessandro [Department of Physics, Università degli Studi di Milano, and INSTM, Milano (Italy); Centro S3, Istituto Nanoscienze - CNR, Modena (Italy)

    2015-05-07

    The spin dynamics of the molecular magnetic chain [Dy(hfac){sub 3}(NIT(C{sub 6}H{sub 4}OPh))] were investigated by means of the Muon Spin Relaxation (μ{sup +}SR) technique. This system consists of a magnetic lattice of alternating Dy(III) ions and radical spins, and exhibits single-chain-magnet behavior. The magnetic properties of [Dy(hfac){sub 3}(NIT(C{sub 6}H{sub 4}OPh))] have been studied by measuring the magnetization vs. temperature at different applied magnetic fields (H = 5, 3500, and 16500 Oe) and by performing μ{sup +}SR experiments vs. temperature in zero field and in a longitudinal applied magnetic field H = 3500 Oe. The muon asymmetry P(t) was fitted by the sum of three components, two stretched-exponential decays with fast and intermediate relaxation times, and a third slow exponential decay. The temperature dependence of the spin dynamics has been determined by analyzing the muon longitudinal relaxation rate λ{sub interm}(T), associated with the intermediate relaxing component. The experimental λ{sub interm}(T) data were fitted with a corrected phenomenological Bloembergen-Purcell-Pound law by using a distribution of thermally activated correlation times, which average to τ = τ{sub 0} exp(Δ/k{sub B}T), corresponding to a distribution of energy barriers Δ. The correlation times can be associated with the spin freezing that occurs when the system condenses in the ground state.

  14. Modeling the Dynamic Response of a Carbon-Fiber-Reinforced Plate at Resonant Vibrations Considering the Internal Friction in the Material and the External Aerodynamic Damping

    Science.gov (United States)

    Paimushin, V. N.; Firsov, V. A.; Shishkin, V. M.

    2017-09-01

    The frequency dependence for the dynamic elastic modulus of a Porcher 3692 CFRP at frequencies to 112.5 Hz is obtained from an experimental study on damped flexural vibrations of vertical cantilevered test specimens. A finite-element technique is developed for modeling the dynamic response of a long cantilevered carbon-fiber-plastic plate at resonant flexural vibrations according to the first vibration mode with account of internal damping, aerodynamic drag forces, and the frequency-dependent dynamic elastic modulus of the material. The damping properties of the plate are determined by the logarithmic decrement, which depends on the vibration amplitude of its free edge. Numerical experiments were carried out, which confirmed the accuracy of the technique. It is shown that the logarithmic decrement of the plate in the range of medium and high vibration amplitudes depends mainly on the aerodynamic drag forces.

  15. Dynamics of dissipative coupled spins: decoherence, relaxation and effects of a spin-boson bath

    Energy Technology Data Exchange (ETDEWEB)

    Naegele, P; Campagnano, G; Weiss, U [II Institut fuer Theoretische Physik, Universitaet Stuttgart, D-70550 Stuttgart (Germany)], E-mail: naegele@theo2.physik.uni-stuttgart.de, E-mail: campagnano@theo2.physik.uni-stuttgart.de, E-mail: weiss@theo2.physik.uni-stuttgart.de

    2008-11-15

    We study the reduced dynamics of interacting spins, each coupled to its own bath of bosons. We derive the solution in analytic form in the white-noise limit and analyze the rich behaviors in diverse limits ranging from weak coupling and/or low temperature to strong coupling and/or high temperature. We also view the single spin as being coupled to a spin-boson environment and consider the regimes in which it is effectively nonlinear and in which it can be regarded as a resonant bosonic environment.

  16. Backbone dynamics of a biologically active human FGF-1 monomer, complexed to a hexasaccharide heparin-analogue, by {sup 15}N NMR relaxation methods

    Energy Technology Data Exchange (ETDEWEB)

    Canales-Mayordomo, Angeles; Fayos, Rosa [Centro de Investigaciones Biologicas, CSIC, Departamento de Estructura y Funcion de Proteinas (Spain); Angulo, Jesus; Ojeda, Rafael [Instituto de Investigaciones Quimicas, CSIC, Grupo de Carbohidratos (Spain); Martin-Pastor, Manuel [Unidad de RM y Unidad de RMN de Biomoleculas Asociada al CSIC, Laboratorio de Estructura e Estructura de Biomoleculas Jose Carracido (Spain); Nieto, Pedro M.; Martin-Lomas, Manuel [Instituto de Investigaciones Quimicas, CSIC, Grupo de Carbohidratos (Spain); Lozano, Rosa; Gimenez-Gallego, Guillermo; Jimenez-Barbero, Jesus [Centro de Investigaciones Biologicas, CSIC, Departamento de Estructura y Funcion de Proteinas (Spain)], E-mail: jjbarbero@cib.csic.es

    2006-08-15

    The binding site and backbone dynamics of a bioactive complex formed by the acidic fibroblast growth factor (FGF-1) and a specifically designed heparin hexasaccharide has been investigated by HSQC and relaxation NMR methods. The comparison of the relaxation data for the free and bound states has allowed showing that the complex is monomeric, and still induces mutagenesis, and that the protein backbone presents reduced motion in different timescale in its bound state, except in certain points that are involved in the interaction with the fibroblast growth factor receptor (FGFR)

  17. Photoluminescence and dynamics of excitation relaxation in graphene oxide-porphyrin nanorods composite

    Energy Technology Data Exchange (ETDEWEB)

    Khenfouch, M., E-mail: khenfouch@yahoo.fr [University Sidi Mohamed Ben Abdellah, Faculty of Sciences Dhar el Mahraz, Laboratory of Solid State Physics, Group of Polymers and Nanomaterials, BP 1796 Atlas, Fez 30 000 (Morocco); iThemba LABS-National Research Foundation of South Africa, Old Faure Road, PO Box 722, Somerset West 7129, Western Cape Province (South Africa); UNESCO-UNISA Africa Chair in Nanosciences-Nanotechnology, College of Graduate Studies, University of South Africa, Muckleneuk ridge, PO Box 392, Pretoria (South Africa); Wéry, J. [Institut des Matériaux Jean Rouxel, Nantes, 2 rue de la Houssinière, BP 32229, 44322 Nantes, Cedex 3 (France); Baïtoul, M., E-mail: baitoul@yahoo.fr [University Sidi Mohamed Ben Abdellah, Faculty of Sciences Dhar el Mahraz, Laboratory of Solid State Physics, Group of Polymers and Nanomaterials, BP 1796 Atlas, Fez 30 000 (Morocco); Maaza, M. [iThemba LABS-National Research Foundation of South Africa, Old Faure Road, PO Box 722, Somerset West 7129, Western Cape Province (South Africa); UNESCO-UNISA Africa Chair in Nanosciences-Nanotechnology, College of Graduate Studies, University of South Africa, Muckleneuk ridge, PO Box 392, Pretoria (South Africa)

    2014-01-15

    Generally, porphyrin nanostructured materials are known by playing many roles such as photoconductors, photovoltaics and capable of light induced charging. Also their combination with acceptors like graphene, the rising two dimension material, added exciting physical and chemical properties. In this work, Morphology, optical absorption and photoluminescence properties were investigated in order to elucidate the interaction between the few layered graphene oxide (FGO) and pophyrin nanorods. Reporting on the photoluminescence (PL) of both porphyrin nanorods and FGO/porphyrin nanorods composite, synthesized via a self-assembly method, we have experimentally demonstrated the generation of a new photoluminescence band giving rise to a white light. This luminescence was studied by the analysis of its origins and dynamics which show a huge change of exciton life time found to be longer after the interaction with graphene oxide (GO) sheets. -- Highlights: • We prepared FGO-porphyrin nanorods composite via a simple chemical method. • Luminescence properties were studied presenting the absorption, photoluminescence and dynamics measurements. • These results show the emission of a white light which we studied its emissions origins. • TEM images show FGO sheets decorated with porphyrin nanorods. • FGO had like effect an increase of the exciton lifetime in porphyrin nanorods.

  18. Ultrafast intramolecular relaxation dynamics of Mg- and Zn-bacteriochlorophyll a

    Energy Technology Data Exchange (ETDEWEB)

    Kosumi, Daisuke [Osaka City University Advanced Research Institute for Natural Science and Technology, 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585 (Japan); CREST/JST, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Nakagawa, Katsunori; Sakai, Shunsuke [Graduate School of Engineering, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya 466-8555 (Japan); Nagaoka, Yuya; Maruta, Satoshi; Sugisaki, Mitsuru [CREST/JST, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Department of Physics, Graduate School of Science, Osaka City University, 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585 (Japan); Dewa, Takehisa [Graduate School of Engineering, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya 466-8555 (Japan); PRESTO/JST, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Nango, Mamoru [The Osaka City University Advanced Research Institute for Natural Science and Technology, 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585 (Japan); CREST/JST, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Graduate School of Engineering, Nagoya Institute of Technology, Gokiso-cho, Showa-ku, Nagoya 466-8555 (Japan); Hashimoto, Hideki [The Osaka City University Advanced Research Institute for Natural Science and Technology, 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585 (Japan); CREST/JST, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012 (Japan); Department of Physics, Graduate School of Science, Osaka City University, 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585 (Japan)

    2013-07-21

    Ultrafast excited-state dynamics of the photosynthetic pigment (Mg-)bacteriochlorophyll a and its Zn-substituted form were investigated by steady-state absorption/fluorescence and femtosecond pump-probe spectroscopic measurements. The obtained steady-state absorption and fluorescence spectra of bacteriochlorophyll a in solution showed that the central metal compound significantly affects the energy of the Q{sub x} state, but has almost no effect on the Q{sub y} state. Photo-induced absorption spectra were recorded upon excitation of Mg- and Zn-bacteriochlorophyll a into either their Q{sub x} or Q{sub y} state. By comparing the kinetic traces of transient absorption, ground-state beaching, and stimulated emission after excitation to the Q{sub x} or Q{sub y} state, we showed that the Q{sub x} state was substantially incorporated in the ultrafast excited-state dynamics of bacteriochlorophyll a. Based on these observations, the lifetime of the Q{sub x} state was determined to be 50 and 70 fs for Mg- and Zn-bacteriochlorophyll a, respectively, indicating that the lifetime was influenced by the central metal atom due to the change of the energy gap between the Q{sub x} and Q{sub y} states.

  19. Interaction dynamics of gap flow with vortex-induced vibration in side-by-side cylinder arrangement

    Science.gov (United States)

    Liu, Bin; Jaiman, Rajeev K.

    2016-12-01

    A numerical investigation of the vortex-induced vibration (VIV) in a side-by-side circular cylinder arrangement has been performed in a two-dimensional laminar flow environment. One of the cylinders is elastically mounted and only vibrates in the transverse direction, while its counterpart remains stationary in a uniform flow stream. When the gap ratio is sufficiently small, the flip-flopping phenomenon of the gap flow can be an additional time-dependent interference to the flow field. This phenomenon was reported in the experimental work of Bearman and Wadcock ["The interaction between a pair of circular cylinders normal to a stream," J. Fluid Mech. 61(3), 499-511 (1973)] in a side-by-side circular cylinder arrangement, in which the gap flow deflects toward one of the cylinders and switched its sides intermittently. Albeit one of the two cylinders is free to vibrate, the flip-flop of a gap flow during VIV dynamics can still be observed outside the lock-in region. The exact moments of the flip-flop phenomenon due to spontaneous symmetry breaking are observed in this numerical study. The significant characteristic vortex modes in the near-wake region are extracted via dynamic modal analysis and the interference between the gap flow and VIV is found to be mutual. In a vibrating side-by-side arrangement, the lock-in region with respect to reduced velocity becomes narrower due to the interference from its stationary counterpart. The frequency lock-in occurs and ends earlier than that of an isolated vibrating circular cylinder subjected to an identical flow environment. Similar to a tandem cylinder arrangement, in the post-lock-in region, the maximum vibration amplitudes are escalated compared with those of an isolated circular cylinder configuration. On the other hand, subjected to the influence from VIV, the biased gap flow deflects toward the vibrating cylinder quasi-stably during the frequency lock-in process. This behavior is different from the reported bi

  20. Vibrational lineshapes of adsorbates on solid surfaces

    Science.gov (United States)

    Ueba, H.

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

  1. Dynamic characteristics of a cable-stayed bridge measured from traffic-induced vibrations

    Science.gov (United States)

    Wang, Yun-Che; Chen, Chern-Hwa

    2012-09-01

    This paper studies the dynamic characteristics of the Kao-Ping-Hsi cable-stayed bridge under daily traffic conditions. Experimental data were measured from a structural monitoring system, and system-identification techniques, such as the random decrement (RD) technique and Ibrahim time-domain (ITD) method, were adopted. The first five modes of the bridge were identified for their natural frequencies and damping ratios under different traffic loading conditions, in terms of root-mean-square (RMS) deck velocities. The magnitude of the torsion mode of the Kao-Ping-Hsi cable-stayed bridge is found to be one order-of-magnitude less than the transfer mode, and two orders-of-magnitude less than the vertical modes. Out results indicated that vibrations induced by traffic flow can be used as an indicator to monitor the health of the bridge due to their insensitivity to the natural frequencies of the cable-stayed bridge. Furthermore, the damping ratios may be used as a more sensitive indicator to describe the condition of the bridge.

  2. Dynamic characteristics of an inclined flexible cylinder undergoing vortex-induced vibrations

    Science.gov (United States)

    Han, Qinghua; Ma, Yexuan; Xu, Wanhai; Lu, Yan; Cheng, Ankang

    2017-04-01

    A series of experimental tests were conducted on vortex-induced vibrations (VIV) of a flexible inclined cylinder with a yaw angle equals 45° for investigating the response characteristics in a towing tank. The flexible cylinder model was 5.6 m in length and 16 mm in diameter with an aspect ratio of 350 and a mass ratio of 1.9. The Reynolds numbers ranged from about 800 to 16,000.The strain responses were measured directly in both cross-flow (CF) and in-line (IL) directions and corresponding displacements were obtained using a modal approach. The dynamic response characteristics of the inclined flexible cylinder excited by vortex shedding was examined from the aspect of strain response, displacement amplitudes, dominant modes, response frequencies and drag force coefficients. The experimental results indicated that the CF response amplitude could be up to a value of 3.0D and the IL one more than 1.1D. The dominant modes were from 1 to 3 in CF direction and 1 to 5 in IL direction. And it was found that dominant frequencies increased linearly with the reduced velocity. The multi-modal response of the flexible inclined cylinder model excited by VIV was observed and analyzed. Moreover, the values of drag coefficients were in the range of 0.9-2.6.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-05-15

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

  4. Design of a Real-Time Adaptively Tuned Dynamic Vibration Absorber with a Variable Stiffness Property Using Magnetorheological Elastomer

    Directory of Open Access Journals (Sweden)

    Toshihiko Komatsuzaki

    2015-01-01

    Full Text Available An elastomer composite with controllable stiffness, known as a magnetorheological elastomer (MRE, is used in a dynamic vibration absorber whose natural frequency is tuned adaptively to the disturbance frequency through the application of an external magnetic field. The field-dependent property test of the fabricated MRE sample shows that the stiffness changes by more than six times compared to the baseline property value at a 40% iron powder volume concentration. The MRE is then used to fabricate a frequency-tunable dynamic absorber for mitigating transient vibrations of a one-degree-of-freedom system. Investigations show that the proposed absorber outperforms a conventional passive-type absorber throughout the tunable frequency range.

  5. NON-HOLONOMIC DYNAMICS OF WHIRLING VIBRATIONS OF DEEP DRILL COLUMNS

    Directory of Open Access Journals (Sweden)

    Gaidaichuk V.V.

    2014-06-01

    Full Text Available On the basis of the non-holonomic mechanics methods, the problem of the whirling vibrations of a bit of a drillstring, which is prestressed by longitudinal force and rotates under the applied forces is stated. The analysis of the mechanism of the vibration self-excitation is performed. It is shown that they can be both stable and unstable.

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

    Directory of Open Access Journals (Sweden)

    Nan Zhang

    2011-01-01

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

  7. Dynamics of the cardiovascular autonomic regulation during orthostatic challenge is more relaxed in women.

    Science.gov (United States)

    Reulecke, Sina; Charleston-Villalobos, Sonia; Voss, Andreas; González-Camarena, Ramón; González-Hermosillo, Jesús; Gaitán-González, Mercedes; Hernández-Pacheco, Guadalupe; Schroeder, Rico; Aljama-Corrales, Tomás

    2017-01-11

    Linear dynamic analysis of cardiovascular and respiratory time series was performed in healthy subjects with respect to gender by shifted short-term segments throughout a head-up tilt (HUT) test. Beat-to-beat intervals (BBI), systolic (SYS) and diastolic (DIA) blood pressure and respiratory interval (RESP) time series were acquired in 14 men and 15 women. In time domain (TD), the descending slope of the auto-correlation function (ACF) (BBI_a31cor) was more pronounced in women than in men (ptilt-up. In frequency domain (FD), during baseline (BL), BBI-normalized low frequency (BBI_LFN) and BBI_LF/HF were slightly but significantly lower (ptilt-up (p<0.01) and highly significant (p<0.001) during 10-14 min of OP. Findings revealed that men showed instantaneously a pronounced and sustained increase in sympathetic activity to compensate orthostatism. In women, sympathetic activity was just increased slightly with delayed onset without considerably affecting sympatho-vagal balance.

  8. Pressure effects on the relaxation of an excited nitromethane molecule in an argon bath

    Energy Technology Data Exchange (ETDEWEB)

    Rivera-Rivera, Luis A.; Sewell, Thomas D.; Thompson, Donald L. [Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri 65211-7600 (United States); Wagner, Albert F. [Argonne National Laboratory, Chemical Sciences and Engineering Division, Argonne, Illinois 60439 (United States)

    2015-01-07

    Classical molecular dynamics simulations were performed to study the relaxation of nitromethane in an Ar bath (of 1000 atoms) at 300 K and pressures 10, 50, 75, 100, 125, 150, 300, and 400 atm. The molecule was instantaneously excited by statistically distributing 50 kcal/mol among the internal degrees of freedom. At each pressure, 1000 trajectories were integrated for 1000 ps, except for 10 atm, for which the integration time was 5000 ps. The computed ensemble-averaged rotational energy decay is ∼100 times faster than the vibrational energy decay. Both rotational and vibrational decay curves can be satisfactorily fit with the Lendvay-Schatz function, which involves two parameters: one for the initial rate and one for the curvature of the decay curve. The decay curves for all pressures exhibit positive curvature implying the rate slows as the molecule loses energy. The initial rotational relaxation rate is directly proportional to density over the interval of simulated densities, but the initial vibrational relaxation rate decreases with increasing density relative to the extrapolation of the limiting low-pressure proportionality to density. The initial vibrational relaxation rate and curvature are fit as functions of density. For the initial vibrational relaxation rate, the functional form of the fit arises from a combinatorial model for the frequency of nitromethane “simultaneously” colliding with multiple Ar atoms. Roll-off of the initial rate from its low-density extrapolation occurs because the cross section for collision events with L Ar atoms increases with L more slowly than L times the cross section for collision events with one Ar atom. The resulting density-dependent functions of the initial rate and curvature represent, reasonably well, all the vibrational decay curves except at the lowest density for which the functions overestimate the rate of decay. The decay over all gas phase densities is predicted by extrapolating the fits to condensed

  9. Pressure Effects on the Relaxation of an Excited Nitromethane Molecule in Argon Bath

    Energy Technology Data Exchange (ETDEWEB)

    Rivera-Rivera, Luis A.; Wagner, Albert F.; Sewell, Thomas D.; Thompson, Donald L.

    2015-01-07

    Classical molecular dynamics simulations were performed to study the relaxation of nitromethane in an Ar bath (of 1000 atoms) at 300 K and pressures 10, 50, 75, 100, 125, 150, 300, and 400 atm. The molecule was instantaneously excited by statistically distributing 50 kcal/mol among the internal degrees of freedom. At each pressure, 1000 trajectories were integrated for 1000 ps, except for 10 atm, for which the integration time was 5000 ps. The computed ensemble-averaged rotational energy decay is similar to 100 times faster than the vibrational energy decay. Both rotational and vibrational decay curves can be satisfactorily fit with the Lendvay-Schatz function, which involves two parameters: one for the initial rate and one for the curvature of the decay curve. The decay curves for all pressures exhibit positive curvature implying the rate slows as the molecule loses energy. The initial rotational relaxation rate is directly proportional to density over the interval of simulated densities, but the initial vibrational relaxation rate decreases with increasing density relative to the extrapolation of the limiting low-pressure proportionality to density. The initial vibrational relaxation rate and curvature are fit as functions of density. For the initial vibrational relaxation rate, the functional form of the fit arises from a combinatorial model for the frequency of nitromethane "simultaneously" colliding with multiple Ar atoms. Roll-off of the initial rate from its low-density extrapolation occurs because the cross section for collision events with L Ar atoms increases with L more slowly than L times the cross section for collision events with one Ar atom. The resulting density-dependent functions of the initial rate and curvature represent, reasonably well, all the vibrational decay curves except at the lowest density for which the functions overestimate the rate of decay. The decay over all gas phase densities is predicted by extrapolating the fits to condensed

  10. AN EXPERIMENTAL STUDY ON THE RELAXATION OF BOLTS

    Directory of Open Access Journals (Sweden)

    Muhammad Abid

    2015-05-01

    Full Text Available Loss of pre-load with time, commonly known as ‘Relaxation’ is an established phenomena. Behaviour of a bolted joint depends upon the pre-load in the bolts in use, not the pre-load introduced by the mechanic. Loss of pre-load is expected due to the many factors such as embedment relaxation, gasket creep, elastic interactions, and vibration loosening or stress relaxation. In a gasketed joint, due to the gasket flexibility, relaxation is always substantial during preliminary passes, as 80 to 100% loss is not uncommon in almost all the bolts, resulting in a dynamic behaviour. Pre-load in a gasketed joint is stabilized and retained to certain extent in the final passes only. In a non-gasketed joint, due to no gasket and no rotation its static behaviour is concluded. This paper highlights the factors affecting the amount of relaxation with time and presents important considerations that can reduce this. Both the short and long term relaxations are recorded and a ‘best fit’ model for relaxation behaviour is derived.

  11. Photovoltaic Properties and Ultrafast Plasmon Relaxation Dynamics of Diamond-Like Carbon Nanocomposite Films with Embedded Ag Nanoparticles.

    Science.gov (United States)

    Meškinis, Šarūnas; Peckus, Domantas; Vasiliauskas, Andrius; Čiegis, Arvydas; Gudaitis, Rimantas; Tamulevičius, Tomas; Yaremchuk, Iryna; Tamulevičius, Sigitas

    2017-12-01

    Ultrafast relaxation dynamics of diamond-like carbon (DLC) films with embedded Ag nanoparticles (DLC:Ag) and photovoltaic properties of heterojunctions consisting of DLC:Ag and crystalline silicon (DLC:Ag/Si) were investigated by means of transient absorption (TAS) spectroscopy and photovoltaic measurements. The heterojunctions using both p type and n type silicon were studied. It was found that TAS spectra of DLC:Ag films were dependent on the used excitation wavelength. At wavelengths where Ag nanoparticles absorbed light most intensively, only DLC signal was registered. This result is in good accordance with an increase of the DLC:Ag/Si heterojunction short circuit current and open circuit voltage with the excitation wavelength in the photovoltaic measurements. The dependence of the TAS spectra of DLC:Ag films and photovoltaic properties of DLC:Ag/Si heterostructures on the excitation wavelength was explained as a result of trapping of the photoexcited hot charge carriers in DLC matrix. The negative photovoltaic effect was observed for DLC:Ag/p-Si heterostructures and positive ("conventional") for DLC:Ag/n-Si ones. It was explained by the excitation of hot plasmonic holes in the Ag nanoparticles embedded into DLC matrix. Some decrease of DLC:Ag/Si heterostructures photovoltage as well as photocurrent with DLC:Ag film thickness was observed, indicating role of the interface in the charge transfer process of photocarriers excited in Ag nanoparticles.

  12. Dynamic Responses and Vibration Control of the Transmission Tower-Line System: A State-of-the-Art Review

    Science.gov (United States)

    Chen, Bo; Guo, Wei-hua; Li, Peng-yun; Xie, Wen-ping

    2014-01-01

    This paper presented an overview on the dynamic analysis and control of the transmission tower-line system in the past forty years. The challenges and future developing trends in the dynamic analysis and mitigation of the transmission tower-line system under dynamic excitations are also put forward. It also reviews the analytical models and approaches of the transmission tower, transmission lines, and transmission tower-line systems, respectively, which contain the theoretical model, finite element (FE) model and the equivalent model; shows the advances in wind responses of the transmission tower-line system, which contains the dynamic effects under common wind loading, tornado, downburst, and typhoon; and discusses the dynamic responses under earthquake and ice loads, respectively. The vibration control of the transmission tower-line system is also reviewed, which includes the magnetorheological dampers, friction dampers, tuned mass dampers, and pounding tuned mass dampers. PMID:25105161

  13. Dynamic responses and vibration control of the transmission tower-line system: a state-of-the-art review.

    Science.gov (United States)

    Chen, Bo; Guo, Wei-hua; Li, Peng-yun; Xie, Wen-ping

    2014-01-01

    This paper presented an overview on the dynamic analysis and control of the transmission tower-line system in the past forty years. The challenges and future developing trends in the dynamic analysis and mitigation of the transmission tower-line system under dynamic excitations are also put forward. It also reviews the analytical models and approaches of the transmission tower, transmission lines, and transmission tower-line systems, respectively, which contain the theoretical model, finite element (FE) model and the equivalent model; shows the advances in wind responses of the transmission tower-line system, which contains the dynamic effects under common wind loading, tornado, downburst, and typhoon; and discusses the dynamic responses under earthquake and ice loads, respectively. The vibration control of the transmission tower-line system is also reviewed, which includes the magnetorheological dampers, friction dampers, tuned mass dampers, and pounding tuned mass dampers.

  14. Influence of SnO2 nanoparticles on the relaxation dynamics of the conductive processes in polyaniline

    Science.gov (United States)

    Biswas, Swarup; Bhattacharya, Subhratanu

    2017-10-01

    The effect of stannic oxide (SnO2) nanoparticles on the electrical conductivity relaxation and distribution of relaxation times within the 4-Dodecylbenzenesulfonic acid (DBSA) doped polyaniline (Pani) was investigated using electrical impedance spectroscopy. A temperature dependent Kohlrausch-Williams-Watts (KWW) type temporal relaxation function in the time domain was generated from the analysis of the frequency dependence of the dielectric modulus (imaginary component). The thermal evolution of the characteristics parameters of the KWW function was evaluated and using these parameters the temperature dependent average conductivity relaxation time and associated macroscopic conductivity of different samples were estimated. The study revealed that SnO2 nanoparticles within the polyaniline matrix induced faster relaxation of charge carriers that essentially enhanced the conductivity of the nanocomposite. The observed phenomena were well supported by the observed improvement of the localization length of the charge carriers within the nanocomposite.

  15. 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.

  16. On the Use of Molecular Weight Cutoff Cassettes to Measure Dynamic Relaxivity of Novel Gadolinium Contrast Agents: Example Using Hyaluronic Acid Polymer Complexes in Phosphate-Buffered Saline

    Directory of Open Access Journals (Sweden)

    Nima Kasraie

    2011-01-01

    Full Text Available The aims of this study were to determine whether standard extracellular contrast agents of Gd(III ions in combination with a polymeric entity susceptible to hydrolytic degradation over a finite period of time, such as Hyaluronic Acid (HA, have sufficient vascular residence time to obtain comparable vascular imaging to current conventional compounds and to obtain sufficient data to show proof of concept that HA with Gd-DTPA ligands could be useful as vascular imaging agents. We assessed the dynamic relaxivity of the HA bound DTPA compounds using a custom-made phantom, as well as relaxation rates at 10.72 MHz with concentrations ranging between 0.09 and 7.96 mM in phosphate-buffered saline. Linear dependences of static longitudinal relaxation rate (R1 on concentration were found for most measured samples, and the HA samples continued to produce high signal strength after 24 hours after injection into a dialysis cassette at 3T, showing superior dynamic relaxivity values compared to conventional contrast media such as Gd-DTPA-BMA.

  17. Influence of dynamic soil-structure interaction on building response to ground vibration

    DEFF Research Database (Denmark)

    Andersen, Lars Vabbersgaard

    2014-01-01

    must be used. In this regard it is often assumed that a no significant back coupling from the building to the ground exists. Thus, a model with free-field vibrations from the ground provides input at the base of the building model. The aim of the present paper is to examine whether—and to which extent......Vibration from traffic and pile driving are an increasing problem in densely populated areas. To assess vibration levels in new or existing buildings near construction sites, roads or railways in the design phase, valid models for prediction of wave transmission via the ground and into a building...

  18. Vibrational Diver

    Science.gov (United States)

    Kozlov, Victor; Ivanova, Alevtina; Schipitsyn, Vitalii; Stambouli, Moncef

    2014-10-01

    The paper is concerned with dynamics of light solid in cavity with liquid subjected to rotational vibration in the external force field. New vibrational phenomenon - diving of a light cylinder to the cavity bottom is found. The experimental investigation of a horizontal annulus with a partition has shown that under vibration a light body situated in the upper part of the layer is displaced in a threshold manner some distance away from the boundary. In this case the body executes symmetric tangential oscillations. An increase of the vibration intensity leads to a tangential displacement of the body near the external boundary. This displacement is caused by the tangential component of the vibrational lift force, which appears as soon as the oscillations lose symmetry. In this case the trajectory of the body oscillatory motion has the form of a loop. The tangential lift force makes stable the position of the body on the inclined section of the layer and even in its lower part. A theoretical interpretation has been proposed, which explains stabilization of a quasi-equilibrium state of a light body near the cavity bottom in the framework of vibrational hydromechanics.

  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.

    2017-12-01

    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. 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.

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

    Science.gov (United States)

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

    2014-12-26

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

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

    OpenAIRE

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

    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 dy...

  3. Direct evidence for mode-specific vibrational energy relaxation from quantum time-dependent perturbation theory. III. The nu(4) and nu(7) modes of nonplanar nickel porphyrin models.

    Science.gov (United States)

    Zhang, Yong; Straub, John E

    2009-06-07

    The time scales and pathways of vibrational energy relaxation (VER) of the nu(4) and nu(7) modes of three nickel porphyrin models, nickel porphine (NiP), nickel protoporphyrin IX (Ni-heme), and nickel octaethylporphyrin (NiOEP), were studied using a non-Markovian time-dependent perturbation theory at the B3LYP/6-31G(d) level. When NiP is calculated with D(4h) symmetry, it has the planar structure and the same VER properties as ferrous iron porphine (FeP). The porphine cores of both Ni-heme and NiOEP were distorted from a planar geometry, assuming a nonplanar structure, similar to that of the heme structure in cytochrome c. The VER time scales of Ni-heme are found to be similar to those predicted for a planar iron heme, but the derived pathways have distinctly different features. In particular, the strong coupling between the nu(7) mode and the overtone of the approximately 350 cm(-1) gamma(7) mode, observed for planar porphyrins, is absent in both nonplanar nickel porphyrins. Direct energy exchange between the nu(4) and nu(7) modes is not observed in NiOEP, but is found to play an essential role in the VER of the nu(4) mode in Ni-heme. The Ni-heme isopropionate groups are involved in the dominant VER pathways of both the nu(4) and nu(7) modes of Ni-heme. However, in contrast with VER pathways derived in planar iron heme, the isopropionate groups are not observed to play an essential role relative to other side chains in spatially directing the vibrational energy flow.

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

    CERN Document Server

    Hazra, Milan

    2016-01-01

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

  5. Ultrafast relaxation and reaction of diiodide anion after photodissociation of triiodide in room-temperature ionic liquids.

    Science.gov (United States)

    Nishiyama, Yoshio; Terazima, Masahide; Kimura, Yoshifumi

    2012-08-02

    Vibrational dephasing, vibrational relaxation, and rotational relaxation of diiodide (I(2)(-)) after photodissociation of triiodide (I(3)(-)) in room-temperature ionic liquids (RTILs) were investigated by ultrafast transient absorption spectroscopy. The vibrational energy relaxation (VER) rate of I(2)(-) produced by the photodissociation reaction of I(3)(-) was determined from the spectral profile of the transient absorption. The rates in RTILs were slightly slower than those in conventional liquids. On the other hand, the coherent vibration of I(2)(-) was not observed in RTILs, and the vibrational dephasing of the photoproduced I(2)(-) was accelerated. This was explained by the interaction between I(2)(-) and I consisting of a caged contact pair in RTILs. The orientational relaxation time of I(2)(-) determined by the transient absorption anisotropy was much longer in RTILs than in conventional liquids due to their high viscosities although the relaxation time was shorter than the prediction from the Stokes-Einstein-Debye (SED) theory. The deviation from the SED prediction was interpreted by the frequency dependence of the shear stress acting on the molecule. The dynamics of I(2)(-) in 1-butyl-3-methylimidazolium iodide ([BMIm]I) were quite different from those in other conventional RTILs: the coherent vibration of I(2)(-) was observed for the time profile of the transient absorption and the initial value of the anisotropy was reduced to 0.31 from 0.36 in conventional RTILs. These results suggest that an ultrafast reaction between the photofragment I and the solvent I(-) may occur during the photodissociation process of I(3)(-). The anomaly in the ground state coherent vibration and steady state Raman spectrum of I(3)(-) also suggest the possibility that I(3)(-) and I(-) can be located in vicinity and interact strongly with each other in [BMIm]I.

  6. Viscoelastic behaviour and relaxation modes of one polyamic acid organogel studied by rheometers and dynamic light scattering.

    Science.gov (United States)

    Zhang, Ensong; Zhao, Yong; Yang, Wenke; Chen, Hongxiang; Liu, Wei; Dai, Xuemin; Qiu, Xuepeng; Ji, Xiangling

    2017-12-20

    A novel polyamic acid (PAA from BAPMPO-BPDA) organogel was synthesized and characterized via dynamic light scattering (DLS), a classical rheometer, and diffusion wave spectroscopy (DWS). In situ monitoring was performed using a classical rheometer to observe the formation of the PAA organogel. The rheological curves confirm the formation of the PAA gel network and the origin of hydrogen bonding from the -NH- group (donor) and P[double bond, length as m-dash]O group (acceptor). The autocorrelation functions of PAA under different conditions (pure gel, gel with NaNO3, gel with formamide) are measured via DLS, and different characteristic times are obtained via the CONTIN method. Three different relaxation modes of the PAA gel, i.e., fast, intermediate and slow modes, are observed. The fast and intermediate modes show a diffusive behaviour (τ ∼ q-2), whereas the slow mode did not. When enough formamide is added into the PAA gel, the fast mode disappears; addition of enough salt (NaNO3) leads to disappearance of the slow mode. The relationship between characteristic time and diffusion vector demonstrates that the different decorrelation modes consisted of two homodyne and two heterodyne components. Two single-exponential functions and two stretched exponential functions were used, and the different decorrelation modes of the PAA gel are expressed with a non-linear function, which fits the autocorrelation function very well. And the different decorrelation modes are also discussed. DWS results in the high-frequency region not only demonstrate the formation of a PAA gel network but also indicate that the semiflexible chains of PAA are due to electrostatic interaction. The DWS results at different time scales are analyzed by applying the de Gennes' reptation model.

  7. Nonequilibrium dynamics of one-dimensional hard-core anyons following a quench: complete relaxation of one-body observables.

    Science.gov (United States)

    Wright, Tod M; Rigol, Marcos; Davis, Matthew J; Kheruntsyan, Karén V

    2014-08-01

    We demonstrate the role of interactions in driving the relaxation of an isolated integrable quantum system following a sudden quench. We consider a family of integrable hard-core lattice anyon models that continuously interpolates between noninteracting spinless fermions and strongly interacting hard-core bosons. A generalized Jordan-Wigner transformation maps the entire family to noninteracting fermions. We find that, aside from the singular free-fermion limit, the entire single-particle density matrix and, therefore, all one-body observables relax to the predictions of the generalized Gibbs ensemble (GGE). This demonstrates that, in the presence of interactions, correlations between particles in the many-body wave function provide the effective dissipation required to drive the relaxation of all one-body observables to the GGE. This relaxation does not depend on translational invariance or the tracing out of any spatial domain of the system.

  8. Coupling system dynamics and contact behaviour: Modelling bearings subjected to environmental induced vibrations and ‘false brinelling’ degradation

    Science.gov (United States)

    Massi, Francesco; Rocchi, J.; Culla, A.; Berthier, Y.

    2010-05-01

    During the last decades the increase in power of mechanical systems and the demand for increasing service life leads mechanical components of a system to work in extreme conditions. Moreover, actual mechanical systems include surfaces in sliding contact that are subjected to wear if exposed to high vibration. In fact, the vibration of components in contact results in large oscillations of the local contact stresses, due to the local deformation of the components at the contact interfaces. To approach correctly tribological problems, the coupling between the scale of the mechanism (system dynamics) and the scale of the contact needs to be accounted for. This paper presents an analysis concerning the influence of the vibrations induced by aircraft engines on the contact stresses of rolling bearings of the bleed system valves. To study the wear, resulting from false brinelling at the contact surfaces between balls and races of the bearings, it is then necessary to determine the forces due to the system vibrations and acting at the bearing connections with the structure. In order to perform a numerical transient analysis of the system dynamics a nonlinear simplified model of the valve (mechanism scale) is developed. The model is validated by comparing the numerical results with experimental tests. The time behaviour of the global forces on the bearings, and the respective displacements between the contact surfaces, are then used as inputs for a finite element model of the bearings (contact scale). The model is used to calculate and analyze the behaviour in time of the local contact constraints between race and balls. This analysis, developed in the framework of a European project, is an example of the proposed general approach to contact problems, by coupling the analysis of the mechanism and contact scales.

  9. The Role of the Primitive Relaxation in the Dynamics of Aqueous Mixtures, Nano-confined Water and Hydrated Proteins

    Science.gov (United States)

    2010-01-01

    phycocyanin (C-PC) [r093]. There is overall good agreement between τν determined by dielectric, NMR, Mössbauer spectroscopy, and neutron scattering... phycocyanin systems is the hydration water. According to our interpretation like in other non-aqueous and aqueous mixtures, and nano-confined water, the...Relaxation times from neutron scattering from hydration water in hydrated c- phycocyanin (C-PC) (black closed triangles) [r093]. For relaxation times

  10. Semiclassical dynamics and relaxation

    CERN Document Server

    Crothers, D S F

    2007-01-01

    This text concerns ‘semiclassical’ within various meanings. These include the familiar JWKB approximation and its phase-integral generalizations in Chapter 2 to two and four transition points with or without one or two poles: by corollary, crossing and non-crossing nonadiabatic collision theory. Above and below threshold Wannier ionization is covered in Chapter 3 where the large parameters are the inverses of the variation of the hyperspherical angles from their ridge values. The more familiar impact parameter treatment, in which the possibly relativistic heavy-particle relative motion is treated classically and the electrons quantally, is well covered in Chapter 4. Diffusion in solids and liquids is described in Chapter 5 where typically the large parameter is the height of the barrier which is overcome by thermal agitation. Hypergeometric functions are introduced in Chapter 1 and Mittag-Leffler functions in Appendix B.

  11. Relaxation Behind Strong Shock Waves in Air

    Science.gov (United States)

    1974-10-01

    GENERALOV, LOSEV , and OSIPOV (1964) showed that the major effects of vibrational energy transfer occur for moderate Mach numbers corresponding to...an upper limit for needing to include vibrational energy exchange. However, Turchak (as do Generalov, Losev , and Osipov) neglects dissociation and...P.C.T., Physics of Fluids, Suppl. I 12_, 1-54, 1969 GENERALOV, N. A., LOSEV , S. A., and OSIPOV, A. I., "Relaxation of the Vibrational Energy of Air

  12. Free vibration analysis of a rotating hub-functionally graded material beam system with the dynamic stiffening effect

    Science.gov (United States)

    Li, L.; Zhang, D. G.; Zhu, W. D.

    2014-02-01

    A comprehensive dynamic model of a rotating hub-functionally graded material (FGM) beam system is developed based on a rigid-flexible coupled dynamics theory to study its free vibration characteristics. The rigid-flexible coupled dynamic equations of the system are derived using the method of assumed modes and Lagrange's equations of the second kind. The dynamic stiffening effect of the rotating hub-FGM beam system is captured by a second-order coupling term that represents longitudinal shrinking of the beam caused by the transverse displacement. The natural frequencies and mode shapes of the system with the chordwise bending and stretching (B-S) coupling effect are calculated and compared with those with the coupling effect neglected. When the B-S coupling effect is included, interesting frequency veering and mode shift phenomena are observed. A two-mode model is introduced to accurately predict the most obvious frequency veering behavior between two adjacent modes associated with a chordwise bending and a stretching mode. The critical veering angular velocities of the FGM beam that are analytically determined from the two-mode model are in excellent agreement with those from the comprehensive dynamic model. The effects of material inhomogeneity and graded properties of FGM beams on their dynamic characteristics are investigated. The comprehensive dynamic model developed here can be used in graded material design of FGM beams for achieving specified dynamic characteristics.

  13. Time-series analysis of vibrational nuclear wave-packet dynamics in D2+

    Science.gov (United States)

    Thumm, Uwe; Niederhausen, Thomas; Feuerstein, Bernold

    2008-06-01

    We discuss the extent to which measured time-dependent fragment kinetic energy release (KER) spectra and calculated nuclear probability densities can reveal (1) the transition frequencies between stationary vibrational states, (2) the nodal structure of stationary vibrational states, (3) the ground-state adiabatic electronic potential curve of the molecular ion, and (4) the progression of decoherence induced by random interactions with the environment. We illustrate our discussion with numerical simulations for the time-dependent nuclear motion of vibrational wave packets in the D2+ molecular ion caused by the ionization of its neutral D2 parent molecule with an intense pump laser pulse. Based on a harmonic time-series analysis, we suggest a general scheme for the full reconstruction, up to an overall phase factor, of the initial wave packets based on measured KER spectra. We apply this scheme in a numerical simulation for vibrational wave packets in D2+ molecular ions and show how this reconstruction allows the clear distinction between commonly assumed stationary vibrational state distributions of the molecular ion following the ionization of D2 .

  14. Lattice dynamics, phase transitions and spin relaxation in [Fe(C{sub 5}H{sub 5}){sub 2}] PF{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Herber, R. H.; Felner, I.; Nowik, I., E-mail: nowik@vms.huji.ac.il [The Hebrew University, Racah Institute of Physics (Israel)

    2016-12-15

    The organometallic compound ferrocenium hexafluorophosphate, [Fe(C{sub 5}H{sub 5}){sub 2}] PF{sub 6}, has been studied by Mössbauer spectroscopy in the past, mainly to determine the crystal structure at high temperatures. Here we present studies at 95 K to 305 K and analyze the spectra in terms of spin relaxation theory which yields accurately the hyperfine interaction parameters and the spin-spin and spin-lattice relaxation rates in this paramagnetic compound. The spectral area under the resonance curve yields the recoil free fraction and thus the mean square of the vibration amplitude . One observes a large discontinuity in the slope of versus T at 210 K, indicative of a phase transition. The analysis of the spectra proves that the quadrupole interaction is small but certainly negative, ½e{sup 2}qQ = -0.12(2) mm/s, and causes the asymmetry observed in the spectra. The detailed analysis yields also, for the first time, the fluctuating effective magnetic hyperfine field, H {sub eff} = 180(50) kOe.

  15. Fructose-water-dimethylsulfoxide interactions by vibrational spectroscopy and molecular dynamics simulations.

    Science.gov (United States)

    Nikolakis, Vladimiros; Mushrif, Samir H; Herbert, Bryon; Booksh, Karl S; Vlachos, Dionisios G

    2012-09-13

    The solvation of fructose in dimethyl sulfoxide (DMSO) and DMSO-H(2)O (or DMSO-D(2)O) mixtures was investigated using vibrational spectroscopy (Raman, ATR/FTIR) and molecular dynamics (MD) simulations. The analysis of the fructose hydroxyl hydrogen-DMSO oxygen radial distribution function showed that the coordination number of DMSO around the furanose form of fructose is ~3.5. This number is smaller than the number of hydroxyl groups of fructose because one DMSO molecule is shared between two hydroxyl groups and because intramolecular hydrogen bonds are formed. In the case of fructose-DMSO mixtures, a red shift of the Raman S═O asymmetric stretch is observed, which indicates that fructose breaks the DMSO clusters through strong hydrogen bonding between the hydrogen atoms of its hydroxyl groups and the oxygen atom of DMSO. The Raman scattering cross sections of the DMSO S═O stretch when a DMSO molecule interacts with another DMSO molecule, a fructose molecule, or a water molecule were estimated from the spectra of the binary mixtures using the coordination numbers from MD simulations. It was also possible to use these values together with the MD-estimated coordination numbers to satisfactorily predict the effect of the water fraction on the Raman scattering intensity of the S═O stretching band in ternary mixtures. MD simulations also showed that, with increasing water content, the DMSO orientation around fructose changed, with the sulfur atom moving away from the carbohydrate. The deconvolution of the fructose IR OH stretching region revealed that the hydroxyls of fructose can be separated into two groups that participate in hydrogen bonds of different strengths. MD simulations showed that the three hydroxyls of the fructose ring form stronger hydrogen bonds with the solvent than the remaining hydroxyls, providing an explanation for the experimental observations. Finally, analysis of ATR/FTIR spectra revealed that, with increasing water content, the average

  16. 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.

  17. Vortex dynamics and flow-induced vibrations arising from a vortex ring passing tangentially over a flexible plate

    Science.gov (United States)

    Pirnia, Alireza; Hu, JiaCheng; Peterson, Sean D.; Erath, Byron D.

    2017-10-01

    The extraction of energy from vortical structures advecting through an ambient environment is a topic of interest due to the potential to power miniature in situ sensors and monitors. This work investigates the vortex dynamics and flow-induced vibrations of a flexible plate arising from a vortex ring passing tangentially over it. Experimental measurements of the flow field and plate dynamics are performed in tandem with a coupled potential flow/Kirchhoff-Love plate model in order to (i) elucidate the physics of the vortex-plate interactions in the specified orientation and relate the energy exchange between the ring and the plate to the attendant vortex dynamics; (ii) validate the potential flow model and provide any needed corrections to account for the simplifying assumptions; and (iii) provide empirical data for estimating energy harvesting capabilities in the specified orientation. The plate loading arises as a result of an initial down-wash, followed quickly by a region of reduced pressure as the vortex core passes over the plate. The fundamental physics of the interaction is discussed, identifying three regimes. When the centerline of the vortex ring is positioned greater than approximately 2 vortex ring radii away from the plate it can be considered to be in the far-field, and the resulting vibrations are well predicted through potential flow, once the plate dynamics are corrected for edge effects arising from a finite plate width. As the offset distance of the vortex ring is decreased, diffusion of induced vorticity on the plate into the flow field significantly alters the fluid dynamics, pressure loading, and the resultant plate dynamics, and dramatically increases the strain energy in comparison with the potential flow model predictions. A first-order correction to the potential flow model is proposed to account for the finite plate width, while empirical correlations are presented for the plate strain energy in cases where ring/induced vorticity

  18. Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): Time-resolved fluorescence measurements and all-atom molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Das, Anuradha; Das, Suman; Biswas, Ranjit, E-mail: ranjit@bose.res.in [Chemical, Biological and Macromolecular Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata, West Bengal 700098 (India)

    2015-01-21

    Temperature dependent relaxation dynamics, particle motion characteristics, and heterogeneity aspects of deep eutectic solvents (DESs) made of acetamide (CH{sub 3}CONH{sub 2}) and urea (NH{sub 2}CONH{sub 2}) have been investigated by employing time-resolved fluorescence measurements and all-atom molecular dynamics simulations. Three different compositions (f) for the mixture [fCH{sub 3}CONH{sub 2} + (1 − f)NH{sub 2}CONH{sub 2}] have been studied in a temperature range of 328-353 K which is ∼120-145 K above the measured glass transition temperatures (∼207 K) of these DESs but much lower than the individual melting temperature of either of the constituents. Steady state fluorescence emission measurements using probe solutes with sharply different lifetimes do not indicate any dependence on excitation wavelength in these metastable molten systems. Time-resolved fluorescence anisotropy measurements reveal near-hydrodynamic coupling between medium viscosity and rotation of a dissolved dipolar solute. Stokes shift dynamics have been found to be too fast to be detected by the time-resolution (∼70 ps) employed, suggesting extremely rapid medium polarization relaxation. All-atom simulations reveal Gaussian distribution for particle displacements and van Hove correlations, and significant overlap between non-Gaussian (α{sub 2}) and new non-Gaussian (γ) heterogeneity parameters. In addition, no stretched exponential relaxations have been detected in the simulated wavenumber dependent acetamide dynamic structure factors. All these results are in sharp contrast to earlier observations for ionic deep eutectics with acetamide [Guchhait et al., J. Chem. Phys. 140, 104514 (2014)] and suggest a fundamental difference in interaction and dynamics between ionic and non-ionic deep eutectic solvent systems.

  19. 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.

  20. Study of molecular structure, anharmonic vibrational dynamic and electronic properties of sulindac using spectroscopic techniques integrated with quantum chemical calculations

    Science.gov (United States)

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

    2017-11-01

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

  1. Composition-dependent hot carrier relaxation dynamics in cesium lead halide (CsPbX{sub 3}, X=Br and I) perovskite nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Chung, Heejae; Jung, Seok Il; Kim, Hyo Jin; Cha, Wonhee; Sim, Eunji; Kim, Dongho [Department of Chemistry, Yonsei University, Seoul (Korea, Republic of); Koh, Weon-Kyu [Device Laboratory, Samsung Advanced Institute of Technology, Suwon (Korea, Republic of); Kim, Jiwon [School of Integrated Technology and Underwood International College, Yonsei University, Incheon (Korea, Republic of)

    2017-04-03

    Cesium-based perovskite nanocrystals (NCs) have outstanding photophysical properties improving the performances of lighting devices. Fundamental studies on excitonic properties and hot-carrier dynamics in perovskite NCs further suggest that these materials show higher efficiencies compared to the bulk form of perovskites. However, the relaxation rates and pathways of hot-carriers are still being elucidated. By using ultrafast transient spectroscopy and calculating electronic band structures, we investigated the dependence of halide in Cs-based perovskite (CsPbX{sub 3} with X=Br, I, or their mixtures) NCs on the hot-carrier relaxation processes. All samples exhibit ultrafast (<0.6 ps) hot-carrier relaxation dynamics with following order: CsPbBr{sub 3} (310 fs)>CsPbBr{sub 1.5}I{sub 1.5} (380 fs)>CsPbI{sub 3} NC (580 fs). These result accounts for a reduced light emission efficiency of CsPbI{sub 3} NC compared to CsPbBr{sub 3} NC. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  2. Vibrational cooling dynamics of a [FeFe]-hydrogenase mimic probed by time-resolved infrared spectroscopy.

    Science.gov (United States)

    Caplins, Benjamin W; Lomont, Justin P; Nguyen, Son C; Harris, Charles B

    2014-12-11

    Picosecond time-resolved infrared spectroscopy (TRIR) was performed for the first time on a dithiolate bridged binuclear iron(I) hexacarbonyl complex ([Fe₂(μ-bdt)(CO)₆], bdt = benzene-1,2-dithiolate) which is a structural mimic of the active site of the [FeFe]-hydrogenase enzyme. As these model active sites are increasingly being studied for their potential in photocatalytic systems for hydrogen production, understanding their excited and ground state dynamics is critical. In n-heptane, absorption of 400 nm light causes carbonyl loss with low quantum yield (<10%), while the majority (ca. 90%) of the parent complex is regenerated with biexponential kinetics (τ₁ = 21 ps and τ₂ = 134 ps). In order to understand the mechanism of picosecond bleach recovery, a series of UV-pump TRIR experiments were performed in different solvents. The long time decay (τ₂) of the transient spectra is seen to change substantially as a function of solvent, from 95 ps in THF to 262 ps in CCl₄. Broadband IR-pump TRIR experiments were performed for comparison. The measured vibrational lifetimes (T₁(avg)) of the carbonyl stretches were found to be in excellent correspondence to the observed τ₂ decays in the UV-pump experiments, signifying that vibrationally excited carbonyl stretches are responsible for the observed longtime decays. The fast spectral evolution (τ₁) was determined to be due to vibrational cooling of low frequency modes anharmonically coupled to the carbonyl stretches that were excited after electronic internal conversion. The results show that cooling of both low and high frequency vibrational modes on the electronic ground state give rise to the observed picosecond TRIR transient spectra of this compound, without the need to invoke electronically excited states.

  3. Vibration of hydraulic machinery

    CERN Document Server

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

    2013-01-01

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

  4. The Shock and Vibration Bulletin. Part 2. Model Test and Analysis, Testing Techniques, Machinery Dynamics, Isolation and Damping, Structural Dynamics

    Science.gov (United States)

    1986-08-01

    jBfr 5? JOR JS T SIONAL/lBRATIONjerF^EAR-RANCHED PROPULSION.gVSTEMS j... 117 / H.F. Tavares, Cepstrum Engenharia Ltda., Rio de Janeiro, Brazil and V...MODELLING IN FINITE ELEMENT ANALYSES OF TORSIONAL VIBRATION OF GEAR-BRANCHED PROPULSION SYSTEMS H. F. Tavares Cepstrum Engenharia Ltda. S8o Paulo

  5. 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 ...

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

    Science.gov (United States)

    Majid, Abdul; Bibi, Maryam

    2017-04-01

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

  7. 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.

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

    Science.gov (United States)

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

    2017-01-01

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

  9. 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%.

  10. Nonlinear Dynamics of a Spring-Supported Piston in a Vibrated Liquid-Filled Housing: II. Experiments

    Science.gov (United States)

    O'Hern, T. J.; Torczynski, J. R.; Clausen, J. R.

    2016-11-01

    The nonlinear dynamics of a piston supported by a spring in a vibrated liquid-filled housing is investigated experimentally. The housing containing the piston and the liquid is subjected to vibrations along its axis. A post fixed to the housing penetrates a hole through the piston and produces a flow resistance that depends on piston position. Flexible bellows attached to the housing ends enable the piston, liquid, and bellows to execute a collective motion that forces little liquid through the flow resistance. The low damping of this motion leads to a resonance, at which the flow-resistance nonlinearity produces a net force on the piston that can cause it to compress its spring. Experiments are performed to investigate the nonlinear dynamics of this system, and these results are compared to theoretical and numerical results. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

  11. Universality in the relaxation dynamics of the composed black-hole-charged-massive-scalar-field system: The role of quantum Schwinger discharge

    Directory of Open Access Journals (Sweden)

    Shahar Hod

    2015-07-01

    Full Text Available The quasinormal resonance spectrum {ωn(μ,q,M,Q}n=0n=∞ of charged massive scalar fields in the charged Reissner–Nordström black-hole spacetime is studied analytically in the large-coupling regime qQ≫Mμ (here {μ,q} are respectively the mass and charge coupling constant of the field, and {M,Q} are respectively the mass and electric charge of the black hole. This physical system provides a striking illustration for the validity of the universal relaxation bound τ×T≥ħ/π in black-hole physics (here τ≡1/ℑω0 is the characteristic relaxation time of the composed black-hole-scalar-field system, and T is the Bekenstein–Hawking temperature of the black hole. In particular, it is shown that the relaxation dynamics of charged massive scalar fields in the charged Reissner–Nordström black-hole spacetime may saturate this quantum time-times-temperature inequality. Interestingly, we prove that potential violations of the bound by light scalar fields are excluded by the Schwinger-type pair-production mechanism (a vacuum polarization effect, a quantum phenomenon which restricts the physical parameters of the composed black-hole-charged-field system to the regime qQ≪M2μ2/ħ.

  12. Universality in the relaxation dynamics of the composed black-hole-charged-massive-scalar-field system: The role of quantum Schwinger discharge

    CERN Document Server

    Hod, Shahar

    2015-01-01

    The quasinormal resonance spectrum $\\{\\omega_n(\\mu,q,M,Q)\\}_{n=0}^{n=\\infty}$ of charged massive scalar fields in the charged Reissner-Nordstr\\"om black-hole spacetime is studied {\\it analytically} in the large-coupling regime $qQ\\gg M\\mu$ (here $\\{\\mu, q\\}$ are respectively the mass and charge coupling constant of the field, and $\\{M,Q\\}$ are respectively the mass and electric charge of the black hole). This physical system provides a striking illustration for the validity of the universal relaxation bound $\\tau \\times T \\geq \\hbar/\\pi$ in black-hole physics (here $\\tau\\equiv 1/\\Im\\omega_0$ is the characteristic relaxation time of the composed black-hole-scalar-field system, and $T$ is the Bekenstein-Hawking temperature of the black hole). In particular, it is shown that the relaxation dynamics of charged massive scalar fields in the charged Reissner-Nordstr\\"om black-hole spacetime may {\\it saturate} this quantum time-times-temperature inequality. Interestingly, we prove that potential violations of the bou...

  13. How muscle relaxation and laterotrusion resolve open locks of the temporomandibular joint. Forward dynamic 3D-modeling of the human masticatory system.

    Science.gov (United States)

    Tuijt, M; Koolstra, J H; Lobbezoo, F; Naeije, M

    2016-01-25

    Patients with symptomatic hypermobility of the temporomandibular joint report problems with the closing movement of their jaw. Some are even unable to close their mouth opening wide (open lock). Clinical experience suggests that relaxing the jaw muscles or performing a jaw movement to one side (laterotrusion) might be a solution. The aim of our study was to assess the potential of these strategies for resolving an open lock and we hypothesised that both strategies work equally well in resolving open locks. We assessed the interplay of muscle forces, joint reaction forces and their moments during closing of mouth, following maximal mouth opening. We used a 3D biomechanical model of the masticatory system with a joint shape and muscle orientation that predispose for an open lock. In a forward dynamics approach, the effect of relaxation and laterotrusion strategies was assessed. Performing a laterotrusion movement was predicted to release an open lock for a steeper anterior slope of the articular eminence than relaxing the jaw-closing muscles, herewith we rejected our hypothesis. Both strategies could provide a net jaw closing moment, but only the laterotrusion strategy was able to provide a net posterior force for steeper anterior slope angles. For both strategies, the temporalis muscle appeared pivotal to retrieve the mandibular condyles to the glenoid fossa, due to its' more dorsally oriented working lines. Copyright © 2015 Elsevier Ltd. All rights reserved.

  14. Piezoelectric vibration-driven locomotion systems - Exploiting resonance and bistable dynamics

    Science.gov (United States)

    Fang, Hongbin; Wang, K. W.

    2017-03-01

    While a piezoelectric-based vibration-driven system is an excellent candidate for actuating small-size crawling-type locomotion robots, it has the major drawback of limited stroke output that would severely constraint the system's locomotion performance. In this paper, to advance the state of the art, we propose two novel designs of piezoelectric vibration-driven locomotion systems. The first utilizes the resonant amplification concept, and the second explores the design of a bistable device. While these two ideas have been explored for piezoelectric actuation amplification in general, they have never been exploited for crawling-type robotic locomotion. Numerical analyses on both systems reveal that resonance and bistability can substantially increase the systems' average locomotion speed. Moreover, this research shows that with bistability, the system is able to output high average locomotion speed in a wider frequency band, possess multiple locomotion modes, and achieve fast switches among them. Through proof-of-concept prototypes, the predicted locomotion performance improvements brought by resonance and bistability are verified. Finally, the basin stability is evaluated to systematically describe the occurring probability of certain locomotion behavior of the bistable system, which would provide useful guideline to the design and control of bistable vibration-driven locomotion systems.

  15. Intramolecular Vibrational Dynamics of the Asymmetric &dbond;CH2 Hydride Stretch of Isobutene.

    Science.gov (United States)

    McWhorter; Pate

    1999-01-01

    The eigenstate-resolved, high-resolution (5 MHz) infrared spectrum of the asymmetric &dbond;CH2 hydride stretch of isobutene has been measured using an electric resonance optothermal spectrometer (EROS). This vibrational band near 3087 cm-1 was rotationally assigned with ground state microwave-infrared double-resonance spectroscopy. IVR rates from rotationally homogeneous IVR multiplets at values of total angular momentum, J ranging from J = 0 to J = 3 and Ka values of Ka = 0 to Ka = 2, were obtained. The average IVR lifetime for this vibrational mode is 105 ps and independent of rotational state. The experimental state density of the rotationless 000 vibrational state, approximately 150 states/cm-1, is in good agreement with the direct count result of 99 states/cm-1 using the C+3 v multiply sign in circle C-3 v (G36) molecular symmetry group. The lineshape profiles of the IVR multiplets are investigated in order to elucidate information concerning the dependence of IVR rates on the symmetry of the torsional wavefunction. We find that there is a common IVR rate among the various torsional symmetries. IVR lifetimes observed in the present study are compared to other asymmetric ethylenic hydride stretch IVR rates measured in our laboratory. Copyright 1999 Academic Press.

  16. Dynamics of transfer of electron excitation in a donor-acceptor system with a carbon chain and ways of its relaxation

    Directory of Open Access Journals (Sweden)

    M.M. Sevryukova

    2017-12-01

    Full Text Available The optical properties and dynamics of transport of electron excitation and the ways of its relaxation in the supramolecular D–π–A complex on the basis of merocyanines have been investigated. There have been found two components in the transfer of charge: fast and slow, which correspond to different conformational states of the carbon chain in merocyanines. It was found that the main photoluminescence of the studied molecular solutions of merocyanines by its nature is similar to the exciplex luminescence, as a manifestation of resonant and charge transfer interaction in an excited state. The lifetime in this state is about 2000 ps.

  17. Smooth transition between SMM and SCM-type slow relaxing dynamics for a 1-D assemblage of {Dy(nitronyl nitroxide)2} units.

    Science.gov (United States)

    Liu, Ruina; Li, Licun; Wang, Xiaoling; Yang, Peipei; Wang, Chao; Liao, Daizheng; Sutter, Jean-Pascal

    2010-04-21

    A model example for size effects on the dynamic susceptibility behavior is provided by the chain compound [{Dy(hfac)(3)NitPhIm(2)}Dy(hfac)(3)] (NitPhIm = 2-[4-(1-imidazole)phenyl]nitronyl nitroxide radical). The Arrhenius plot reveals two relaxation regimes attributed to SMM (Delta = 17.1 K and tau(0) = 17.5 x 10(-6) s) and SCM (Delta = 82.7 K and tau(0) = 8.8 x 10(-8) s) behaviors. The ferromagnetic exchange among the spin carriers has been established for the corresponding Gd derivative.

  18. Ultrafast relaxation kinetics of the dark S{sub 1} state in all-trans-{beta}-carotene explored by one- and two-photon pump-probe spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Kosumi, Daisuke, E-mail: kosumi@sci.osaka-cu.ac.jp [Department of Physics, Graduate School of Science, Tohoku University, 6-3 Aramaki-Aza-Aoba, Sendai 980-8578 (Japan); Abe, Kenta; Karasawa, Hiroshi [Department of Physics, Graduate School of Science, Tohoku University, 6-3 Aramaki-Aza-Aoba, Sendai 980-8578 (Japan); Fujiwara, Masazumi [Department of Physics, Graduate School of Science, Osaka City University, 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585 (Japan); Cogdell, Richard J. [Glasgow Biomedical Research Center, University of Glasgow, 120 University Place, Glasgow G12 8TA, Scotland (United Kingdom); Hashimoto, Hideki [Department of Physics, Graduate School of Science, Osaka City University, 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585 (Japan); JST/CREST, 4-1-8 Hon-chou, Kawaguchi, Saitama 332-0012 (Japan); Yoshizawa, Masayuki [Department of Physics, Graduate School of Science, Tohoku University, 6-3 Aramaki-Aza-Aoba, Sendai 980-8578 (Japan); JST/CREST, 4-1-8 Hon-chou, Kawaguchi, Saitama 332-0012 (Japan)

    2010-07-19

    Femtosecond one- and two-photon pump-probe dispersive spectroscopic measurements have been applied to the investigation of the vibrational relaxation kinetics of the dark S{sub 1} (2{sup 1}A{sub g}{sup -}) state in {beta}-carotene, combining a higher sensitive detection system with tunable visible and infrared excitation pulses. The two-photon excitation measurements enable the preferential detection of the dark S{sub 1} state. The tunable infrared excitation pulses allowed selective excitation to a different vibrational level of S{sub 1}. The S{sub 1} dynamics at early delay times depend strongly on excitation energy. A dependence of the initial S{sub 1} dynamics on excitation energy is discussed in term of the vibrational relaxation of S{sub 1}.

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

    Directory of Open Access Journals (Sweden)

    Malika Boumaiza

    2018-01-01

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

  20. Strongly coupled partitioned six degree-of-freedom rigid body motion solver with Aitken's dynamic under-relaxation

    Directory of Open Access Journals (Sweden)

    Jeng Hei Chow

    2016-07-01

    Full Text Available An implicit method of solving the six degree-of-freedom rigid body motion equations based on the second order Adams-Bashforth-Moulten method was utilised as an improvement over the leapfrog scheme by making modifications to the rigid body motion solver libraries directly. The implementation will depend on predictor-corrector steps still residing within the hybrid Pressure Implicit with Splitting of Operators - Semi-Implicit Method for Pressure Linked Equations (PIMPLE outer corrector loops to ensure strong coupling between fluid and motion. Aitken's under-relaxation is also introduced in this study to optimise the convergence rate and stability of the coupled solver. The resulting coupled solver ran on a free floating object tutorial test case when converged matches the original solver. It further allows a varying 70%–80% reduction in simulation times compared using a fixed under-relaxation to achieve the required stability.

  1. Practical considerations for investigation of protein conformational dynamics by {sup 15}N R{sub 1ρ} relaxation dispersion

    Energy Technology Data Exchange (ETDEWEB)

    Walinda, Erik [Kyoto University, Department of Molecular and Cellular Physiology, Graduate School of Medicine (Japan); Morimoto, Daichi; Shirakawa, Masahiro; Sugase, Kenji, E-mail: sugase@moleng.kyoto-u.ac.jp [Kyoto University, Department of Molecular Engineering, Graduate School of Engineering (Japan)

    2017-03-15

    It is becoming increasingly apparent that proteins are not static entities and that their function often critically depends on accurate sampling of multiple conformational states in aqueous solution. Accordingly, the development of methods to study conformational states in proteins beyond their ground-state structure (“excited states”) has crucial biophysical importance. Here we investigate experimental schemes for optimally probing chemical exchange processes in proteins on the micro- to millisecond timescale by {sup 15}N R{sub 1ρ} relaxation dispersion. The schemes use selective Hartmann–Hahn cross-polarization (CP) transfer for excitation, and derive peak integrals from 1D NMR spectra (Korzhnev et al. in J Am Chem Soc 127:713–721, 2005; Hansen et al. in J Am Chem Soc 131:3818–3819, 2009). Simulation and experiment collectively show that in such CP-based schemes care has to be taken to achieve accurate suppression of undesired off-resonance coherences, when using weak spin-lock fields. This then (i) ensures that relaxation dispersion profiles in the absence of chemical exchange are flat, and (ii) facilitates extraction of relaxation dispersion profiles in crowded regions of the spectrum. Further improvement in the quality of the experimental data is achieved by recording the free-induction decays in an interleaved manner and including a heating-compensation element. The reported considerations will particularly benefit the use of CP-based R{sub 1ρ} relaxation dispersion to analyze conformational exchange processes in larger proteins, where resonance line overlap becomes the main limiting factor.

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

    Directory of Open Access Journals (Sweden)

    Kaiyun Wang

    2016-01-01

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

  3. Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights

    Science.gov (United States)

    Chakraborty, Somendra Nath; English, Niall J.

    2015-10-01

    Equilibrium molecular dynamics (MD) simulations have been performed on cubic (sI and sII) polymorphs of methane hydrate, and hexagonal ice (ice Ih), to study the dynamical properties of hydrogen-bond vibrations and hydrogen-bond self-energy. It was found that hydrogen-bond energies are greatest in magnitude in sI hydrates, followed by sII, and their energies are least in magnitude in ice Ih. This is consistent with recent MD-based findings on thermal conductivities for these various materials [N. J. English and J. S. Tse, Phys. Rev. Lett. 103, 015901 (2009)], in which the lower thermal conductivity of sI methane hydrate was rationalised in terms of more strained hydrogen-bond arrangements. Further, modes for vibration and energy-transfer via hydrogen bonds in sI hydrate were found to occur at higher frequencies vis-à-vis ice Ih and sII hydrate in both the water-librational and OH⋯H regions because of the more strained nature of hydrogen bonds therein.

  4. Generalized approach to non-exponential relaxation

    Indian Academy of Sciences (India)

    Abstract. Non-exponential relaxation is a universal feature of systems as diverse as glasses, spin glasses, earthquakes, financial markets and the universe. Complex relaxation results from hierarchically constrained dynamics with the strength of the constraints being directly related to the form of the relaxation, which ...

  5. Molecular dynamics simulation of lattice structure, radiation damage, and vibrational spectra of zircon (ZrSiO{sub 4}).

    Energy Technology Data Exchange (ETDEWEB)

    Liu, G. K.; Zhuang, H.-Z.; Beitz, J. V.

    2000-11-03

    The lattice structure, phonon density of states, and infrared spectrum for crystalline zircon, ZrSiO{sub 4}, have been studied using a molecular dynamics (MD) simulation method that utilizes the Born-Mayer-Huggins and Coulomb pair potentials and the Stillinger-Weber three-body potential. A lattice block of ZrSiO{sub 4}, which contains 343 unit cells with dimensions of 4.6249 x 4.6249 x 4.1874 nm{sub 3} and containing 8232 ions, was considered in our calculations. The simulated lattice structure agreed with that determined from x-ray and neutron diffraction experiments. The vibrational modes and absorption spectrum were calculated based on the simulated lattice and compared with infrared absorption spectra. Characteristic lines in infrared spectra obtained from previous experiments on natural and synthetic zircon were assigned to specific bond structures by interactive MD simulations with variation of selected potential parameters. It is shown that the O-Si-O three-body correlations in the SiO{sub 4} tetrahedron significantly influence the spectrum. It is demonstrated that the oxygen ions that are parallel and perpendicular to the c-axis in the SiO{sub 4} tetrahedron are inequivalent and make different contributions to the vibration spectrum. The energy distribution among 24 atoms in a unit cell in the 1011-cm{sup {minus}1} vibrational mode is shown in Fig. 1. Comparison between the simulated infrared absorption spectrum and that from experiments on synthetic zircon is shown in Fig. 2. The interactive method of fitting simulated results to those determined from experiments may be used as a tool for studying nanostructure and thermodynamics properties of materials. The model potentials for the ZrSiO{sub 4} lattice are refined and further applied to MD simulation of lattice disordering and line broadening that are induced by radiation damage processes and amorphization. We have further simulated alpha-decay-induced damage and dynamical recovery in the lattice of Zr

  6. 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.

  7. Relationship between bond-breakage correlations and four-point correlations in heterogeneous glassy dynamics: configuration changes and vibration modes.

    Science.gov (United States)

    Shiba, Hayato; Kawasaki, Takeshi; Onuki, Akira

    2012-10-01

    We investigate the dynamic heterogeneities of glassy particle systems in the theoretical schemes of bond breakage and four-point correlation functions. In the bond-breakage scheme, we introduce the structure factor S(b)(q,t) and the susceptibility χ(b)(t) to detect the spatial correlations of configuration changes. Here χ(b)(t) attains a maximum at t=t(b)(max) as a function of time t, where the fraction of the particles with broken bonds φ(b)(t) is about 1/2. In the four-point scheme, treating the structure factor S(4)(q,t) and the susceptibility χ(4)(t), we detect superpositions of the heterogeneity of bond breakage and that of thermal low-frequency vibration modes. While the former grows slowly, the latter emerges quickly to exhibit complex space-time behavior. In two dimensions, the vibration modes extending over the system yield significant contributions to the four-point correlations, which depend on the system size logarithmically. A maximum of χ(4)(t) is attained at t=t(4)(max), where these two contributions become of the same order. As a result, t(4)(max) is considerably shorter than t(b)(max).

  8. Dynamics and supramolecular organization of the 1D spin transition polymeric chain compound [Fe(NH2trz)3](NO3)2. Muon spin relaxation.

    Science.gov (United States)

    Garcia, Yann; Campbell, Stewart J; Lord, James S; Boland, Yves; Ksenofontov, Vadim; Gütlich, Philipp

    2007-09-27

    The thermal spin transition that occurs in the polymeric chain compound [Fe(NH(2)trz)3](NO3)2 above room temperature has been investigated by zero-field muon spin relaxation (microSR) over the temperature range approximately 8-402 K. The depolarization curves are best described by a Lorentzian and a Gaussian line that represent fast and slow components, respectively. The spin transition is associated with a hysteresis loop of width DeltaT = 34 K (T1/2 upward arrow = 346 K and T1/2 downward arrow = 312 K) that has been delineated by the temperature variation of the initial asymmetry parameter, in good agreement with previously published magnetic measurements. Zero-field and applied field (20-2000 Oe) microSR measurements show the presence of diamagnetic muon species and paramagnetic muonium radical species (A = 753 +/- 77 MHz) over the entire temperature range. Fast dynamics have been revealed in the high-spin state of [Fe(NH(2)trz)3](NO3)2 with the presence of a Gaussian relaxation mode that is mostly due to the dipolar interaction with static nuclear moments. This situation, where the muonium radicals are totally decoupled and not able to sense paramagnetic fluctuations, implies that the high-spin dynamics fall outside the muon time scale. Insights to the origin of the cooperative effects associated with the spin transition of [Fe(NH(2)trz)3](NO3)2 through muon implantation are presented.

  9. Barnett relaxation in non-symmetric grains

    Science.gov (United States)

    Kolasi, Erald; Weingartner, Joseph C.

    2017-10-01

    Barnett relaxation, first described by Purcell in 1979, appears to play a major role in the alignment of grains with the interstellar magnetic field. In 1999, Lazarian and Draine proposed that Barnett relaxation and its relative, nuclear relaxation, can induce grains to flip. If this thermal flipping is rapid then the dynamical effect of torques that are fixed relative to the grain body can be greatly reduced. To date, detailed studies of Barnett relaxation have been confined to grains exhibiting dynamic symmetry. In 2009, Weingartner argued that internal relaxation cannot induce flips in any grains, whether they exhibit dynamic symmetry or not. In this work, we develop approximate expressions for the dissipation rate and diffusion coefficient for Barnett relaxation. We revisit the issue of internally induced thermal flipping, finding that it cannot occur for grains with dynamic symmetry, but does occur for grains lacking dynamic symmetry.

  10. Modified inelastic bouncing ball model for describing the dynamics of granular materials in a vibrated container

    Science.gov (United States)

    Balista, Junius André F.; Saloma, Caesar

    2015-01-01

    We show that at the onset of convection, the acceleration of a confined granular material is not necessarily equal to that of its vibrated container. Convection happens when the material is able to counter the downward gravitational pull and accelerates at a rate that is equal to the gravitational acceleration g. We modify the Inelastic Bouncing Ball Model and incorporate the transmissibility parameter Tr which measures the efficiency that the external force driving the container is transmitted to the material itself. For a specified Tr value, the material is represented by an inelastic bouncing ball with a time-of-flight T(Γ ;Tr) where Γ =A0ω2 / g, is the dimensionless container acceleration, and A0 and ω are the driving amplitude and angular frequency, respectively. For a given Γ-range, the T(Γ ;Tr) curve provides the bifurcation diagram of the perturbed material and a family of bifurcation diagrams is generated for a set of Tr values. We illustrate that Tr is useful in rationalizing experimental results produced by confined granular materials that is subjected to a range of applied force magnitudes. For the same physical set-up, the force transmission efficiency from the container to the grains may not remain constant as the force strength is varied. The efficiency is also affected by the presence or absence of air in the vibrated container.

  11. Measurement of dynamic patterns of an elastic membrane at bi-modal vibration using high speed electronic speckle pattern interferometry

    Energy Technology Data Exchange (ETDEWEB)

    Preciado, Jorge Sanchez; Lopez, Carlos Perez; Santoyo, Fernando Mendoza [Grupo de Metrología Optica, Centro de Investigaciones en Óptica, A. C. Loma del Bosque 115, Col. Lomas del Campestre, León, Guanajuato, 37150 (Mexico)

    2014-05-27

    Implementing a hybrid arrangement of Laser Doppler Vibrometry (LDV) and high speed Electronic Speckle Pattern Interferometry (ESPI) we were able to measure the dynamic patterns of a flat rectangular elastic membrane clamped at its edges stimulated with the sum of two resonance frequencies. ESPI is a versatile technique to analyze in real-time the deformation of a membrane since its low computational cost and easy implementation of the optical setup. Elastic membranes present nonlinear behaviors when stimulated with low amplitude signals. The elastic membrane under test, with several non rational related vibrating modals below the 200 Hz, was stimulated with two consecutives resonant frequencies. The ESPI patterns, acquired at high speed rates, shown a similar behavior for the dual frequency stimulation as in the case of patterns formed with the entrainment frequency. We think this may be related to the effects observed in the application of dual frequency stimulation in ultrasound.

  12. Vibrational dynamics of CO at single-crystal platinum electrodes in aqueous and non-aqueous electrolytes

    Science.gov (United States)

    Peremans, A.; Tadjeddine, A.; Zheng, W.-Q.; Le Rille, A.; Guyot-Sionnest, P.; Thiry, P. A.

    1996-12-01

    The vibrational dynamics of CO at two electrochemical interfaces is studied as a function of the electrode potential, for {CO}/{Pt(100) } in 0.1M aqueous H 2SO 4 and {CO}/{Pt(110) } in 0.05M C 16H 36ClNO 4 acetonitrile electrolyte. The measured lifetime of ˜1.7 ps is in line with those previously determined for dry CO-metal interfaces. The lifetime appears to be independent of the electrolyte composition, and unaffected by an electrode-potential variation as large as 2 V achieved for the non-aqueous electrolyte experiment. These measurements suggest that the 2π∗ CO acceptor orbital involved in the substrate/adsorbate charge transfer process is much broader than 0.8 eV.

  13. Multimode Vibrational Wave Packet Dynamics of Strong-Field-Ionized Methyl Iodide Probed by Femtosecond XUV Absorption Spectroscopy

    Science.gov (United States)

    Loh, Zhi-Heng; Wei, Zhengrong; Li, Jialin

    2017-04-01

    Studies of vibrational wave packets (VWPs) created on the neutral electronic ground-state by intense laser fields have identified R -selective depletion (RSD) as the dominant mechanism for their generation. Another mechanism that is proposed to give rise to VWPs, bond softening (BS), remains hitherto unobserved. Here, we employ femtosecond XUV absorption spectroscopy to investigate the VWP dynamics of CH3 I induced by intense laser fields. Analysis of the first-moment time traces computed about the neutral depletion region reveals both the fundamental and the hot bands of the C-I stretch mode. The initial oscillation phases of these vibrations distinguishes the contributions of RSD and BS to the generation of the VWP in the neutral species. The relative oscillation amplitudes that are associated with the two phases suggest that the C-I VWP is generated predominantly by BS. In the case of the CH3 I+ X 2E3 / 2 ion state, VWP motion along the C-I stretch mode is dominant over the CH3 umbrella mode. Moreover, the amplitudes of the VWPs are only 1 pm (C-I distance) and 1° (H-C-I bond angle). The ability to resolve such VWP dynamics points to the exquisite sensitivity of femtosecond XUV absorption spectroscopy to structural changes. This work is supported by a NTU start-up Grant, the A*Star SERC PSF (122-PSF-0011), the Ministry of Education AcRF (MOE2014-T2-2-052), and the award of a Nanyang Assistant Professorship to Z.-H.L.

  14. 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 ).

  15. Management of research reactor; dynamic characteristics analysis for reactor structures related with vibration of HANARO fuel assembly

    Energy Technology Data Exchange (ETDEWEB)

    Ahn, Chang Kee; Shim, Joo Sup [Shinwa Technology Information, Seoul (Korea)

    2001-04-01

    The objective of this study is to deduce the dynamic correlation between the fuel assembly and the reactor structure. Dynamic characteristics analyses for reactor structure related with vibration of HANARO fuel assembly have been performed For the dynamic characteristic analysis, the in-air models of the round and hexagonal flow tubes, 18-element and 36-element fuel assemblies, and reactor structure were developed. By calculating the hydrodynamic mass and distributing it on the in-air models, the in-water models of the flow tubes, the fuel assemblies, and the reactor structure were developed. Then, modal analyses for developed in-air and in-water models have been performed. Especially, two 18-element fuel assemblies and three 36-element fuel assemblies were included in the in-water reactor models. For the verification of the modal analysis results, the natural frequencies and the mode shapes of the fuel assembly were compared with those obtained from the experiment. Finally the analysis results of the reactor structure were compared with them performed by AECL Based on the reactor model without PCS piping, the in-water reactor model including the fuel assemblies was developed, and its modal analysis was performed. The analysis results demonstrate that there are no resonance between the fuel assembly and the reactor structures. 26 refs., 419 figs., 85 tabs. (Author)

  16. Fast relaxations in foam

    Science.gov (United States)

    Krishan, Kapilanjan; Helal, Ahmed; Höhler, Reinhard; Cohen-Addad, Sylvie

    2010-07-01

    Aqueous foams present an anomalous macroscopic viscoelastic response at high frequency, previously shown to arise from collective relaxations in the disordered bubble packing. We demonstrate experimentally how these mesoscopic dynamics are in turn tuned by physico-chemical processes on the scale of the gas-liquid interfaces. Two specific local dissipation processes are identified, and we show how the rigidity of the interfaces selects the dominant one, depending on the choice of the surfactant.

  17. Relaxation from particle production

    Science.gov (United States)

    Hook, Anson; Marques-Tavares, Gustavo

    2016-12-01

    We consider using particle production as a friction force by which to implement a "Relaxion" solution to the electroweak hierarchy problem. Using this approach, we are able to avoid superplanckian field excursions and avoid any conflict with the strong CP problem. The relaxation mechanism can work before, during or after inflation allowing for inflationary dynamics to play an important role or to be completely decoupled.

  18. Identification of dynamic characteristics by field vibration test in Tsurumi Tsubasa bridge; Tsurumi Tsubasakyo no shindo jikken ni yoru doteki tokusei no dotei

    Energy Technology Data Exchange (ETDEWEB)

    Yamaguchi, H. [Saitama University, Saitama (Japan). Faculty of Engineering; Takano, H.; Ogasawara, M.; Shimosato, T. [Metropolitan Expressway Public Corp., Tokyo (Japan); Kato, M.; Okada, J. [NKK Corp., Tokyo (Japan)

    1996-07-21

    Field vibration test of the Tsurumi Tsubasa Bridge, a long span cable stayed bridge, has been conducted. Focusing on its dynamic characteristics, an identification method from test results and its validity were investigated. The natural frequency identified using mode circle and resonance curve from steady vibration test agreed with that identified by the peak method from free damping test. Accordingly, there was no difference due to identification methods, and both methods provided appropriate accuracy. The natural vibration mode obtained from the steady vibration test agreed with that obtained by the eigenvalue analysis. The dispersion of experimental values, which indicates the adaptation to mode circle method, became a scale indicating reliability of identified values. When the damping obtained by the half power method for the microtremors test is compared with that identified from the steady vibration test and free damping test, it is required to compare them at lower amplitude level region, considering that the amplitude level of microtremors test is very low. For the dynamic characteristics of the Tsurumi Tsubasa Bridge, it was found that it has lower natural frequency and higher modal damping compared with other cable stayed bridges with similar scale of span. 18 refs., 13 figs., 4 tabs.

  19. Non-resonant dynamic stark control of vibrational motion with optimized laser pulses

    DEFF Research Database (Denmark)

    Thomas, Esben Folger; Henriksen, Niels Engholm

    2016-01-01

    The term dynamic Stark control (DSC) has been used to describe methods of quantum control related to the dynamic Stark effect, i.e., a time-dependent distortion of energy levels. Here, we employ analytical models that present clear and concise interpretations of the principles behind DSC. Within ...

  20. Ultrafast structural and vibrational dynamics of the hydration shell around DNA

    Directory of Open Access Journals (Sweden)

    Szyc Ł

    2013-03-01

    Full Text Available Two-dimensional infrared spectroscopy in the frequency range of OH- and NH stretch excitations serves for a direct mapping of hydration dynamics around DNA. A moderate slowing down of structural dynamics and resonant OH stretch energy transfer is observed in the DNA water shell compared to bulk water.

  1. 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

  2. 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.

  3. The dynamics of peptide-water interactions in dialanine: An ultrafast amide I 2D IR and computational spectroscopy study

    Science.gov (United States)

    Feng, Chi-Jui; Tokmakoff, Andrei

    2017-08-01

    We present a joint experimental and computational study of the dynamic interactions of dialanine (Ala-Ala) with water, comparing the results of ultrafast 2D IR and infrared transient absorption spectroscopy of its amide I vibration with spectra modeled from molecular dynamics (MD) simulations. The experimental data are analyzed to describe vibrational frequency fluctuations, vibrational energy relaxation, and chemical exchange processes. The origin of these processes in the same underlying fluctuating forces allows a common description in terms of the fluctuations and conformational dynamics of the peptide and associated solvent. By comparing computational spectroscopy from MD simulations with multiple force fields and water models, we describe how the dynamics of water hydrogen bond fluctuations and switching processes act as a source of friction that governs the dephasing and vibrational relaxation, and provide a description of coupled water and peptide motions that give rise to spectroscopic exchange processes.

  4. Calculation of exact vibration modes for plane grillages by the dynamic stiffness method

    Science.gov (United States)

    Hallauer, W. L., Jr.; Liu, R. Y. L.

    1982-01-01

    A dynamic stiffness method is developed for the calculation of the exact modal parameters for plane grillages which consist of straight and uniform beams with coincident elastic and inertial axes. Elementary bending-torsion beam theory is utilized, and bending translation is restricted to one direction. The exact bending-torsion dynamic stiffness matrix is obtained for a straight and uniform beam element with coincident elastic and inertial axes. The element stiffness matrices are assembled using the standard procedure of the static stiffness method to form the dynamic stiffness matrix of the complete grillage. The exact natural frequencies, mode shapes, and generalized masses of the grillage are then calculated by solving a nonlinear eigenvalue problem based on the dynamic stiffness matrix. The exact modal solutions for an example grillage are calculated and compared with the approximate solutions obtained by using the finite element method.

  5. Numerical evidence for universality in the relaxation dynamics of near-extremal Kerr–Newman black holes

    Energy Technology Data Exchange (ETDEWEB)

    Hod, Shahar, E-mail: shaharhod@gmail.com [The Ruppin Academic Center, 40250, Emeq Hefer (Israel); The Hadassah Institute, 91010, Jerusalem (Israel)

    2015-12-22

    The coupled gravitational-electromagnetic quasinormal resonances of charged rotating Kerr–Newman black holes are explored. In particular, using the recently published numerical data of Dias et al. (Phys Rev Lett 114:151101, 2015), we show that the characteristic relaxation times τ≡1/Iω{sub 0} of near-extremal Kerr–Newman black holes in the regime Q/r{sub +}≤0.9 are described, to a very good degree of accuracy, by the simple universal relation τ×T{sub BH}=π{sup -1} (here Q,r{sub +}, and T{sub BH} are respectively the electric charge, horizon radius, and temperature of the Kerr–Newman black hole, and ω{sub 0} is the fundamental quasinormal resonance of the perturbed black-hole spacetime)

  6. Numerical evidence for universality in the relaxation dynamics of near-extremal Kerr-Newman black holes

    Energy Technology Data Exchange (ETDEWEB)

    Hod, Shahar [The Ruppin Academic Center, Emeq Hefer (Israel); The Hadassah Institute, Jerusalem (Israel)

    2015-12-15

    The coupled gravitational-electromagnetic quasinormal resonances of charged rotating Kerr-Newman black holes are explored. In particular, using the recently published numerical data of Dias et al. (Phys Rev Lett 114:151101, 2015), we show that the characteristic relaxation times τ ≡ 1/Iω{sub 0} of near-extremal Kerr-Newman black holes in the regime Q/r{sub +} ≤ 0.9 are described, to a very good degree of accuracy, by the simple universal relation τ x T{sub BH} = π{sup -1} (here Q/r{sub +}, and T{sub BH} are respectively the electric charge, horizon radius, and temperature of the Kerr-Newman black hole, and ω{sub 0} is the fundamental quasinormal resonance of the perturbed black-hole spacetime). (orig.)

  7. Subpicosecond conformational dynamics of small peptides probed by two-dimensional vibrational spectroscopy

    Science.gov (United States)

    Woutersen, Sander; Mu, Yuguang; Stock, Gerhard; Hamm, Peter

    2001-01-01

    The observation of subpicosecond fluctuations in the conformation of a small peptide in water is demonstrated. We use an experimental method that is specifically sensitive to conformational dynamics taking place on an ultrafast time scale. Complementary molecular-dynamics simulations confirm that the conformational fluctuations exhibit a subpicosecond component, the time scale and amplitude of which agree well with those derived from the experiment. PMID:11553784

  8. Using Bio-Functionalized Magnetic Nanoparticles and Dynamic Nuclear Magnetic Resonance to Characterize the Time-Dependent Spin-Spin Relaxation Time for Sensitive Bio-Detection

    Directory of Open Access Journals (Sweden)

    Shu-Hsien Liao

    2014-11-01

    Full Text Available In this work, we report the use of bio-functionalized magnetic nanoparticles (BMNs and dynamic magnetic resonance (DMR to characterize the time-dependent spin-spin relaxation time for sensitive bio-detection. The biomarkers are the human C-reactive protein (CRP while the BMNs are the anti-CRP bound onto dextran-coated Fe3O4 particles labeled as Fe3O4-antiCRP. It was found the time-dependent spin-spin relaxation time, T2, of protons decreases as time evolves. Additionally, the ΔT2 of of protons in BMNs increases as the concentration of CRP increases. We attribute these to the formation of the magnetic clusters that deteriorate the field homogeneity of nearby protons. A sensitivity better than 0.1 μg/mL for assaying CRP is achieved, which is much higher than that required by the clinical criteria (0.5 mg/dL. The present MR-detection platform shows promise for further use in detecting tumors, viruses, and proteins.

  9. 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.

  10. Design and Experimental Implementation of a Beam-Type Twin Dynamic Vibration Absorber for a Cantilevered Flexible Structure Carrying an Unbalanced Rotor: Numerical and Experimental Observations

    Directory of Open Access Journals (Sweden)

    Abdullah Özer

    2015-01-01

    Full Text Available This paper presents experimental and numerical results about the effectiveness of a beam-type twin dynamic vibration absorber for a cantilevered flexible structure carrying an unbalanced rotor. An experimental laboratory prototype setup has been built and implemented in our laboratory and numerical investigations have been performed through finite element analysis. The proposed system design consists of a primary cantilevered flexible structure with an attached dual-mass cantilevered secondary dynamic vibration absorber arrangement. In addition, an unbalanced rotor system is attached to the tip of the flexible cantilevered structure to inspect the system response under harmonic excitations. Numerical findings and experimental observations have revealed that significant vibration reductions are possible with the proposed dual-mass, cantilevered dynamic vibration absorber on a flexible cantilevered platform carrying an unbalanced rotor system at its tip. The proposed system is efficient and it can be practically tuned for variety of design and operating conditions. The designed setup and the results in this paper can serve for practicing engineers, researchers and can be used for educational purposes.

  11. The dynamic response of prone-to-fall columns to ambient vibrations: comparison between measurements and numerical modelling

    Science.gov (United States)

    Valentin, J.; Capron, A.; Jongmans, D.; Baillet, L.; Bottelin, P.; Donze, F.; Larose, E.; Mangeney, A.

    2017-02-01

    Seismic noise measurements (ambient vibrations) have been increasingly used in rock slope stability assessment for both investigation and monitoring purposes. Recent studies made on gravitational hazard revealed significant spectral amplification at given frequencies and polarization of the wave-field in the direction of maximum rock slope displacement. Different properties (resonance frequencies, polarization and spectral ratio amplitudes) can be derived from the spectral analysis of the seismic noise to characterize unstable rock masses. The objective here is to identify the dynamic parameters that could be used to gain information on prone-to-fall rock columns' geometry. To do so, the dynamic response of prone-to-fall columns to seismic noise has been studied on two different sites exhibiting cliff-like geometry. Dynamic parameters (main resonance frequency and spectral ratio amplitudes) that could characterize the column decoupling were extracted from seismic noise and their variations were studied taking into account the external environmental parameter fluctuations. Based on this analysis, a two-dimensional numerical model has been set up to assess the influence of the rear vertical fractures identified on both sites on the rock column motion response. Although a simple relation was found between spectral ratio amplitudes and the rock column slenderness, it turned out that the resonance frequency is more stable than the spectral ratio amplitudes to characterize this column decoupling, provided that the elastic properties of the column can be estimated. The study also revealed the effect of additional remote fractures on the dynamic parameters, which in turn could be used for detecting the presence of such discontinuities.

  12. Vibrational circular dichroism from ab initio molecular dynamics and nuclear velocity perturbation theory in the liquid phase

    Science.gov (United States)

    Scherrer, Arne; Vuilleumier, Rodolphe; Sebastiani, Daniel

    2016-08-01

    We report the first fully ab initio calculation of dynamical vibrational circular dichroism spectra in the liquid phase using nuclear velocity perturbation theory (NVPT) derived electronic currents. Our approach is rigorous and general and thus capable of treating weak interactions of chiral molecules as, e.g., chirality transfer from a chiral molecule to an achiral solvent. We use an implementation of the NVPT that is projected along the dynamics to obtain the current and magnetic dipole moments required for accurate intensities. The gauge problem in the liquid phase is resolved in a twofold approach. The electronic expectation values are evaluated in a distributed origin gauge, employing maximally localized Wannier orbitals. In a second step, the gauge invariant spectrum is obtained in terms of a scaled molecular moments, which allows to systematically include solvent effects while keeping a significant signal-to-noise ratio. We give a thorough analysis and discussion of this choice of gauge for the liquid phase. At low temperatures, we recover the established double harmonic approximation. The methodology is applied to chiral molecules ((S)-d2-oxirane and (R)-propylene-oxide) in the gas phase and in solution. We find an excellent agreement with the theoretical and experimental references, including the emergence of signals due to chirality transfer from the solute to the (achiral) solvent.

  13. Paramagnetic proton nuclear magnetic relaxation in the Ni2 hexa-aquo complex

    Science.gov (United States)

    Westlund, Per-Olof; Benetis, Nikolas; Wennerström, Håkan

    The nuclear magnetic relaxation of the protons in the Ni2+(H2O)6 complex is analysed using a previously developed formalism (Benetis et al. 1983, Molec. Phys., 48, 329) for the description of paramagnetic nuclear spin relaxation in systems with a complex electron spin relaxation. The nuclear spin relaxation can be described within the Redfield theory and the transverse relaxation rate is expressed in terms of a spectral density K1, -1(ωI), which is the Fourier-Laplace transform of a complex correlation function. In the Ni2+(H2O) complex the electron spin relaxation is caused by the zero field splitting (ZFS) and to evaluate the correlation function it is necessary to specify the dynamics of the ZFS. Three models are considered for this motion: (i) modulation of the ZFS by quantized vibrations, (ii) a classical pseudo-rotation of the ZFS at constant amplitude and (iii) a classical motion of the ZFS in an harmonic potential governed by the Smoluchowski equation.

  14. Vibrational properties of Cu3XY4 sulvanites (X = Nb, Ta, and V; and Y = S, and Se) by ab initio molecular dynamics

    Science.gov (United States)

    Peralta, Joaquín; Valencia-Balvín, Camilo

    2017-09-01

    In this work, we present a structural and dynamic characterisation of six different types of sulvanites Cu3 X Y 4 with X = Nb, V and Ta, and Y = S and Se. These materials have been the subject of intense study in recent times primarily as potential candidates for solar cell devices, as well as for their enhanced opto-electrical properties. Here, by means of first-principles calculations, we study the structural and dynamic behaviour of these materials at different temperatures, which is important for use of these materials in high-temperature conditions. In this work the dynamic and structural properties are studied using the Density Functional Theory technique. The simulations were performed at four different temperatures, ranging from room temperature to 1500 K. By using first-principles molecular dynamics in the microcanonical ensemble, we are able to determine the vibrational spectra of these sulvanites. With this information we report for the first time the partial vibrational density of states of these structures at different temperatures. With these results we determine the vibrational properties of the basic building blocks of those sulvanites and their dynamic behaviour under temperature effects. We also show that the building blocks that which make up these structures, remain stable as the temperature increases.

  15. Non-equilibrium Casimir force between vibrating plates.

    Directory of Open Access Journals (Sweden)

    Andreas Hanke

    Full Text Available We study the fluctuation-induced, time-dependent force between two plates confining a correlated fluid which is driven out of equilibrium mechanically by harmonic vibrations of one of the plates. For a purely relaxational dynamics of the fluid we calculate the fluctuation-induced force generated by the vibrating plate on the plate at rest. The time-dependence of this force is characterized by a positive lag time with respect to the driving. We obtain two distinctive contributions to the force, one generated by diffusion of stress in the fluid and another related to resonant dissipation in the cavity. The relation to the dynamic Casimir effect of the electromagnetic field and possible experiments to measure the time-dependent Casimir force are discussed.

  16. A Nonlinear Dynamic Model and Free Vibration Analysis of Deployable Mesh Reflectors

    Science.gov (United States)

    Shi, H.; Yang, B.; Thomson, M.; Fang, H.

    2011-01-01

    This paper presents a dynamic model of deployable mesh reflectors, in which geometric and material nonlinearities of such a space structure are fully described. Then, by linearization around an equilibrium configuration of the reflector structure, a linearized model is obtained. With this linearized model, the natural frequencies and mode shapes of a reflector can be computed. The nonlinear dynamic model of deployable mesh reflectors is verified by using commercial finite element software in numerical simulation. As shall be seen, the proposed nonlinear model is useful for shape (surface) control of deployable mesh reflectors under thermal loads.

  17. A Framework for Extension of Dynamic Finite Element Formulation to Flexural Vibration Analysis of Thin Plates

    Directory of Open Access Journals (Sweden)

    Mohammad M. Elahi

    2017-01-01

    Full Text Available Dynamic Finite Element formulation is a powerful technique that combines the accuracy of the exact analysis with wide applicability of the finite element method. The infinite dimensionality of the exact solution space of plate equation has been a major challenge for development of such elements for the dynamic analysis of flexible two-dimensional structures. In this research, a framework for such extension based on subset solutions is proposed. An example element is then developed and implemented in MATLAB® software for numerical testing, verification, and validation purposes. Although the presented formulation is not exact, the element exhibits good convergence characteristics and can be further enriched using the proposed framework.

  18. Effects of amantadine on the dynamics of membrane-bound influenza A M2 transmembrane peptide studied by NMR relaxation

    Energy Technology Data Exchange (ETDEWEB)

    Cady, Sarah D.; Hong Mei [Iowa State University, Department of Chemistry (United States)], E-mail: mhong@iastate.edu

    2009-09-15

    The molecular motions of membrane proteins in liquid-crystalline lipid bilayers lie at the interface between motions in isotropic liquids and in solids. Specifically, membrane proteins can undergo whole-body uniaxial diffusion on the microsecond time scale. In this work, we investigate the {sup 1}H rotating-frame spin-lattice relaxation (T{sub 1{rho}}) caused by the uniaxial diffusion of the influenza A M2 transmembrane peptide (M2TMP), which forms a tetrameric proton channel in lipid bilayers. This uniaxial diffusion was proved before by {sup 2}H, {sup 15}N and {sup 13}C NMR lineshapes of M2TMP in DLPC bilayers. When bound to an inhibitor, amantadine, the protein exhibits significantly narrower linewidths at physiological temperature. We now investigate the origin of this line narrowing through temperature-dependent {sup 1}H T{sub 1{rho}} relaxation times in the absence and presence of amantadine. Analysis of the temperature dependence indicates that amantadine decreases the correlation time of motion from 2.8 {+-} 0.9 {mu}s for the apo peptide to 0.89 {+-} 0.41 {mu}s for the bound peptide at 313 K. Thus the line narrowing of the bound peptide is due to better avoidance of the NMR time scale and suppression of intermediate time scale broadening. The faster diffusion of the bound peptide is due to the higher attempt rate of motion, suggesting that amantadine creates better-packed and more cohesive helical bundles. Analysis of the temperature dependence of ln (T{sub 1{rho}}{sup -1}) indicates that the activation energy of motion increased from 14.0 {+-} 4.0 kJ/mol for the apo peptide to 23.3 {+-} 6.2 kJ/mol for the bound peptide. This higher activation energy indicates that excess amantadine outside the protein channel in the lipid bilayer increases the membrane viscosity. Thus, the protein-bound amantadine speeds up the diffusion of the helical bundles while the excess amantadine in the bilayer increases the membrane viscosity.

  19. Effects of amantadine on the dynamics of membrane-bound influenza A M2 transmembrane peptide studied by NMR relaxation.

    Science.gov (United States)

    Cady, Sarah D; Hong, Mei

    2009-09-01

    The molecular motions of membrane proteins in liquid-crystalline lipid bilayers lie at the interface between motions in isotropic liquids and in solids. Specifically, membrane proteins can undergo whole-body uniaxial diffusion on the microsecond time scale. In this work, we investigate the (1)H rotating-frame spin-lattice relaxation (T (1rho)) caused by the uniaxial diffusion of the influenza A M2 transmembrane peptide (M2TMP), which forms a tetrameric proton channel in lipid bilayers. This uniaxial diffusion was proved before by (2)H, (15)N and (13)C NMR lineshapes of M2TMP in DLPC bilayers. When bound to an inhibitor, amantadine, the protein exhibits significantly narrower linewidths at physiological temperature. We now investigate the origin of this line narrowing through temperature-dependent (1)H T (1rho) relaxation times in the absence and presence of amantadine. Analysis of the temperature dependence indicates that amantadine decreases the correlation time of motion from 2.8 +/- 0.9 mus for the apo peptide to 0.89 +/- 0.41 micros for the bound peptide at 313 K. Thus the line narrowing of the bound peptide is due to better avoidance of the NMR time scale and suppression of intermediate time scale broadening. The faster diffusion of the bound peptide is due to the higher attempt rate of motion, suggesting that amantadine creates better-packed and more cohesive helical bundles. Analysis of the temperature dependence of ln(T_1rho(-1)) indicates that the activation energy of motion increased from 14.0 +/- 4.0 kJ/mol for the apo peptide to 23.3 +/- 6.2 kJ/mol for the bound peptide. This higher activation energy indicates that excess amantadine outside the protein channel in the lipid bilayer increases the membrane viscosity. Thus, the protein-bound amantadine speeds up the diffusion of the helical bundles while the excess amantadine in the bilayer increases the membrane viscosity.

  20. Quantitative measurement of exchange dynamics in proteins via {sup 13}C relaxation dispersion of {sup 13}CHD{sub 2}-labeled samples

    Energy Technology Data Exchange (ETDEWEB)

    Rennella, Enrico; Schuetz, Anne K.; Kay, Lewis E., E-mail: kay@pound.med.utoronto.ca [University of Toronto, Departments of Molecular Genetics, Biochemistry and Chemistry (Canada)

    2016-06-15

    Methyl groups have emerged as powerful probes of protein dynamics with timescales from picoseconds to seconds. Typically, studies involving high molecular weight complexes exploit {sup 13}CH{sub 3}- or {sup 13}CHD{sub 2}-labeling in otherwise highly deuterated proteins. The {sup 13}CHD{sub 2} label offers the unique advantage of providing {sup 13}C, {sup 1}H and {sup 2}H spin probes, however a disadvantage has been the lack of an experiment to record {sup 13}C Carr–Purcell–Meiboom–Gill relaxation dispersion that monitors millisecond time-scale dynamics, implicated in a wide range of biological processes. Herein we develop an experiment that eliminates artifacts that would normally result from the scalar coupling between {sup 13}C and {sup 2}H spins that has limited applications in the past. The utility of the approach is established with a number of applications, including measurement of ms dynamics of a disease mutant of a 320 kDa p97 complex.

  1. Ultrafast dynamics in iron tetracarbonyl olefin complexes investigated with two-dimensional vibrational spectroscopy

    NARCIS (Netherlands)

    Panman, M.R.; Newton, A.C.; Vos, J.; van den Bosch, B.; Bocokić, V.; Reek, J.N.H.; Woutersen, S.

    2013-01-01

    The dynamics of iron tetracarbonyl olefin complexes has been investigated using two-dimensional infrared (2D-IR) spectroscopy. Cross peaks between all CO-stretching bands show that the CO-stretch modes are coupled, and from the cross-peak anisotropies we can confirm previous assignments of the

  2. Use of controlled dynamic impacts on hierarchically structured seismically hazardous faults for seismically safe relaxation of shear stresses

    Science.gov (United States)

    Ruzhich, Valery V.; Psakhie, Sergey G.; Levina, Elena A.; Shilko, Evgeny V.; Grigoriev, Alexandr S.

    2017-12-01

    In the paper we briefly outline the experience in forecasting catastrophic earthquakes and the general problems in ensuring seismic safety. The purpose of our long-term research is the development and improvement of the methods of man-caused impacts on large-scale fault segments to safely reduce the negative effect of seismodynamic failure. Various laboratory and large-scale field experiments were carried out in the segments of tectonic faults in Baikal rift zone and in main cracks in block-structured ice cove of Lake Baikal using the developed measuring systems and special software for identification and treatment of deformation response of faulty segments to man-caused impacts. The results of the study let us to ground the necessity of development of servo-controlled technologies, which are able to provide changing the shear resistance and deformation regime of fault zone segments by applying vibrational and pulse triggering impacts. We suppose that the use of triggering impacts in highly stressed segments of active faults will promote transferring the geodynamic state of these segments from a metastable to a more stable and safe state.

  3. Relaxation Dynamics in Photoexcited Chiral Molecules Studied by Time-Resolved Photoelectron Circular Dichroism: Toward Chiral Femtochemistry

    CERN Document Server

    Comby, Antoine; Boggio-Pasqua, Martial; Descamps, Dominique; Légaré, Francois; Nahon, Laurent; Petit, Stéphane; Pons, Bernard; Fabre, Baptiste; Mairesse, Yann; Blanchet, Valérie

    2016-01-01

    Unravelling the main initial dynamics responsible for chiral recognition is a key stepin the understanding of many biological processes. However this challenging task requires a sensitive enantiospecic probe to investigate molecular dynamics on their natural femtosecond timescale. Here we show that, in the gas phase, the ultrafast relaxationdynamics of photoexcited chiral molecules can be tracked by recording Time-ResolvedPhotoElectron Circular Dichroism (TR-PECD) resulting from the photoionisation bya circularly polarized probe pulse. A large forward/backward asymmetry along theprobe propagation axis is observed in the photoelectron angular distribution. Its evolution with pump-probe delay reveals ultrafast dynamics that are inaccessible in theangle-integrated photoelectron spectrum nor via the usual electron emission anisotropyparameter ($\\beta$). PECD, which originates from the electron scattering in the chiral molecular potential, appears as a new sensitive observable for ultrafast molecular dynamicsin ch...

  4. Relaxation in a completely integrable many-body quantum system: an ab initio study of the dynamics of the highly excited states of 1D lattice hard-core bosons.

    Science.gov (United States)

    Rigol, Marcos; Dunjko, Vanja; Yurovsky, Vladimir; Olshanii, Maxim

    2007-02-02

    In this Letter we pose the question of whether a many-body quantum system with a full set of conserved quantities can relax to an equilibrium state, and, if it can, what the properties of such a state are. We confirm the relaxation hypothesis through an ab initio numerical investigation of the dynamics of hard-core bosons on a one-dimensional lattice. Further, a natural extension of the Gibbs ensemble to integrable systems results in a theory that is able to predict the mean values of physical observables after relaxation. Finally, we show that our generalized equilibrium carries more memory of the initial conditions than the usual thermodynamic one. This effect may have many experimental consequences, some of which have already been observed in the recent experiment on the nonequilibrium dynamics of one-dimensional hard-core bosons in a harmonic potential [T. Kinoshita et al., Nature (London) 440, 900 (2006)10.1038/nature04693].

  5. SRG110 Stirling Generator Dynamic Simulator Vibration Test Results and Analysis Correlation

    Science.gov (United States)

    Lewandowski, Edward J.; Suarez, Vicente J.; Goodnight, Thomas W.; Callahan, John

    2007-01-01

    The U.S. Department of Energy (DOE), Lockheed Martin (LM), and NASA Glenn Research Center (GRC) have been developing the Stirling Radioisotope Generator (SRG110) for use as a power system for space science missions. The launch environment enveloping potential missions results in a random input spectrum that is significantly higher than historical radioisotope power system (RPS) launch levels and is a challenge for designers. Analysis presented in prior work predicted that tailoring the compliance at the generator-spacecraft interface reduced the dynamic response of the system thereby allowing higher launch load input levels and expanding the range of potential generator missions. To confirm analytical predictions, a dynamic simulator representing the generator structure, Stirling convertors and heat sources were designed and built for testing with and without a compliant interface. Finite element analysis was performed to guide the generator simulator and compliant interface design so that test modes and frequencies were representative of the SRG110 generator. This paper presents the dynamic simulator design, the test setup and methodology, test article modes and frequencies and dynamic responses, and post-test analysis results. With the compliant interface, component responses to an input environment exceeding the SRG110 qualification level spectrum were all within design allowables. Post-test analysis included finite element model tuning to match test frequencies and random response analysis using the test input spectrum. Analytical results were in good overall agreement with the test results and confirmed previous predictions that the SRG110 power system may be considered for a broad range of potential missions, including those with demanding launch environments.

  6. Quantum dynamics study on the binding of a positron to vibrationally excited states of hydrogen cyanide molecule

    Science.gov (United States)

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

    2017-05-01

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

  7. 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...... phenomena and work with advanced tools such as perturbation analysis and bifurcation analysis. Explaining theory in terms of relevant examples from real systems, this book is user-friendly and meets the increasing interest in non-linear dynamics in mechanical/structural engineering and applied mathematics...

  8. Coupled dynamics of vortex-induced vibration and stationary wall at low Reynolds number

    Science.gov (United States)

    Li, Zhong; Jaiman, Rajeev K.; Khoo, Boo Cheong

    2017-09-01

    The flow past an elastically mounted circular cylinder placed in proximity to a plane wall is numerically studied in both two dimensions (2D) and three dimensions (3D). This paper aims to explain the mechanism of the cylinder bottom shear layer roll-up suppression in the context of laminar vortex-induced vibration (VIV) of a cylinder placed in the vicinity of a plane stationary wall. In 2D simulations, VIV of a near-wall cylinder with structure-to-displaced fluid mass ratios of m* = 2 and 10 is investigated at the Reynolds number of Re = 100 at a representative gap ratio of e/D = 0.90, where e denotes the gap distance between the cylinder surface and the plane wall. First, the cylinder is placed at five different upstream distances, LU, to study the effects of the normalized wall boundary layer thickness, δ /D , on the hydrodynamic quantities involved in the VIV of a near-wall cylinder. It is found that the lock-in range shifts towards the direction of the higher reduced velocity Ur as δ /D increases and that the lock-in range widens as m* reduces. Second, via visualization of the vortex shedding patterns, four different modes are classified and the regime maps are provided for both m* = 2 and 10. Third, the proper orthogonal decomposition analysis is employed to assess the cylinder bottom shear layer roll-up suppression mechanism. For 3D simulations at Re = 200, the circular cylinder of a mass ratio of m* = 10 with a spanwise length of 4D is placed at a gap ratio of e/D = 0.90 and an upstream distance of LU = 10D. The 3D vortex patterns are investigated to re-affirm the vortex shedding suppression mechanism. The pressure distributions around the cylinder are identified within one oscillation cycle of VIV. The pressure and the shear stress distributions on the bottom wall are examined to demonstrate the effects of near-wall VIV on the force distributions along the plane wall. It is found that both the suction pressure and the shear stress right below the cylinder

  9. Do irregular grids make a difference? Relaxing the spatial regularity assumption, in cellular models of social dynamics

    NARCIS (Netherlands)

    Flache, A; Hegselmann, R

    2001-01-01

    Three decades of CA-modelling in the social sciences have shown that the cellular automata framework is a useful tool to explore the relationship between micro assumptions and macro outcomes in social dynamics. However, virtually all CA-applications in the social sciences rely on a potentially

  10. Do Irregular Grids make a Difference? Relaxing the Spatial Regularity Assumption in Cellular Models of Social Dynamics

    NARCIS (Netherlands)

    Flache, Andreas; Hegselmann, Rainer

    2001-01-01

    Three decades of CA-modelling in the social sciences have shown that the cellular automata framework is a useful tool to explore the relationship between micro assumptions and macro outcomes in social dynamics. However, virtually all CA-applications in the social sciences rely on a potentially

  11. The Generalized Coherent State ansatz: Application to quantum electron-vibrational dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Borrelli, Raffaele, E-mail: raffaele.borrelli@unito.it [DISAFA, Università di Torino, I-10095 Grugliasco (Italy); Gelin, Maxim F. [Departement of Chemistry, Technische Universität München, D-85747 Garching (Germany)

    2016-12-20

    A new ansatz for molecular vibronic wave functions based on a superposition of time-dependent Generalized Coherent States is developed and analysed. The methodology is specifically tailored to describe the time evolution of the wave function of a system in which several interacting electronic states are coupled to a bath of harmonic oscillators. The equations of motion for the wave packet parameters are obtained by using the Dirac–Frenkel time-dependent variational principle. The methodology is used to describe the quantum dynamical behavior of a model polaron system and its scaling and convergence properties are discussed and compared with numerically exact results.

  12. 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.

  13. On the effect of thermal treatment and hydrogen vibrational dynamics in sodium alanates: An inelastic neutron scattering study

    Energy Technology Data Exchange (ETDEWEB)

    Albinati, A., E-mail: Alberto.Albinati@unimi.it [Dipartimento di Chimica Strutturale e Stereochimica Inorganica, Universita degli Studi di Milano, via G. Venezian 21, 20133 Milan (Italy); Colognesi, D. [Consiglio Nazionale delle Ricerche, Istituto di Sistemi Complessi, via Madonna del Piano 10, 50019 Sesto Fiorentino (Finland) (Italy); Georgiev, P.A. [Dipartimento di Chimica Strutturale e Stereochimica Inorganica, Universita degli Studi di Milano, via G. Venezian 21, 20133 Milan (Italy); Jensen, C.M. [Department of Chemistry, University of Hawaii, Honolulu, HI 96822 (United States); Ramirez-Cuesta, A.J. [ISIS facility, Rutherford Appleton Laboratory, Chilton, Didcot OX11 0QX (United Kingdom)

    2012-05-15

    Highlights: Black-Right-Pointing-Pointer High resolution INS spectra of thermally treated NaAlH{sub 4} and Na{sub 3}AlH{sub 6}. Black-Right-Pointing-Pointer Detailed spectral features assignments based on high quality DFT(GGA) calculations. Black-Right-Pointing-Pointer Treated materials spectra are described as sum of the corresponding reactants and products. Black-Right-Pointing-Pointer The existence of AlH{sub 3} and AlH{sub 5}{sup 2-} species is not observed in the bulk, under equilibrium. - Abstract: We have measured inelastic neutron scattering (INS) spectra from Ti-doped polycrystalline alanates (NaAlH{sub 4} and Na{sub 3}AlH{sub 6}), at low temperature, in the energy transfer range 3-500 meV, both for thermally treated and untreated samples. From the spectral range corresponding to the fundamental vibrational bands of these aluminohydrides, accurate one-phonon spectra and hydrogen-projected densities of phonon states have been extracted and analyzed using ab initio lattice dynamics calculations. Satisfactory agreement has been found for the untreated samples. In the case of thermally treated samples, due to thermal decomposition, different ionic species are present and the sample composition could be quantitatively evaluated. No evidence for the existence of intermediate species such as AlH{sub 3} or AlH{sub 5}{sup 2-} has been found.

  14. Free vibration analysis of straight-line beam regarded as distributed system by combining Wittrick-Williams algorithm and transfer dynamic stiffness coefficient method

    Energy Technology Data Exchange (ETDEWEB)

    Choi, Myung Soo; Yang, Kyong Uk [Chonnam National University, Yeosu (Korea, Republic of); Kondou, Takahiro [Kyushu University, Fukuoka (Japan); Bonkobara, Yasuhiro [University of Miyazaki, Miyazaki (Japan)

    2016-03-15

    We developed a method for analyzing the free vibration of a structure regarded as a distributed system, by combining the Wittrick-Williams algorithm and the transfer dynamic stiffness coefficient method. A computational algorithm was formulated for analyzing the free vibration of a straight-line beam regarded as a distributed system, to explain the concept of the developed method. To verify the effectiveness of the developed method, the natural frequencies of straight-line beams were computed using the finite element method, transfer matrix method, transfer dynamic stiffness coefficient method, the exact solution, and the developed method. By comparing the computational results of the developed method with those of the other methods, we confirmed that the developed method exhibited superior performance over the other methods in terms of computational accuracy, cost and user convenience.

  15. Relaxation Pathways in Metallic Glasses

    Science.gov (United States)

    Gallino, Isabella; Busch, Ralf

    2017-11-01

    At temperatures below the glass transition temperature, physical properties of metallic glasses, such as density, viscosity, electrical resistivity or enthalpy, slowly evolve with time. This is the process of physical aging that occurs among all types of glasses and leads to structural changes at the microscopic level. Even though the relaxation pathways are ruled by thermodynamics as the glass attempts to re-attain thermodynamic equilibrium, they are steered by sluggish kinetics at the microscopic level. Understanding the structural and dynamic pathways of the relaxing glassy state is still one of the grand challenges in materials physics. We review some of the recent experimental advances made in understanding the nature of the relaxation phenomenon in metallic glasses and its implications to the macroscopic and microscopic properties changes of the relaxing glass.

  16. The Shock and Vibration Bulletin: Proceedings on the Symposium on shock and Vibration (52nd) Held in New Orleans, Louisiana on 26-28 October 1981. Part 1. Welcome, Keynote Address, Invited Papers, Rotor Dynamics and Machinery Vibration

    Science.gov (United States)

    1982-05-01

    National des Sciences Appliquees, Villeurbanne, France RATIONALE FOR VIBRATION TESTING IN MI T -STD-S1OD (DRAFT) H. J. Caruso , Westinghouse Electric...the gamma radiation and the neutrons that eminate speakers who preceded me this morning talked about what I from a nuclear weapon. am going to discuss

  17. Influence of disorder on ageing and memory effects in non-equilibrium critical dynamics of 3D Ising model relaxing from an ordered state

    Science.gov (United States)

    Prudnikov, Vladimir V.; Prudnikov, Pavel V.; Pospelov, Evgeny A.

    2016-04-01

    We have performed a numerical investigation of the influence of disorder on the dynamical non-equilibrium evolution of a 3D site-diluted Ising model from a low-temperature initial state with magnetization m 0  =  1. It is shown that two-time dependences of the autocorrelation and integrated response functions for systems with spin concentrations p  =  1.0, 0.95, 0.8, 0.6 and 0.5 demonstrate ageing properties with anomalous slowing-down relaxation and violation of the fluctuation-dissipation ratio. It was revealed that during non-equilibrium critical dynamics in the long-time regime t-{{t}\\text{w}}\\gg {{t}\\text{w}}\\gg 1 the autocorrelation functions for diluted systems are extremely slow due to the pinning of domain walls on impurity sites. We have found that the fluctuation-dissipation ratio {{X}∞}=0 for diluted systems with spin concentration p  memory effects for critical evolution in the ageing regime with realization of cyclic temperature change and quenching at T<{{T}\\text{c}} .

  18. An alternative use of Kieffer's lattice dynamics model using vibrational density of states for constructing thermodynamic databases

    NARCIS (Netherlands)

    Jacobs, M.H.G.; van den Berg, A.P.; Schmid-Fetzer, R.

    2013-01-01

    We use Kieffer's model to represent the vibrational density of states (VDoS) and thermodynamic properties of pure substances in pressure-temperature space. We show that this model can be simplified to a vibrational model in which the VDoS is represented by multiple Einstein frequencies without

  19. Molecular Dynamics Simulation Study on Energy Exchange Between Vibration Modes of a Square Graphene Nanoflake Oscillator.

    Science.gov (United States)

    Lee, Eunae; Kang, Jeong Won; Kim, Ki-Sub; Kwon, Oh-Kuen

    2016-02-01

    Superlubricity in nanoscale graphene structures has been of interest for developing graphene-based nanoelectromechanical systems, as well as for the study of basic mechanical properties. Here, we investigated the translational and rotational motions of a square graphene nanoflake with retracting motions by performing classical molecular dynamics simulations. Our results show that the kinetic energy of the translational motion was exchanged into the kinetic energy of the rotational motion. Thus, square graphene nanoflake oscillators have very low quality factors in translational motions. We discuss that square graphene nanoflakes have great potential to be a core component in nanoelectromechanical systems by detecting their motions with ultrahigh sensitivity to facilitate the development of sensor, memory, and quantum computing.

  20. Knee Joint Vibration Signal Analysis with Matching Pursuit Decomposition and Dynamic Weighted Classifier Fusion

    Directory of Open Access Journals (Sweden)

    Suxian Cai

    2013-01-01

    detected with the fixed threshold in the time domain. To perform a better classification over the data set of 89 VAG signals, we applied a novel classifier fusion system based on the dynamic weighted fusion (DWF method to ameliorate the classification performance. For comparison, a single leastsquares support vector machine (LS-SVM and the Bagging ensemble were used for the classification task as well. The results in terms of overall accuracy in percentage and area under the receiver operating characteristic curve obtained with the DWF-based classifier fusion method reached 88.76% and 0.9515, respectively, which demonstrated the effectiveness and superiority of the DWF method with two distinct features for the VAG signal analysis.

  1. Exact dynamic stiffness matrix for flexural vibration of three-layered sandwich beams

    Science.gov (United States)

    Howson, W. P.; Zare, A.

    2005-04-01

    An exact dynamic member stiffness matrix (exact finite element), which defines the flexural motion of a three-layered sandwich beam with unequal faceplates, is developed from the closed form solution of the governing differential equation. This enables the powerful modelling features associated with the finite element technique to be utilised, including the ability to account for nodal masses, spring support stiffnesses and non-classical boundary conditions. However, such a formulation necessitates the solution of a transcendental eigenvalue problem. This is accomplished using the Wittrick-Williams algorithm, which enables the required natural frequencies to be converged upon to any required accuracy with the certain knowledge that none have been missed. The accuracy of the method is confirmed by comparison with three sets of published results and a final example indicates its range of application.

  2. Bimodal dynamics of mechanically constrained hydrogen bonds revealed by vibrational photon echoes.

    Science.gov (United States)

    Bodis, Pavol; Yeremenko, Sergiy; Berná, José; Buma, Wybren J; Leigh, David A; Woutersen, Sander

    2011-04-07

    We have investigated the dynamics of the hydrogen bonds that connect the components of a [2]rotaxane in solution. In this rotaxane, the amide groups in the benzylic-amide macrocycle and the succinamide thread are connected by four equivalent N-H⋅⋅⋅O=C hydrogen bonds. The fluctuations of these hydrogen bonds are mirrored by the frequency fluctuations of the NH-stretch modes, which are probed by means of three-pulse photon-echo peak shift spectroscopy. The hydrogen-bond fluctuations occur on three different time scales, with time constants of 0.1, 0.6, and ≥200 ps. Comparing these three time scales to the ones found in liquid formamide, which contains the same hydrogen-bonded amide motif but without mechanical constraints, we find that the faster two components, which are associated with small-amplitude fluctuations in the strength of the N-H⋅⋅⋅O=C hydrogen bonds, are very similar in the liquid and the rotaxane. However, the third component, which is associated with the breaking and subsequent reformation of hydrogen bonds, is found to be much slower in the rotaxane than in the liquid. It can be concluded that the mechanical bonding in a rotaxane does not influence the amplitude and time scale of the small-amplitude fluctuations of the hydrogen bonds, but strongly slows down the complete dissociation of these hydrogen bonds. This is probably because in a rotaxane breaking of the macrocycle-axle contacts is severely hindered by the mechanical constraints. The hydrogen-bond dynamics in rotaxane-based molecular machines can therefore be regarded as liquidlike on a time scale 1 ps and less, but structurally frozen on longer (up to at least 200 ps) time scales.

  3. 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.

  4. Rotation of Magnetization Derived from Brownian Relaxation in Magnetic Fluids of Different Viscosity Evaluated by Dynamic Hysteresis Measurements over a Wide Frequency Range

    Directory of Open Access Journals (Sweden)

    Satoshi Ota

    2016-09-01

    Full Text Available The dependence of magnetic relaxation on particle parameters, such as the size and anisotropy, has been conventionally discussed. In addition, the influences of external conditions, such as the intensity and frequency of the applied field, the surrounding viscosity, and the temperature on the magnetic relaxation have been researched. According to one of the basic theories regarding magnetic relaxation, the faster type of relaxation dominates the process. However, in this study, we reveal that Brownian and Néel relaxations coexist and that Brownian relaxation can occur after Néel relaxation despite having a longer relaxation time. To understand the mechanisms of Brownian rotation, alternating current (AC hysteresis loops were measured in magnetic fluids of different viscosities. These loops conveyed the amplitude and phase delay of the magnetization. In addition, the intrinsic loss power (ILP was calculated using the area of the AC hysteresis loops. The ILP also showed the magnetization response regarding the magnetic relaxation over a wide frequency range. To develop biomedical applications of magnetic nanoparticles, such as hyperthermia and magnetic particle imaging, it is necessary to understand the mechanisms of magnetic relaxation.

  5. Relaxation, turbulence, and non-equilibrium dynamics of matter fields. From quantum fluids to high-energy physics RETUNE. Abstracts

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    2012-07-01

    The following topics were dealt with: Superfluidity and quantum turbulence, quantum vortices and their reconnections, quantum hydrodynamics and turbulence in Bose-Einstein condensates, phase transitions in turbulence, perfect fluidity in relativistic heavy ion collisions, off-shell dynamical approach for relativistic heavy ion collisions, turbulence in the early universe, a superfluid universe, superfluidity and hydrodynamic excitations in out-of-equilibrium polariton condensates, two-dimensional quantum turbulence in Bose-Einstein condensates, nonequilibrium Bose gases with classical fields, turbulence in superfluid {sup 4}He in the T=0 limit, condensation, superfluidity and lasing of coupled light-matter systems, tachyon condensation in Bose-Einstein condensates, Bose-Einstein condensation of magnons in superfluid {sup 3}He-B and its application to vortex studies, wave turbulence in Bose-Einstein condensates, instability in an expanding non-Abelian system, nonabelian plasma instabilities, quantum turbulence in an atomic trapped superfluid, nonthermal fixed points and superfluid turbulence, macroscopic quantum tunneling in Bose-Einstein condensates, pair coherence in many-body quenches, sound waves in non-stationary media, thermalization induced by chaotic behavior in classical Yang-Mills dynamics, chiral superfluidity of the quark-gluon plasma, functional renormalization-group flow for Burger's equation, anomalous scaling in the random-force-driven Burger's equation, Kadanoff-Baym approach to thermalization, many-body resonant tunneling in the Wannier system, generalized Boltzmann equation in ultrasoft region, dynamical view of the Schwinger mechanism, parity violation in hydrogen and squeezing. (HSI)

  6. Temperature dependent equilibrium native to unfolded protein dynamics and properties observed with IR absorption and 2D IR vibrational echo experiments.

    Science.gov (United States)

    Chung, Jean K; Thielges, Megan C; Bowman, Sarah E J; Bren, Kara L; Fayer, M D

    2011-05-04

    Dynamic and structural properties of carbonmonoxy (CO)-coordinated cytochrome c(552) from Hydrogenobacter thermophilus (Ht-M61A) at different temperatures under thermal equilibrium conditions were studied with infrared absorption spectroscopy and ultrafast two-dimensional infrared (2D IR) vibrational echo experiments using the heme-bound CO as the vibrational probe. Depending on the temperature, the stretching mode of CO shows two distinct bands corresponding to the native and unfolded proteins. As the temperature is increased from low temperature, a new absorption band for the unfolded protein grows in and the native band decreases in amplitude. Both the temperature-dependent circular dichroism and the IR absorption area ratio R(A)(T), defined as the ratio of the area under the unfolded band to the sum of the areas of the native and unfolded bands, suggest a two-state transition from the native to the unfolded protein. However, it is found that the absorption spectrum of the unfolded protein increases its inhomogeneous line width and the center frequency shifts as the temperature is increased. The changes in line width and center frequency demonstrate that the unfolding does not follow simple two-state behavior. The temperature-dependent 2D IR vibrational echo experiments show that the fast dynamics of the native protein are virtually temperature independent. In contrast, the fast dynamics of the unfolded protein are slower than those of the native protein, and the unfolded protein fast dynamics and at least a portion of the slower dynamics of the unfolded protein change significantly, becoming faster as the temperature is raised. The temperature dependence of the absorption spectrum and the changes in dynamics measured with the 2D IR experiments confirm that the unfolded ensemble of conformers continuously changes its nature as unfolding proceeds, in contrast to the native state, which displays a temperature-independent distribution of structures. © 2011

  7. Molecular dynamics and simulations study on the vibrational and electronic solvatochromism of benzophenone

    Energy Technology Data Exchange (ETDEWEB)

    Ravi Kumar, Venkatraman; Umapathy, Siva, E-mail: umapathy@ipc.iisc.ernet.in, E-mail: chandra@bii.a-star.edu.sg [Inorganic and Physical Chemistry Department, Indian Institute of Science, Bangalore 560012 (India); Verma, Chandra, E-mail: umapathy@ipc.iisc.ernet.in, E-mail: chandra@bii.a-star.edu.sg [Bioinformatics Institute - A*STAR, 30 Biopolis Street, # 07-01 Matrix, Singapore 138671 (Singapore); School of Biological Sciences, Nanyang Technological University, 60 Nanyang Drive, Singapore 637551 (Singapore); Department of Biological Sciences, National University of Singapore, 14 Science Drive 4, Singapore 117543 (Singapore)

    2016-02-14

    Solvent plays a key role in diverse physico-chemical and biological processes. Therefore, understanding solute-solvent interactions at the molecular level of detail is of utmost importance. A comprehensive solvatochromic analysis of benzophenone (Bzp) was carried out in various solvents using Raman and electronic spectroscopy, in conjunction with Density Functional Theory (DFT) calculations of supramolecular solute-solvent clusters generated using classical Molecular Dynamics Simulations (c-MDSs). The >C=O stretching frequency undergoes a bathochromic shift with solvent polarity. Interestingly, in protic solvents this peak appears as a doublet: c-MDS and ad hoc explicit solvent ab initio calculations suggest that the lower and higher frequency peaks are associated with the hydrogen bonded and dangling carbonyl group of Bzp, respectively. Additionally, the dangling carbonyl in methanol (MeOH) solvent is 4 cm{sup −1} blue-shifted relative to acetonitrile solvent, despite their similar dipolarity/polarizability. This suggests that the cybotactic region of the dangling carbonyl group in MeOH is very different from its bulk solvent structure. Therefore, we propose that this blue-shift of the dangling carbonyl originates in the hydrophobic solvation shell around it resulting from extended hydrogen bonding network of the protic solvents. Furthermore, the 1{sup 1}nπ{sup ∗} (band I) and 1{sup 1}ππ{sup ∗} (band II) electronic transitions show a hypsochromic and bathochromic shift, respectively. In particular, these shifts in protic solvents are due to differences in their excited state-hydrogen bonding mechanisms. Additionally, a linear relationship is obtained for band I and the >C=O stretching frequency (cm{sup −1}), which suggests that the different excitation wavelengths in band I correspond to different solvation states. Therefore, we hypothesize that the variation in excitation wavelengths in band I could arise from different solvation states leading to

  8. Development of a sub-scale dynamics model for pressure relaxation of multi-material cells in Lagrangian hydrodynamics

    Directory of Open Access Journals (Sweden)

    Canfield T.R.

    2011-01-01

    Full Text Available We have extended the Sub-Scale Dynamics (SSD closure model for multi-fluid computational cells. Volume exchange between two materials is based on the interface area and a notional interface translation velocity, which is derived from a linearized Riemann solution. We have extended the model to cells with any number of materials, computing pressure-difference-driven volume and energy exchange as the algebraic sum of pairwise interactions. In multiple dimensions, we rely on interface reconstruction to provide interface areas and orientations, and centroids of material polygons. In order to prevent unphysically large or unmanageably small material volumes, we have used a flux-corrected transport (FCT approach to limit the pressure-driven part of the volume exchange. We describe the implementation of this model in two dimensions in the FLAG hydrodynamics code. We also report on Lagrangian test calculations, comparing them with others made using a mixed-zone closure model due to Tipton, and with corresponding calculations made with only single-material cells. We find that in some cases, the SSD model more accurately predicts the state of material in mixed cells. By comparing the algebraic forms of both models, we identify similar dependencies on state and dynamical variables, and propose explanations for the apparent higher fidelity of the SSD model.

  9. Development of a sub-scale dynamics model for pressure relaxation of multi-material cells in Lagrangian hydrodynamics

    Energy Technology Data Exchange (ETDEWEB)

    Harrison, Alan K [Los Alamos National Laboratory; Shashkov, Mikhail J [Los Alamos National Laboratory; Fung, Jimmy [Los Alamos National Laboratory; Canfield, Thomas R [Los Alamos National Laboratory; Kamm, James R [SNLA

    2010-10-14

    We have extended the Sub-Scale Dynamics (SSD) closure model for multi-fluid computational cells. Volume exchange between two materials is based on the interface area and a notional interface translation velocity, which is derived from a linearized Riemann solution. We have extended the model to cells with any number of materials, computing pressure-difference-driven volume and energy exchange as the algebraic sum of pairwise interactions. In multiple dimensions, we rely on interface reconstruction to provide interface areas and orientations, and centroids of material polygons. In order to prevent unphysically large or unmanageably small material volumes, we have used a flux-corrected transport (FCT) approach to limit the pressure-driven part of the volume exchange. We describe the implementation of this model in two dimensions in the FLAG hydrodynamics code. We also report on Lagrangian test calculations, comparing them with others made using a mixed-zone closure model due to Tipton, and with corresponding calculations made with only single-material cells. We find that in some cases, the SSD model more accurately predicts the state of material in mixed cells. By comparing the algebraic forms of both models, we identify similar dependencies on state and dynamical variables, and propose explanations for the apparent higher fidelity of the SSD model.

  10. Dynamic Properties of Glass-Formers Governed by the Frequency Dispersion of the Structural α-Relaxation: Examples from Prilocaine.

    Science.gov (United States)

    Wojnarowska, Z; Rams-Baron, M; Knapik, J; Ngai, K L; Kruk, D; Paluch, M

    2015-10-01

    General and fundamental properties of glass-formers of various chemical bonding and physical structures have been found in the recent past. These important findings should be key to gain basic understanding of the dynamics at all time scales leading to glass transition. However, the entirety of these general properties has not been found in a single glass-former. For others to appreciate the importance of these properties, they need to collect the supporting experimental data from different glass-formers scattered over many publications. This hurdle may account for the current lack of universal recognition of the importance of these general properties by the research community. In this paper we present experimental studies of the dynamic processes over a broad range of time scales of a single glass-former, prilocaine. Practically the entire collection of fundamental properties has been found in this system. The advance should heighten the awareness of the importance of these properties in anyone's effort to solve the glass transition problem.

  11. Vibrational spectroscopic analysis, molecular dynamics simulations and molecular docking study of 5-nitro-2-phenoxymethyl benzimidazole

    Science.gov (United States)

    Menon, Vidya V.; Foto, Egemen; Mary, Y. Sheena; Karatas, Esin; Panicker, C. Yohannan; Yalcin, Gözde; Armaković, Stevan; Armaković, Sanja J.; Van Alsenoy, C.; Yildiz, Ilkay

    2017-02-01

    FT-IR and FT-Raman spectra of 5-nitro-2-phenoxymethylbenzimidazole were recorded and analyzed theoretically and experimentally. The splitting of Nsbnd H stretching mode in the IR spectrum with a red shift from the calculated value indicates the weakening of the NH bond. The theoretical calculations give the phenyl ring breathing modes at 999 cm-1 for mono substituted benzene ring and at 1040 cm-1 for tri-substituted benzene ring. The theoretical NMR chemical shifts are in agreement with the experimental chemical shifts. The most reactive sites for electrophilic and nucleophilic attack are predicted from the MEP analysis. HOMO of π nature is delocalized over the entire molecule whereas the LUMO is located over the complete molecule except mono-substituted phenyl ring and oxygen atom. Reactive sites of the title molecule have been located with the help of ALIE surfaces and Fukui functions. In order to determine locations prone to autoxidation and locations interesting for starting of degradation, bond dissociation energies have been calculated for all single acyclic bonds. For the determination of atoms with pronounced interactions with water we have calculated radial distribution functions obtained after molecular dynamics simulations. The calculated first hyperpolarizability of the title compound is 58.03 times that of standard nonlinear optical material urea. The substrate binding site interactions of the title compound with Topo II enzyme is reported by using molecular docking study. Biological activity studies show that the title compound can be leaded for developing new anticancer agents.

  12. A spectral dynamic stiffness method for free vibration analysis of plane elastodynamic problems

    Science.gov (United States)

    Liu, X.; Banerjee, J. R.

    2017-03-01

    A highly efficient and accurate analytical spectral dynamic stiffness (SDS) method for modal analysis of plane elastodynamic problems based on both plane stress and plane strain assumptions is presented in this paper. First, the general solution satisfying the governing differential equation exactly is derived by applying two types of one-dimensional modified Fourier series. Then the SDS matrix for an element is formulated symbolically using the general solution. The SDS matrices are assembled directly in a similar way to that of the finite element method, demonstrating the method's capability to model complex structures. Any arbitrary boundary conditions are represented accurately in the form of the modified Fourier series. The Wittrick-Williams algorithm is then used as the solution technique where the mode count problem (J0) of a fully-clamped element is resolved. The proposed method gives highly accurate solutions with remarkable computational efficiency, covering low, medium and high frequency ranges. The method is applied to both plane stress and plane strain problems with simple as well as complex geometries. All results from the theory in this paper are accurate up to the last figures quoted to serve as benchmarks.

  13. 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.

  14. Optical excitation and electron relaxation dynamics at semiconductor surfaces: a combined approach of density functional and density matrix theory applied to the silicon (001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Buecking, N.

    2007-11-05

    In this work a new theoretical formalism is introduced in order to simulate the phononinduced relaxation of a non-equilibrium distribution to equilibrium at a semiconductor surface numerically. The non-equilibrium distribution is effected by an optical excitation. The approach in this thesis is to link two conventional, but approved methods to a new, more global description: while semiconductor surfaces can be investigated accurately by density-functional theory, the dynamical processes in semiconductor heterostructures are successfully described by density matrix theory. In this work, the parameters for density-matrix theory are determined from the results of density-functional calculations. This work is organized in two parts. In Part I, the general fundamentals of the theory are elaborated, covering the fundamentals of canonical quantizations as well as the theory of density-functional and density-matrix theory in 2{sup nd} order Born approximation. While the formalism of density functional theory for structure investigation has been established for a long time and many different codes exist, the requirements for density matrix formalism concerning the geometry and the number of implemented bands exceed the usual possibilities of the existing code in this field. A special attention is therefore attributed to the development of extensions to existing formulations of this theory, where geometrical and fundamental symmetries of the structure and the equations are used. In Part II, the newly developed formalism is applied to a silicon (001)surface in a 2 x 1 reconstruction. As first step, density-functional calculations using the LDA functional are completed, from which the Kohn-Sham-wave functions and eigenvalues are used to calculate interaction matrix elements for the electron-phonon-coupling an the optical excitation. These matrix elements are determined for the optical transitions from valence to conduction bands and for electron-phonon processes inside the

  15. Capturing inhomogeneous broadening of the -CN stretch vibration in a Langmuir monolayer with high-resolution spectra and ultrafast vibrational dynamics in sum-frequency generation vibrational spectroscopy (SFG-VS)

    Energy Technology Data Exchange (ETDEWEB)

    Velarde Ruiz Esparza, Luis A.; Wang, Hongfei

    2013-08-28

    Even though in principle the frequency-domain and time-domain spectroscopic measurement should generate identical information for a given molecular system, inhomogeneous character of surface vibrations in the sum-frequency generation vibrational spectroscopy (SFG-VS) studies has only been studied with the time-domain SFGVS by mapping the decay of the vibrational polarization using ultrafast lasers, due to the lack of SFG vibrational spectra with high enough spectral resolution and accurate enough line shape. Here with recently developed high-resolution broadband SFG-VS (HR-BB-SFG-VS) we show that the inhomogeneous line shape can be obtained in the frequency-domain, for the anchoring CN stretch of the 4-n-octyl-4'-cyanobiphenyl (8CB) Langmuir monolayer at the air-water interface, and that an excellent agreement with the time-domain SFG free-induction-decay (FID) results can be established. We found that the 8CB CN stretch spectrum consists of a single peak centered at 2234.00 + * 0.01 cm-1 with a total line width of 10.9 + - 0.3 cm-1 at half maximum. The Lorentzian contribution accounts only for 4:7 + -0:4 cm-1 to this width and the Gaussian (inhomogeneous) broadening for as much as 8:1+*0:2 cm-1. Polarization analysis of the -CN spectra showed that the -CN group is tilted 57 + - 2 degrees from the surface normal. The large heterogeneity in the -CN spectrum is tentatively attributed to the -CN group interactions with the interfacial water molecules penetrated/accomodated into the 8CB monolayer, a unique phenomenon for the nCB Langmuir monolayers reported previously.

  16. Imaging the ultrafast Kerr effect, free carrier generation, relaxation and ablation dynamics of Lithium Niobate irradiated with femtosecond laser pulses

    Science.gov (United States)

    Garcia-Lechuga, Mario; Siegel, Jan; Hernandez-Rueda, Javier; Solis, Javier

    2014-09-01

    The interaction of high-power single 130 femtosecond (fs) laser pulses with the surface of Lithium Niobate is experimentally investigated in this work. The use of fs-resolution time-resolved microscopy allows us to separately observe the instantaneous optical Kerr effect induced by the pulse and the generation of a free electron plasma. The maximum electron density is reached 550 fs after the peak of the Kerr effect, confirming the presence of a delayed carrier generation mechanism. We have also observed the appearance of transient Newton rings during the ablation process, related to optical interference of the probe beam reflected at the front and back surface of the ablating layer. Finally, we have analyzed the dynamics of the photorefractive effect on a much longer time scale by measuring the evolution of the transmittance of the irradiated area for different fluences below the ablation threshold.

  17. Dynamics of coupled nonlinear oscillators: The formation of long-lived vibrational states in the case of molecular systems

    Science.gov (United States)

    Koval'skaya, G. A.; Petrov, A. K.

    2016-01-01

    Nonlinear vibrations in a closed system of coupled nonlinear oscillators are studied using acetylene type molecules as an example. A criterion for the stable existence of long-lived vibrational states—local modes—in one of the oscillators is obtained. It is shown that the disappearance of a local mode, as well as its appearance, proceeds abruptly, and the mechanism of stabilization of these excitations is due to the presence or absence of internal resonances of an oscillatory system such as any polyatomic molecule. Energy values needed to excite vibrations in which local modes can appear are determined. It is shown that calculation results agree with experimental data.

  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. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-02-26

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