Relaxation Dynamics of a Granular Pile on a Vertically Vibrating Plate
Tsuji, Daisuke; Otsuki, Michio; Katsuragi, Hiroaki
2018-03-01
Nonlinear relaxation dynamics of a vertically vibrated granular pile is experimentally studied. In the experiment, the flux and slope on the relaxing pile are measured by using a high-speed laser profiler. The relation of these quantities can be modeled by the nonlinear transport law assuming the uniform vibrofluidization of an entire pile. The fitting parameter in this model is only the relaxation efficiency, which characterizes the energy conversion rate from vertical vibration into horizontal transport. We demonstrate that this value is a constant independent of experimental conditions. The actual relaxation is successfully reproduced by the continuity equation with the proposed model. Finally, its specific applicability toward an astrophysical phenomenon is shown.
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.
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
Vibrational relaxation dynamics of SD molecules in As2S3: Observation of an anomalous isotope effect
International Nuclear Information System (INIS)
Engholm, J.R.; Happek, U.; Rella, C.W.
1995-01-01
It is generally assumed that the vibrational relaxation of molecular impurities in crystals and glasses mainly depends on the order of the decay process, with lower order processes leading to more rapid relaxation (a behavior that is known under the term open-quotes gap-lawclose quotes). Here we present measurements that contradict this assumption. Using high intensity psec pulses of the Stanford FEL we measured the relaxation rate of the SD vibrational stretch mode (at a frequency of 1800 cm) by applying a pump-probe technique. We find relaxation rates on the order of 2x10 9 sec -1 , which are a factor of 2 lower than those found for the isotope molecule SH (at a frequency of about 2500 cm - 1 ) in the same host 1 . We recall that the relaxation of the SD vibrational stretch mode is controlled by a lower order process as compared to the SH molecule, which is due to the smaller number of host vibrational quanta to match the energy of the stretch mode; a fact we have confirmed experimentally by temperature dependent relaxation measurements. Thus our remits are in marked contrast to the so-called open-quotes Gap-Lawclose quotes and emphasize the importance of the molecule - host coupling in the relaxation dynamics
Isotopic effects in vibrational relaxation dynamics of H on a Si(100) surface
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
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...... is found in both cases. Furthermore, the rotational energy relaxation of H2O in liquid water is studied via simulations and a power-and-work analysis. The mechanism of the energy transfer from the rotationally excited H2O molecule to its water neighbors is elucidated, i.e. the energy-accepting degrees...
Vibrational relaxation in OCS mixtures
International Nuclear Information System (INIS)
Simpson, C.J.S.M.; Gait, P.D.; Simmie, J.M.
1976-01-01
Experimental measurements are reported of vibrational relaxation times which may be used to show whether there is near resonant vibration-rotation energy transfer between OCS and H 2 , D 2 or HD. Vibrational relaxation times have been measured in OCS and OCS mixtures over the temperature range 360 to 1000 K using a shock tube and a laser schlieren system. The effectiveness of the additives in reducing the relaxation time of OCS is in the order 4 He 3 He 2 2 and HD. Along this series the effect of an increase in temperature changes from the case of speeding up the rate with 4 He to retarding it with D 2 , HD and H 2 . There is no measurable difference in the effectiveness of n-D 2 and o-D 2 and little, or no, difference between n-H 2 and p-H 2 . Thus the experimental results do not give clear evidence for rotational-vibration energy transfer between hydrogen and OCS. This contrasts with the situation for CO 2 + H 2 mixtures. (author)
State resolved vibrational relaxation modeling for strongly nonequilibrium flows
Boyd, Iain D.; Josyula, Eswar
2011-05-01
Vibrational relaxation is an important physical process in hypersonic flows. Activation of the vibrational mode affects the fundamental thermodynamic properties and finite rate relaxation can reduce the degree of dissociation of a gas. Low fidelity models of vibrational activation employ a relaxation time to capture the process at a macroscopic level. High fidelity, state-resolved models have been developed for use in continuum gas dynamics simulations based on computational fluid dynamics (CFD). By comparison, such models are not as common for use with the direct simulation Monte Carlo (DSMC) method. In this study, a high fidelity, state-resolved vibrational relaxation model is developed for the DSMC technique. The model is based on the forced harmonic oscillator approach in which multi-quantum transitions may become dominant at high temperature. Results obtained for integrated rate coefficients from the DSMC model are consistent with the corresponding CFD model. Comparison of relaxation results obtained with the high-fidelity DSMC model shows significantly less excitation of upper vibrational levels in comparison to the standard, lower fidelity DSMC vibrational relaxation model. Application of the new DSMC model to a Mach 7 normal shock wave in carbon monoxide provides better agreement with experimental measurements than the standard DSMC relaxation model.
Mechanisms of Coupled Vibrational Relaxation and Dissociation in Carbon Dioxide.
Armenise, Iole; Kustova, Elena
2018-05-21
A complete vibrational state-specific kinetic scheme describing dissociating carbon dioxide mixtures is proposed. CO 2 symmetric, bending and asymmetric vibrations and dissociation-recombination are strongly coupled through inter-mode vibrational energy transfers. Comparative study of state-resolved rate coefficients is carried out; the effect of different transitions may vary considerably with temperature. A non-equilibrium 1-D boundary layer flow typical to hypersonic planetary entry is studied in the state-to-state approach. To assess the sensitivity of fluid-dynamic variables and heat transfer to various vibrational transitions and chemical reactions, corresponding processes are successively included to the kinetic scheme. It is shown that vibrational-translational (VT) transitions in the symmetric and asymmetric modes do not alter the flow and can be neglected whereas the VT 2 exchange in the bending mode is the main channel of vibrational relaxation. Inter-mode vibrational exchanges affect the flow implicitly, through energy redistribution enhancing VT relaxation; the dominating role belongs to near-resonant transitions between symmetric and bending modes as well as between CO molecules and CO 2 asymmetric mode. Strong coupling between VT 2 relaxation and chemical reactions is emphasized. While vibrational distributions and average vibrational energy show strong dependence on the kinetic scheme, the heat flux is more sensitive to chemical reactions.
Energy Technology Data Exchange (ETDEWEB)
Schubert, Alexander, E-mail: schubert@irsamc.ups-tlse.fr; Meier, Christoph [Laboratoire Collisions Agrégats et Réactivité, IRSAMC, UMR CNRS 5589, Université Paul Sabatier, 31062 Toulouse (France); Falvo, Cyril [Institut des Sciences Moléculaires d’Orsay (ISMO), CNRS, Univ. Paris-Sud, Université Paris-Saclay, 91405 Orsay (France)
2016-08-07
We present mixed quantum-classical simulations on relaxation and dephasing of vibrationally excited carbon monoxide within a protein environment. The methodology is based on a vibrational surface hopping approach treating the vibrational states of CO quantum mechanically, while all remaining degrees of freedom are described by means of classical molecular dynamics. The CO vibrational states form the “surfaces” for the classical trajectories of protein and solvent atoms. In return, environmentally induced non-adiabatic couplings between these states cause transitions describing the vibrational relaxation from first principles. The molecular dynamics simulation yields a detailed atomistic picture of the energy relaxation pathways, taking the molecular structure and dynamics of the protein and its solvent fully into account. Using the ultrafast photolysis of CO in the hemoprotein FixL as an example, we study the relaxation of vibrationally excited CO and evaluate the role of each of the FixL residues forming the heme pocket.
Simulations of vibrational relaxation in dense molecular fluids
International Nuclear Information System (INIS)
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
Tangarife, Walter; Tobioka, Kohsaku; Ubaldi, Lorenzo; Volansky, Tomer
2018-02-01
The cosmological relaxation of the electroweak scale has been proposed as a mechanism to address the hierarchy problem of the Standard Model. A field, the relaxion, rolls down its potential and, in doing so, scans the squared mass parameter of the Higgs, relaxing it to a parametrically small value. In this work, we promote the relaxion to an inflaton. We couple it to Abelian gauge bosons, thereby introducing the necessary dissipation mechanism which slows down the field in the last stages. We describe a novel reheating mechanism, which relies on the gauge-boson production leading to strong electro-magnetic fields, and proceeds via the vacuum production of electron-positron pairs through the Schwinger effect. We refer to this mechanism as Schwinger reheating. We discuss the cosmological dynamics of the model and the phenomenological constraints from CMB and other experiments. We find that a cutoff close to the Planck scale may be achieved. In its minimal form, the model does not generate sufficient curvature perturbations and additional ingredients, such as a curvaton field, are needed.
Vibrational Energy Relaxation in Water-Acetonitrile Mixtures
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.
International Nuclear Information System (INIS)
Compton, Ryan; Gerardi, Helen K.; Weidinger, Daniel; Brown, Douglas J.; Dressick, Walter J.; Heilweil, Edwin J.; Owrutsky, Jeffrey C.
2013-01-01
Highlights: ► Static and transient infrared spectroscopy of pseudohalide bipyridine ruthenium complexes. ► Vibrational energy relaxes faster for the azide than the thiocyanate and cyanide analogs. ► Intramolecular vibrational relaxation is prevalent in cis-Ru(bpy) 2 (N 3 ) 2 . - Abstract: Static and transient infrared spectroscopy were used to investigate cis-Ru(bpy) 2 (N 3 ) 2 (bpy = 2,2′-bipyridine), cis-Ru(bpy) 2 (NCS) 2 , and cis-Ru(bpy) 2 (CN) 2 in solution. The NC stretching IR band for cis-Ru(bpy) 2 (NCS) 2 appears at higher frequency (∼2106 cm −1 in DMSO) than for the free NCS − anion while the IR bands for the azide and cyanide complexes are closer to those of the respective free anions. The vibrational energy relaxation (VER) lifetime for the azide complex is found to be much shorter (∼5 ps) than for either the NCS or CN species (both ∼70 ps in DMSO) and the lifetimes resemble those for each corresponding free anion in solution. However, for cis-Ru(bpy) 2 (N 3 ) 2 , it is determined that the transition frequency depends more on the solvent than the VER lifetime implying that intramolecular vibrational relaxation is predominant over solvent energy-extracting interactions. These results are compared to the behavior of other related metal complexes in solution
Vibrational relaxation in liquids: Comparisons between gas phase and liquid phase theories
International Nuclear Information System (INIS)
Russell, D.J.
1990-12-01
The vibrational relaxation of iodine in liquid xenon was studied to understand what processes are important in determining the density dependence of the vibrational relaxation. This examination will be accomplished by taking simple models and comparing the results to both experimental outcomes and the predictions of molecular dynamics simulations. The vibration relaxation of iodine is extremely sensitive to the iodine potential. The anharmonicity of iodine causes vibrational relaxation to be much faster at the top of the iodine well compared to the vibrational relaxation at the bottom. A number of models are used in order to test the ability of the Isolated Binary Collision theory's ability to predict the density dependence of the vibrational relaxation of iodine in liquid xenon. The models tested vary from the simplest incorporating only the fact that the solvent occupies volume to models that incorporate the short range structure of the liquid in the radial distribution function. None of the models tested do a good job of predicting the actual relaxation rate for a given density. This may be due to a possible error in the choice of potentials to model the system
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.
A study of vibrational relaxation of electronically-excited molecules
International Nuclear Information System (INIS)
Datsyuk, V.V.; Izmailov, I.A.; Kochelap, V.A.
1992-09-01
The time kinetics of the vibrational relaxation of excimers is studied in the diffusional approximation. Simple formulae for functions of nonstationary vibrational distribution are found for the electronically excited molecules. Some spectral-kinetic dependencies of the excimer luminescence are explained in a new way. The possibilities of the determination of excimer parameters are discussed. The dependence of energetical characteristics of excimer lasers on these parameters is particularly emphasized. (author). 22 refs, 5 figs
Vibrational energy relaxation: proposed pathway of fast local chromatin denaturation
International Nuclear Information System (INIS)
Harder, D.; Greinert, R.
2002-01-01
The molecular mechanism responsible for the a component of exchange-type chromosome aberrations, of chromosome fragmentation and of reproductive cell death is one of the unsolved issues of radiation biology. Under review is whether vibrational energy relaxation in the constitutive biopolymers of chromatin, induced by inelastic energy deposition events and mediated via highly excited vibrational states, may provide a pathway of fast local chromatin denaturation, thereby producing the severe DNA lesion able to interact chemically with other, non-damaged chromatin. (author)
Nonlinear Relaxation in Population Dynamics
Cirone, Markus A.; de Pasquale, Ferdinando; Spagnolo, Bernardo
We analyze the nonlinear relaxation of a complex ecosystem composed of many interacting species. The ecological system is described by generalized Lotka-Volterra equations with a multiplicative noise. The transient dynamics is studied in the framework of the mean field theory and with random interaction between the species. We focus on the statistical properties of the asymptotic behaviour of the time integral of the ith population and on the distribution of the population and of the local field.
Heterogeneous Dynamics of Coupled Vibrations
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.
Vibrational relaxation induced population inversions in laser pumped polyatomic molecules
International Nuclear Information System (INIS)
Shamah, I.; Flynn, G.; Columbia Univ., New York
1981-01-01
Conditions for population inversion in laser pumped polyatomic molecules are described. For systems which exhibit metastable vibrational population distributions, large, long lived inversions are possible even when the vibrational modes are strongly coupled by rapid collisional vibration-vibration (V-V) energy transfer. Overtone states of a hot mode are found to invert with respect to fundamental levels of a cold mode even at V-V steady state. Inversion persists for a V-T/R relaxation time. A gain of 4 m -1 for the 2ν 3 → ν 2 transition in CH 3 F (lambda approx. 15.9 μ) was found assuming a spontaneous emission lifetime of 10 s for this transition. General equations are derived which can be used to determine the magnitude of population inversion in any laser pumped, vibrationally metastable, polyatomic molecule. A discussion of factors controlling the population maxima of different vibrational states in optically pumped, V-V equilibrated metastable polyatomics is also given. (orig./WL)
Grid Cell Relaxation Effects on the High Frequency Vibration Characteristics
International Nuclear Information System (INIS)
Ryu, Joo-Young; Eom, Kyong-Bo; Jeon, Sang-Youn; Kim, Jae-Ik
2015-01-01
The plate structure of the grid of fuel assembly is always exposed to serious vortex induced vibration. Also, High Frequency flow induced Vibration (HFV) is primarily generated by vortex-shedding effect. When it comes to grid design as a fuel assembly component, HFV should be considered in advance since it is one of the critical factors. Excessive HFV has a possibility of making degradation of the fuel reliability that is directly related to the fuel robustness and operating performance. KEPCO NF (KNF) has performed HFV tests with various grid designs. While studying the HFV characteristics through the HFV tests, it has been observed that HFV amplitudes show different levels according to grid cell relaxation. It means that the testing could give different interpretations due to the condition of grid cell. Since the amount of relaxation is different under operating conditions and environments in a reactor, test specimens should be modified as much as possible to the real state of the fuel. Therefore, in order to consider the grid cell relaxation effects on the HFV tests, it is important to use cell sized or non-cell sized grids. The main focus of this study is to find out how the HFV characteristics such as amplitude and frequency are affected by grid cell relaxation. Three cases of the grid cell sized specimen which is nickel alloy were prepared and tested. Through the comparison of the test results, it could be concluded that HFV amplitudes show decreasing trend according to the grid cell relaxation in the case of nickel alloy grid. It is also possible to expect the tendency of grid cell relaxation of a zirconium alloy grid based on test results
Flux-split algorithms for flows with non-equilibrium chemistry and vibrational relaxation
Grossman, B.; Cinnella, P.
1990-01-01
The present consideration of numerical computation methods for gas flows with nonequilibrium chemistry thermodynamics gives attention to an equilibrium model, a general nonequilibrium model, and a simplified model based on vibrational relaxation. Flux-splitting procedures are developed for the fully-coupled inviscid equations encompassing fluid dynamics and both chemical and internal energy-relaxation processes. A fully coupled and implicit large-block structure is presented which embodies novel forms of flux-vector split and flux-difference split algorithms valid for nonequilibrium flow; illustrative high-temperature shock tube and nozzle flow examples are given.
Comparison of Vibrational Relaxation Modeling for Strongly Non-Equilibrium Flows
2014-01-01
important pro- cess in a wide range of high speed flows. High temperature shock layers that form in front of hypersonic vehicles can lead to significant...continuum flows for use in traditional Computational Fluid Dynamics ( CFD ) and non-continuum flows for use with rarefied flow de- scriptions, such as the...145 .98 4396 V. Summary and Conclusions The form of two vibrational relaxation models that are commonly used in DSMC and CFD simula- tions have been
Molecular potentials and relaxation dynamics
International Nuclear Information System (INIS)
Karo, A.M.
1981-01-01
The use of empirical pseudopotentials, in evaluating interatomic potentials, provides an inexpensive and convenient method for obtaining highly accurate potential curves and permits the modeling of core-valence correlation, and the inclusion of relativistic effects when these are significant. Recent calculations of the X 1 Σ + and a 3 Σ + states of LiH, NaH, KH, RbH, and CsH and the X 2 Σ + states of their anions are discussed. Pseudopotentials, including core polarization terms, have been used to replace the core electrons, and this has been coupled with the development of compact, higly-optimized basis sets for the corresponding one- and two-electron atoms. Comparisons of the neutral potential curves with experiment and other ab initio calculations show good agreement (within 1000 cm -1 over most of the potential curves) with the difference curves being considerably more accurate. In the method of computer molecular dynamics, the force acting on each particle is the resultant of all interactions with other atoms in the neighborhood and is obtained as the derivative of an effective many-body potential. Exploiting the pseudopotential approach, in obtaining the appropriate potentials may be very fruitful in the future. In the molecular dynamics example considered here, the conventional sum-of-pairwise-interatomic-potentials (SPP) approximation is used with the potentials derived either from experimental spectroscopic data or from Hartree-Fock calculations. The problem is the collisional de-excitation of vibrationally excited molecular hydrogen at an Fe surface. The calculations have been carried out for an initial vibrotational state v = 8, J = 1 and a translational temperature corresponding to a gas temperature of 500 0 K. Different angles of approach and different initial random impact points on the surface have been selected. For any given collision with the wall, the molecule may pick up or lose vibrotatonal and translational energy
Lanzani, Guglielmo; De Silvestri, Sandro
2007-01-01
Vibrational spectroscopy is a powerful investigation tool for a wide class of materials covering diverse areas in physics, chemistry and biology. The continuous development in the laser field regarding ultrashort pulse generation has led to the possibility of producing light pulses that can follow vibrational motion coupled to the electronic transitions in molecules and solids in real time. Aimed at researchers and graduate students using vibrational spectroscopy, this book provides both introductory chapters as well as more advanced contents reporting on recent progress. It also provides a good starting point for scientists seeking a sound introduction to ultrafast optics and spectroscopic techniques.
Relaxation dynamics following transition of solvated electrons
International Nuclear Information System (INIS)
Barnett, R.B.; Landman, U.; Nitzan, A.
1989-01-01
Relaxation dynamics following an electronic transition of an excess solvated electron in clusters and in bulk water is studied using an adiabatic simulation method. In this method the solvent evolves classically and the electron is constrained to a specified state. The coupling between the solvent and the excess electron is evaluated via the quantum expectation value of the electron--water molecule interaction potential. The relaxation following excitation (or deexcitation) is characterized by two time scales: (i) a very fast (/similar to/20--30 fs) one associated with molecular rotations in the first solvation shell about the electron, and (ii) a slower stage (/similar to/200 fs), which is of the order of the longitudinal dielectric relaxation time. The fast relaxation stage exhibits an isotope effect. The spectroscopical consequences of the relaxation dynamics are discussed
Vibrational relaxation of a triatomic molecular impurity: D2O in vitreous As2S3
International Nuclear Information System (INIS)
Rella, C.W.; Schwettman, H.A.; Engholm, J.R.
1995-01-01
Measurements of the relaxation of the D 2 O stretch mode in vitreous As 2 S 3 are presented. Because the bending mode of the molecule offers an intra-molecular decay channel for the stretch mode, the decay scheme of the D 2 O molecule is more complex than that of diatomic molecules. The asymmetric stretch mode of D 2 O has a frequency of 2680 cm -1 . To study the relaxation of this mode we applied a pump-probe technique, using intense psec; pulses of the Stanford Free Electron Laser. Due to the small cross-section of the vibrational mode, successful efforts were made to improve the signal to noise ratio by using a laser stabilization system and a tightly focused beam to increase the intensity, by averaging the signal with a kHz repetition rate and by using samples with an optimized D 2 O concentration. A rapid relaxation rate on the order of 5 x 10 9 sec -1 at low temperature is found that increases with temperature. Recalling that the bending mode of the D 2 O molecule has a frequency of 1170 cm -1 , one would expect a decay in a third order process, involving two quanta of the bending mode plus a vibrational host quanta with a frequency of 340 cm -1 , which coincides with a fundamental frequency of the pyramidal building blocks of the glassy As 2 S 3 host. Instead, we find from the temperature dependence of the relaxation rate that the D 2 O stretching mode relaxes in a higher order process. This indicates that the relaxation dynamics of small molecules is more complex than generally assumed
Vibrational-rotational relaxation of the simplest hydrogen-containing molecules (review)
International Nuclear Information System (INIS)
Molevich, N.E.; Oraevskii, A.N.
1987-01-01
In connection with the development of chemical lasers much attention is now devoted to the study of kinetic processes is gaseous mixtures containing the hydrogen halides. Vibrational relaxation of molecules if primarily studied without specifying its relation to the rational levels. Rotational relaxation is regarded a priori as faster than vibrational relaxation, so that the population of the rotational levels is assumed to be in equilibrium. This approach to the relaxation of hydrogen halide molecules (and other diatomic hydrogen-containing molecules), however, is unable to explain satisfactorily the results of the papers discussed below. An analysis of the data obtained in these papers leads to the conclusion that the general picture of relaxation in diatomic hydrogen-containing molecules must be viewed as a unified process of vibrational and rotational relaxation. It is shown that those effects observed during vibrational relaxation of such molecules which are unusual from the standpoint of the theory of vibrational-translational relaxation are well explained in terms of intermolecular vibrational-rotational relaxation together with pure rotational relaxation
Dynamics of helicity transport and Taylor relaxation
International Nuclear Information System (INIS)
Diamond, P.H.; Malkov, M.
2003-01-01
A simple model of the dynamics of Taylor relaxation is derived using symmetry principles alone. No statistical closure approximations are invoked or detailed plasma model properties assumed. Notably, the model predicts several classes of nondiffusive helicity transport phenomena, including traveling nonlinear waves and superdiffusive turbulent pulses. A universal expression for the scaling of the effective magnetic Reynolds number of a system undergoing Taylor relaxation is derived. Some basic properties of intermittency in helicity transport are examined
Energy Technology Data Exchange (ETDEWEB)
Compton, Ryan; Gerardi, Helen K. [Chemistry Division, Naval Research Laboratory, Washington, DC 20375 (United States); Weidinger, Daniel [SRA International, 4300 Fair Lakes Court, Fairfax, VA 22033 (United States); Brown, Douglas J. [Chemistry Department, US Naval Academy, Annapolis, MD 21402 (United States); Dressick, Walter J. [Center for Bio/Molecular Science and Engineering, Naval Research Laboratory, Washington, DC 20375 (United States); Heilweil, Edwin J. [Radiation and Biomolecular Physics Division, Physical Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD 20899 (United States); Owrutsky, Jeffrey C., E-mail: Jeff.Owrutsky@nrl.navy.mil [Chemistry Division, Naval Research Laboratory, Washington, DC 20375 (United States)
2013-08-30
Highlights: ► Static and transient infrared spectroscopy of pseudohalide bipyridine ruthenium complexes. ► Vibrational energy relaxes faster for the azide than the thiocyanate and cyanide analogs. ► Intramolecular vibrational relaxation is prevalent in cis-Ru(bpy){sub 2}(N{sub 3}){sub 2}. - Abstract: Static and transient infrared spectroscopy were used to investigate cis-Ru(bpy){sub 2}(N{sub 3}){sub 2} (bpy = 2,2′-bipyridine), cis-Ru(bpy){sub 2}(NCS){sub 2}, and cis-Ru(bpy){sub 2}(CN){sub 2} in solution. The NC stretching IR band for cis-Ru(bpy){sub 2}(NCS){sub 2} appears at higher frequency (∼2106 cm{sup −1} in DMSO) than for the free NCS{sup −} anion while the IR bands for the azide and cyanide complexes are closer to those of the respective free anions. The vibrational energy relaxation (VER) lifetime for the azide complex is found to be much shorter (∼5 ps) than for either the NCS or CN species (both ∼70 ps in DMSO) and the lifetimes resemble those for each corresponding free anion in solution. However, for cis-Ru(bpy){sub 2}(N{sub 3}){sub 2}, it is determined that the transition frequency depends more on the solvent than the VER lifetime implying that intramolecular vibrational relaxation is predominant over solvent energy-extracting interactions. These results are compared to the behavior of other related metal complexes in solution.
Tracking ultrafast relaxation dynamics of furan by femtosecond photoelectron imaging
International Nuclear Information System (INIS)
Liu, Yuzhu; Knopp, Gregor; Qin, Chaochao; Gerber, Thomas
2015-01-01
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 2 to S 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 2 state to the vibrationally hot S 1 state. The second relaxation process is attributed to the redistributions and depopulation of secondarily populated high vibronic S 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
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.
Dynamical response of vibrating ferromagnets
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...
Relaxation of the vibrational distribution function in N2 time varying discharges
International Nuclear Information System (INIS)
Capitelli, M.; Gorse, C.; Ricard, A.
1981-01-01
Relaxation of the electron and vibrational distribution functions have been calculated in function of residence time in nitrogen electrical discharges and post-discharges. In the discharge the vibrational temperature get bigger with the residence time for t -2 s. In the post-discharge the vibrational distribution is evolving in such a manner that the high levels are overpopulated as the low vibrational level population is dropping
Relaxation dynamics of multilayer triangular Husimi cacti
Galiceanu, Mircea; Jurjiu, Aurel
2016-09-01
We focus on the relaxation dynamics of multilayer polymer structures having, as underlying topology, the Husimi cactus. The relaxation dynamics of the multilayer structures is investigated in the framework of generalized Gaussian structures model using both Rouse and Zimm approaches. In the Rouse type-approach, we determine analytically the complete eigenvalues spectrum and based on it we calculate the mechanical relaxation moduli (storage and loss modulus) and the average monomer displacement. First, we monitor these physical quantities for structures with a fixed generation number and we increase the number of layers, such that the linear topology will smoothly come into play. Second, we keep constant the size of the structures, varying simultaneously two parameters: the generation number of the main layer, G, and the number of layers, c. This fact allows us to study in detail the crossover from a pure Husimi cactus behavior to a predominately linear chain behavior. The most interesting situation is found when the two limiting topologies cancel each other. For this case, we encounter in the intermediate frequency/time domain regions of constant slope for different values of the parameter set (G, c) and we show that the number of layers follows an exponential-law of G. In the Zimm-type approach, which includes the hydrodynamic interactions, the quantities that describe the mechanical relaxation dynamics do not show scaling behavior as in the Rouse model, except the limiting case, namely, a very high number of layers and low generation number.
Dynamical relaxation in 2HDM models
Lalak, Zygmunt; Markiewicz, Adam
2018-03-01
Dynamical relaxation provides an interesting solution to the hierarchy problem in face of the missing signatures of any new physics in recent experiments. Through a dynamical process taking place in the inflationary phase of the Universe it manages to achieve a small electroweak scale without introducing new states observable in current experiments. Appropriate approximation makes it possible to derive an explicit formula for the final vevs in the double-scanning scenario extended to a model with two Higgs doublets (2HDM). Analysis of the relaxation in the 2HDM confirms that in a general case it is impossible to keep vevs of both scalars small, unless fine-tuning is present or additional symmetries are cast upon the Lagrangian. Within the slightly constrained variant of the 2HDM, where odd powers of the fields’ expectation values are not present (which can be easily enforced by requiring that the doublets have different gauge transformations or by imposing a global symmetry) it is shown that the difference between the vevs of two scalars tends to be proportional to the cutoff. The analysis of the relaxation in 2HDM indicates that in a general case the relaxation would be stopped by the first doublet that gains a vev, with the other one remaining vevless with a mass of the order of the cutoff. This happens to conform with the inert doublet model.
Charge Relaxation Dynamics of an Electrolytic Nanocapacitor
2015-01-01
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 as well as the controlled synthesis of nanostructured materials. Here, a lattice Boltzmann (LB) method is employed to simulate 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. The use of a novel continuously varying and Galilean-invariant molecular-speed-dependent relaxation time (MSDRT) with the LB equation recovers a correct microscopic description of the molecular-collision phenomena and enhances the stability of the LB algorithm. Results for large EDL overlaps indicated oscillatory behavior for the ionic current density, in contrast to monotonic relaxation to equilibrium for low EDL overlaps. Further, at low solvent viscosities and large EDL overlaps, anomalous plasmalike spatial oscillations of the electric field were observed that appeared to be purely an effect of nanoscale confinement. Employing MSDRT in our simulations enabled modeling of the fundamental physics of the transient charge relaxation dynamics in electrochemical systems operating away from equilibrium wherein Nernst–Einstein relation is known to be violated. PMID:25678941
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.
Hydrodynamic relaxations in dissipative particle dynamics
Hansen, J. S.; Greenfield, Michael L.; Dyre, Jeppe C.
2018-01-01
This paper studies the dynamics of relaxation phenomena in the standard dissipative particle dynamics (DPD) model [R. D. Groot and P. B. Warren, J. Chem. Phys. 107, 4423 (1997)]. Using fluctuating hydrodynamics as the framework of the investigation, we focus on the collective transverse and longitudinal dynamics. It is shown that classical hydrodynamic theory predicts the transverse dynamics at relatively low temperatures very well when compared to simulation data; however, the theory predictions are, on the same length scale, less accurate for higher temperatures. The agreement with hydrodynamics depends on the definition of the viscosity, and here we find that the transverse dynamics are independent of the dissipative and random shear force contributions to the stress. For high temperatures, the spectrum for the longitudinal dynamics is dominated by the Brillouin peak for large length scales and the relaxation is therefore governed by sound wave propagation and is athermal. This contrasts the results at lower temperatures and small length scale, where the thermal process is clearly present in the spectra. The DPD model, at least qualitatively, re-captures the underlying hydrodynamical mechanisms, and quantitative agreement is excellent at intermediate temperatures for the transverse dynamics.
Modern problems of relaxation gas dynamics
International Nuclear Information System (INIS)
Losev, S.A.; Osipov, A.I.
1985-01-01
Some of the dynamical characteristics of relaxation processes are studied. Unfortunately, many dynamical characteristics of relaxation processes, necessary for the solution of important scientific and applied problems, are not known. These problems require further development of experimental methods of the study of nonequilibrium gas. It is known, that gas systems are shifted from the equilibrium by different methods: by acoustic and shock wav es, by means of gas expansion in nozzles and jets, by powerful radiations (laser, first of all), by electric discharges, in burning and combustion devices, etc. Non-equilibrium gas is produced in installations of continuum, impulse and periodic regime. Molecular beams, shock tubes (especially with nozzles), flow and jet installations, aerodynamical tubes, plasmatrons, vessels with a gas, influenced by the strong radiation, burners and combustion devices, where the study of non-euilibrium gas is helpful to solve the problems of the determination of kinetic equations and constants of physico-chemical kinetics
International Nuclear Information System (INIS)
Gordon, R.J.
1990-01-01
An explanation is proposed for the qualitatively different types of behavior that have been reported for the vibrational relaxation of highly excited diatomic and polyatomic molecules. It is argued that all of the diatomic molecules that have been studied in bulk relax adiabatically at room temperature. In contrast, large polyatomic molecules have low frequency modes which act at ''doorway'' modes for the rest of the molecules, producing an impulsive relaxation mechanism. The theoretical work of Nesbitt and Hynes showed that impulsive collisions result in an exponential decay of the average vibrational energy of a Morse oscillator, whereas adiabatic collisions produce nonexponential power law behavior. We propose that this result explains a large body of data for the vibrational relaxation of small and large molecules
A study of internal energy relaxation in shocks using molecular dynamics based models
International Nuclear Information System (INIS)
Li, Zheng; Parsons, Neal; Levin, Deborah A.
2015-01-01
Recent potential energy surfaces (PESs) for the N 2 + N and N 2 + N 2 systems are used in molecular dynamics (MD) to simulate rates of vibrational and rotational relaxations for conditions that occur in hypersonic flows. For both chemical systems, it is found that the rotational relaxation number increases with the translational temperature and decreases as the rotational temperature approaches the translational temperature. The vibrational relaxation number is observed to decrease with translational temperature and approaches the rotational relaxation number in the high temperature region. The rotational and vibrational relaxation numbers are generally larger in the N 2 + N 2 system. MD-quasi-classical trajectory (QCT) with the PESs is also used to calculate the V-T transition cross sections, the collision cross section, and the dissociation cross section for each collision pair. Direct simulation Monte Carlo (DSMC) results for hypersonic flow over a blunt body with the total collision cross section from MD/QCT simulations, Larsen-Borgnakke with new relaxation numbers, and the N 2 dissociation rate from MD/QCT show a profile with a decreased translational temperature and a rotational temperature close to vibrational temperature. The results demonstrate that many of the physical models employed in DSMC should be revised as fundamental potential energy surfaces suitable for high temperature conditions become available
Vibrational relaxation and energy transfer of matrix isolated HCl and DCl
Energy Technology Data Exchange (ETDEWEB)
Wiesenfeld, J.M.
1977-12-01
Vibrational kinetic and spectroscopic studies have been performed on matrix-isolated HCl and DCl between 9 and 20 K. Vibrational relaxation rates for v = 2 and v = 1 were measured by a tunable infrared laser-induced, time-resolved fluorescence technique. In an Ar matrix, vibrational decay times are faster than radiative and it is found that HCl relaxes about 35 times more rapidly than CCl, in spite of the fact that HCl must transfer more energy to the lattice than DCl. This result is explained by postulating that the rate-determining step for vibrational relaxation produces a highly rotationally excited guest in a V yield R step; rotational relaxation into lattice phonons follows rapidly. HCl v = 1, but not v = 2, excitation rapidly diffuses through the sample by a resonant dipole-dipole vibrational energy transfer process. Molecular complexes, and in particular the HCl dimer, relax too rapidly for direct observation, less than or approximately 1 ..mu..s, and act as energy sinks in the energy diffusion process. The temperature dependence for all these processes is weak--less than a factor of two between 9 and 20 K. Vibrational relaxation of HCl in N/sub 2/ and O/sub 2/ matrices is unobservable, presumably due to rapid V yield V transfer to the host. A V yield R binary collision model for relaxation in solids is successful in explaining the HCl(DCl)/Ar results as well as results of other experimenters. The model considers relaxation to be the result of ''collisions'' due to molecular motion in quantized lattice normal modes--gas phase potential parameters can fit the matrix kinetic data.
Vibrational relaxation and energy transfer of matrix isolated HCl and DCl
International Nuclear Information System (INIS)
Wiesenfeld, J.M.
1977-12-01
Vibrational kinetic and spectroscopic studies have been performed on matrix-isolated HCl and DCl between 9 and 20 K. Vibrational relaxation rates for v = 2 and v = 1 were measured by a tunable infrared laser-induced, time-resolved fluorescence technique. In an Ar matrix, vibrational decay times are faster than radiative and it is found that HCl relaxes about 35 times more rapidly than CCl, in spite of the fact that HCl must transfer more energy to the lattice than DCl. This result is explained by postulating that the rate-determining step for vibrational relaxation produces a highly rotationally excited guest in a V yield R step; rotational relaxation into lattice phonons follows rapidly. HCl v = 1, but not v = 2, excitation rapidly diffuses through the sample by a resonant dipole-dipole vibrational energy transfer process. Molecular complexes, and in particular the HCl dimer, relax too rapidly for direct observation, less than or approximately 1 μs, and act as energy sinks in the energy diffusion process. The temperature dependence for all these processes is weak--less than a factor of two between 9 and 20 K. Vibrational relaxation of HCl in N 2 and O 2 matrices is unobservable, presumably due to rapid V yield V transfer to the host. A V yield R binary collision model for relaxation in solids is successful in explaining the HCl(DCl)/Ar results as well as results of other experimenters. The model considers relaxation to be the result of ''collisions'' due to molecular motion in quantized lattice normal modes--gas phase potential parameters can fit the matrix kinetic data
Vibrational and orientational dynamics of water in aqueous hydroxide solutions.
Hunger, Johannes; Liu, Liyuan; Tielrooij, Klaas-Jan; Bonn, Mischa; Bakker, Huib
2011-09-28
We report the vibrational and orientational dynamics of water molecules in isotopically diluted NaOH and NaOD solutions using polarization-resolved femtosecond vibrational spectroscopy and terahertz time-domain dielectric relaxation measurements. We observe a speed-up of the vibrational relaxation of the O-D stretching vibration of HDO molecules outside the first hydration shell of OH(-) from 1.7 ± 0.2 ps for neat water to 1.0 ± 0.2 ps for a solution of 5 M NaOH in HDO:H(2)O. For the O-H vibration of HDO molecules outside the first hydration shell of OD(-), we observe a similar speed-up from 750 ± 50 fs to 600 ± 50 fs for a solution of 6 M NaOD in HDO:D(2)O. The acceleration of the decay is assigned to fluctuations in the energy levels of the HDO molecules due to charge transfer events and charge fluctuations. The reorientation dynamics of water molecules outside the first hydration shell are observed to show the same time constant of 2.5 ± 0.2 ps as in bulk liquid water, indicating that there is no long range effect of the hydroxide ion on the hydrogen-bond structure of liquid water. The terahertz dielectric relaxation experiments show that the transfer of the hydroxide ion through liquid water involves the simultaneous motion of ~7 surrounding water molecules, considerably less than previously reported for the proton. © 2011 American Institute of Physics
Vibrational dynamics of aqueous hydroxide solutions probed using broadband 2DIR spectroscopy
International Nuclear Information System (INIS)
Mandal, Aritra; Tokmakoff, Andrei
2015-01-01
We employed ultrafast transient absorption and broadband 2DIR spectroscopy to study the vibrational dynamics of aqueous hydroxide solutions by exciting the O–H stretch vibrations of the strongly hydrogen-bonded hydroxide solvation shell water and probing the continuum absorption of the solvated ion between 1500 and 3800 cm −1 . We observe rapid vibrational relaxation processes on 150–250 fs time scales across the entire probed spectral region as well as slower vibrational dynamics on 1–2 ps time scales. Furthermore, the O–H stretch excitation loses its frequency memory in 180 fs, and vibrational energy exchange between bulk-like water vibrations and hydroxide-associated water vibrations occurs in ∼200 fs. The fast dynamics in this system originate in strong nonlinear coupling between intra- and intermolecular vibrations and are explained in terms of non-adiabatic vibrational relaxation. These measurements indicate that the vibrational dynamics of the aqueous hydroxide complex are faster than the time scales reported for long-range transport of protons in aqueous hydroxide solutions
Vibrational relaxation of CDCl3 induced by infrared laser radiation
International Nuclear Information System (INIS)
Alvarez, R.F.; Azcarate, M.L.; Alonso, E.M.; Dangelo, R.J.; Quel, E.J.
1990-01-01
A CO 2 TEA laser was used to excite mode ν 4 of CDCl 3 (914cm- 1 ). The laser was constructed at the laboratory, tuned in line 10P(48), (10.91 μm). Infrared fluorescence technique was used to determine V-T/R relaxation times for CDCl 3 both pure and in Ar mixtures. (Author). 9 refs., 3 figs
Dissimilar Dynamics of Coupled Water Vibrations
Jansen, Thomas L. C.; Cringus, Dan; Pshenichnikov, Maxim S.
2009-01-01
Dissimilar dynamics of coupled stretch vibrations of a water molecule are revealed by two-dimensional, IR correlation spectroscopy. These are caused by essentially non-Gaussian fluctuations of the electric field exerted by the environment on the individual OH stretch vibrations. Non-Gaussian
Kooi, M.E.; Smit, F.; Michels, J.P.J.; Schouten, J.A.
2000-01-01
The spectral line shape of the fundamental vibration of nitrogen is calculated from molecular dynamics simulations by determining the Fourier transform of the relaxation function. It has been applied to the fluid phase at various pressures and temperatures, and to solid d-N2. The validity of the
Vibrational, atomical and electronic relaxation in a nitrogen plasma jet
International Nuclear Information System (INIS)
Asselin, P.; Dudeck, M.
1994-07-01
This is a simplified approach of the characterization of a plasma stationary flow in chemical and electronic disequilibrium conditions by Navier-Stokes equations. The INCA code (AMTEC, USA) is a three-dimensional monolithic calculation code. A computer program for a mono-dimensional evolution of the formed species concentrations in a nitrogen plasma, including conservative equations of vibrational and electronic energies in order to deduce the corresponding temperature profiles. (A.B.). 14 refs., 17 figs., 2 tabs
Nonlinear generation of non-acoustic modes by low-frequency sound in a vibrationally relaxing gas
International Nuclear Information System (INIS)
Perelomova, A.
2010-01-01
Two dynamic equations referring to a weakly nonlinear and weakly dispersive flow of a gas in which molecular vibrational relaxation takes place, are derived. The first one governs an excess temperature associated with the thermal mode, and the second one describes variations in vibrational energy. Both quantities refer to non-wave types of gas motion. These variations are caused by the nonlinear transfer of acoustic energy into thermal mode and internal vibrational degrees of freedom of a relaxing gas. The final dynamic equations are instantaneous; they include a quadratic nonlinear acoustic source, reflecting the nonlinear character of interaction of low-frequency acoustic and non-acoustic motions of the fluid. All types of sound, periodic or aperiodic, may serve as an acoustic source of both phenomena. The low-frequency sound is considered in this study. Some conclusions about temporal behavior of non-acoustic modes caused by periodic and aperiodic sound are made. Under certain conditions, acoustic cooling takes place instead of heating. (author)
Investigation of oxygen vibrational relaxation by quasi-classical trajectory method
International Nuclear Information System (INIS)
Andrienko, Daniil; Boyd, Iain D.
2015-01-01
Highlights: • Importance of attraction for the O 2 –O energy exchange in hypersonic flows. • O 2 –O vibrational relaxation time cannot be described by the Millikan–White equation. • Weak dependence of exothermic transition rates on translational temperature. • Multiquantum jumps in molecular oxygen occur mostly via the exchange reaction. - Abstract: O 2 –O collisions are studied by the quasi-classical trajectory method. A full set of cross sections for the vibrational ladder is obtained utilizing an accurate O 3 potential energy surface. Vibrational relaxation is investigated at temperatures between 1000 and 10,000 K, that are relevant to hypersonic flows. The relaxation time is derived based on the removal rate for the first excited vibrational level. A significant deviation from the formula by Millikan and White is observed for temperatures beyond those reported in experimental work. Relaxation becomes less efficient at high temperatures, suggesting that the efficiency of the energy randomization is strongly to the attractive component of the O 3 potential energy surface. These results are explained by analyzing the microscopic parameter of collisions that reflects the number of exchanges in the shortest interatomic distance. The rates of exothermic transitions are found to be nearly independent of the translational temperature in the range of interest.
DYNAMICS OF VIBRATION FEEDERS WITH A NONLINEAR ELASTIC CHARACTERISTIC
Directory of Open Access Journals (Sweden)
V. I. Dyrda
2017-04-01
Full Text Available Purpose. Subject to the smooth and efficient operation of each production line, is the use of vehicles transporting high specification. It worked well in practice for transporting construction machines, which are used during the vibration. The use of vibration machines requires optimization of their operation modes. In the form of elastic link in them are increasingly using rubber-metallic elements, which are characterized by nonlinear damping properties. So it is necessary to search for new, more modern, methods of calculation of dynamic characteristics of the vibration machines on the properties of rubber as a cushioning material. Methodology. The dynamics of vibration machine that is as elastic rubber block units and buffer shock absorbers limiting the amplitude of the vibrations of the working body. The method of determining amplitude-frequency characteristics of the vibrating feeder is based on the principle of Voltaire, who in the calculations of the damping properties of the dampers will allow for elastic-hereditary properties of rubber. When adjusting the basic dynamic stiffness of the elastic ties and vibratory buffers, using the principle of heredity rubber properties, determine the dependence of the amplitude of the working body of the machine vibrations. This method is called integro-operator using the fractional-exponential kernels of relaxation. Findings. Using the derived formula for determining the amplitude of the resonance curve is constructed one-mass nonlinear system. It is established that the use of the proposed method of calculation will provide a sufficiently complete description of the damping parameters of rubber-metallic elements and at the same time be an effective means of calculating the amplitude-frequency characteristics of nonlinear vibration systems. Originality. The authors improved method of determining damping characteristics of rubber-metallic elements and the amplitude-frequency characteristics of nonlinear
Theory of vibrational relaxation in mixtures of ortho- and para-hydrogen
International Nuclear Information System (INIS)
Moise, A.; Pritchard, H.O.
1981-01-01
A numerical study of the vibrational relaxation at 500 K of a mixture of ortho-H 2 and para-H 2 is described. The required state-to-state rate constants were calculated and missing pieces of data were estimated by interpolation. It is concluded that only one relaxation time will be observed in any mixture of orth-H 2 and para-H 2 and that (except at very high dilutions in a third inert gas) the relaxation rate constant will be close to the mean of the individual rate constants for relaxation, weighted according to the respective mole fractions of ortho-H 2 and para-H 2 present in the mixture. The relaxation process can be modelled as an electrical RC network, whose time constants can be written down as sums of the appropriate microscopic rate constants. By using this model the conditions required for a mixture of two gases to exhibit two distinct vibrational relaxation times can be explored
Structural relaxation dynamics and annealing effects of sodium silicate glass.
Naji, Mohamed; Piazza, Francesco; Guimbretière, Guillaume; Canizarès, Aurélien; Vaills, Yann
2013-05-09
Here we report high-precision measurements of structural relaxation dynamics in the glass transition range at the intermediate and short length scale for a strong sodium silicate glass during long annealing times. We evidence for the first time the heterogeneous dynamics at the intermediate range order by probing the acoustic longitudinal frequency in the GHz region by Brillouin light scattering spectroscopy. Or, from in-situ Raman measurements, we show that relaxation is indeed homogeneous at the interatomic length scale. Our results show that the dynamics at the intermediate range order contains two distinct relaxation time scales, a fast and a slow component, differing by about a 10-fold factor below Tg and approaching to one another past the glass transition. The slow relaxation time agrees with the shear relaxation time, proving that Si-O bond breaking constitutes the primary control of structural relaxation at the intermediate range order.
Vibrational dynamics of ice in reverse micelles
Dokter, A.M.; Petersen, C.; Woutersen, S.; Bakker, H.J.
2008-01-01
he ultrafast vibrational dynamics of HDO:D2O ice at 180 K in anionic reverse micelles is studied by midinfrared femtosecond pump-probe spectroscopy. Solutions containing reverse micelles are cooled to low temperatures by a fast-freezing procedure. The heating dynamics of the micellar solutions is
Vibrational relaxation of matrix-isolated CH3F and HCl
International Nuclear Information System (INIS)
Young, L.
1981-08-01
Kinetic and spectroscopic studies have been performed on CH 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 3 F, relaxation from any of the levels near 3.5 μ, i.e. the CH stretching fundamentals or bend overtones, occurs via rapid ( 3 with subsequent relaxation of the ν 3 (CF stretch) manifold. Lifetimes of 2ν 3 and ν 3 were determined through overtone, ΔV = 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 2ν 3 and ν 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
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...
On the exponential energy gap law in He--I2 vibrational relaxation
International Nuclear Information System (INIS)
Maricq, M.M.
1990-01-01
A comparison between coupled states, infinite order sudden, and classical path calculations is used to elucidate the origin of an exponential energy gap law recently observed for vibrational relaxation from highly excited states in the B 0 + u state of I 2 due to collisions with He. All three methods provide relaxation cross sections in good agreement with experiment. Anharmonic effects play an important role, with accurate results obtained with a Morse, but not harmonic, oscillator description of the I * 2 molecule. The nearly exact agreement between rotationally summed coupled states cross sections and the IOSA is consistent with the view that the I * 2 molecule does not rotate significantly during a collision. A closed form solution of the forced harmonic oscillator, valid for highly excited states, predicts a J 2 |Δv| distribution of vibrationally relaxed states at a given collision angle and impact parameter. The vibrationally close coupled-infinite order sudden (VCC-IOSA) results bear this out and show that the observed exponential scaling law arises from a superposition of such distributions over θ and b
Density dependence of relaxation dynamics in glass formers, and ...
Indian Academy of Sciences (India)
Anshul D S Parmar
formers, we study the variation of relaxation dynamics with density, rather than temperature, as a control ... stronger behaviour, the use of scaled variables involving temperature and ... of the temperature dependence of B as written defines.
Slow logarithmic relaxation in models with hierarchically constrained dynamics
Brey, J. J.; Prados, A.
2000-01-01
A general kind of models with hierarchically constrained dynamics is shown to exhibit logarithmic anomalous relaxation, similarly to a variety of complex strongly interacting materials. The logarithmic behavior describes most of the decay of the response function.
Relaxation Dynamics of Nanoparticle-Tethered Polymer Chains
Kim, Sung A; Mangal, Rahul; Archer, Lynden A.
2015-01-01
© 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
Kinetic model of vibrational relaxation in a humid-air pulsed corona discharge
International Nuclear Information System (INIS)
Komuro, Atsushi; Ono, Ryo; Oda, Tetsuji
2010-01-01
The effect of humidity on the vibrational relaxation of O 2 (v) and N 2 (v) in a humid-air pulsed corona discharge is studied using a kinetic model. We previously showed that humidity markedly increases the vibration-to-translation (V-T) rate of molecules in a humid-air pulsed corona discharge by measuring O 2 (v) density (Ono et al 2010 Plasma Sources Sci. Technol. 19 015009). In this paper, we numerically calculate the vibrational kinetics of O 2 , N 2 and H 2 O to study the reason behind the acceleration of V-T in the presence of humidity. The calculation closely reproduces the measured acceleration of V-T due to humidity, and shows that the increase in the V-T rate is caused by the fast vibration-to-vibration (V-V) processes of O 2 -H 2 O and N 2 -H 2 O and the subsequent rapid V-T process of H 2 O-H 2 O. In addition, it is shown that O atom density is also important in the vibrational kinetics owing to the rapid V-T process of O 2 -O.
Exciton-relaxation dynamics in lead halides
International Nuclear Information System (INIS)
Iwanaga, Masanobu; Hayashi, Tetsusuke
2003-01-01
We survey recent comprehensive studies of exciton relaxation in the crystals of lead halides. The luminescence and electron-spin-resonance studies have revealed that excitons in lead bromide spontaneously dissociate and both electrons and holes get self-trapped individually. Similar relaxation has been also clarified in lead chloride. The electron-hole separation is ascribed to repulsive correlation via acoustic phonons. Besides, on the basis of the temperature profiles of self-trapped states, we discuss the origin of luminescence components which are mainly induced under one-photon excitation into the exciton band in lead fluoride, lead chloride, and lead bromide
Non-monotonic behaviour in relaxation dynamics of image restoration
International Nuclear Information System (INIS)
Ozeki, Tomoko; Okada, Masato
2003-01-01
We have investigated the relaxation dynamics of image restoration through a Bayesian approach. The relaxation dynamics is much faster at zero temperature than at the Nishimori temperature where the pixel-wise error rate is minimized in equilibrium. At low temperature, we observed non-monotonic development of the overlap. We suggest that the optimal performance is realized through premature termination in the relaxation processes in the case of the infinite-range model. We also performed Markov chain Monte Carlo simulations to clarify the underlying mechanism of non-trivial behaviour at low temperature by checking the local field distributions of each pixel
Dynamics and vibrations progress in nonlinear analysis
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...
International Nuclear Information System (INIS)
Krueger, P.; Stucky, T.; Boewe, M.; Neuhaeuser, H.
1993-01-01
Quasi-static stress relaxation and dynamic internal friction measurements of stress induced reversible structural relaxation were performed on the amorphous alloy Fe 40 Ni 40 B 20 . The kinetics can be well described by a stretched exponential Kohlrausch-Williams-Watts quasi-static relaxation. The thermally activated part of the internal friction shows an Arrhenius temperature behaviour for a fixed vibration frequency and an inverse power frequency behaviour for a fixed temperature. The activation energies calculated from the Arrhenius equation and from the frequency shift method are significantly different. In order to explain this discrepancy the relation between the quasi-static and the dynamic descriptions of the reversible relaxation is reexamined. In particular it is shown that these two activation energies are connected by the Kohlrausch exponent of the quasi-static relaxation. (orig.)
Vibration dynamics of single atomic nanocontacts
International Nuclear Information System (INIS)
Khater, A; Bourahla, B; Tigrine, R
2007-01-01
The motivation for this work is to introduce a model for an atomic nanocontact, whereby its mechanical properties can be analysed via the local spectra. The model system consists of two sets of triple parallel semi-infinite atomic chains joined by a single atom in between. We calculate the vibration spectra and the local densities of vibration states, in the harmonic approximation, for the irreducible set of sites that constitute the nanocontact domain. The nanocontact observables are numerically calculated for different cases of elastic hardening and softening, to investigate how the local dynamics can respond to changes in the microscopic environment on the domain. We have also calculated the phonon scattering and coherent conductance at the nanocontact, derived in a Landauer-Buettiker matrix approach. The analysis of the spectra, of the densities of vibration states, and of the phonon conductance, identifies characteristic features and demonstrates the central role of a core subset of sites in the nanocontact domain
International Nuclear Information System (INIS)
Nakagawa, Hideyuki
2000-01-01
Synchrotron radiation is expected to be the sharp infrared light source for the advanced experiments on IR and FIR spectroscopy in wide research fields. Especially, synchronized use of SR with VIS and/or UV laser light is to be a promising technique for the research on the dynamical properties of the photo-excited states in condensed materials. Some proposals are attempted for high resolution IR spectroscopy to elucidate fine interaction of molecular ions in crystalline solids with their environmental field and for time-resolved IR spectroscopic studies on the electronic and vibrational energy relaxation by using laser pulses synchronized with IR-SR pulses. Several experimental results are presented in relevance to the subjects; on high-resolution FTIR spectra of cyanide ions and metal cyanide complexes in cadmium halide crystals, on the energy up-conversion process among the vibrational levels of cyanide ions in alkali halide crystals, and on the electronic-to-vibrational energy conversion process in metal cyanide complexes. (author)
Effects of surface relaxation and reconstruction on the vibration characteristics of nanobeams
International Nuclear Information System (INIS)
Zhang, Wen-Ming; Hu, Kai-Ming; Peng, Zhi-Ke; Meng, Guang; Yang, Bin
2016-01-01
Surface effects on the free vibration characteristics of nanobeams are investigated by a modified continuum model. In this paper, the relationship between the parameters of the modified continuum model of surface effects including surface elasticity, surface density, and residual surface stresses, and the parameters of the atomistic lattice model such as surface relaxation and reconstruction in nanobeams is characterized by an atomistic lattice model. The surface effects are incorporated into nanobeams to develop a modified continuum model depicting the free vibrational behavior of nanobeams. The model is validated with the experimental data of an effective size-dependent Young’s modulus and the previous theoretical results. The results demonstrate that both surface elasticity and surface density vary exponentially with surface layer thickness. Therefore, surface elasticity and density can be affected by surface relaxation and residual surface stresses can be induced by surface reconstruction. The natural frequencies of doubly clamped nanobeams can be affected by the dimensions of the nanobeams, surface layer thickness, and residual surface stress. This work may be helpful for understanding surface effects and their influence on the vibrational behavior of nanobeams. (paper)
Relaxation towards phase-locked dynamics in long Josephson junctions
DEFF Research Database (Denmark)
Salerno, M.; Grønbech-Jensen, Niels; Samuelsen, Mogens Rugholm
1995-01-01
We study the relaxation phenomenon towards phase-locked dynamics in long Josephson junctions. In particular the dependence of the relaxation frequency for the equal time of flight solution on the junction parameters is derived. The analysis is based on a phase-locked map and is compared with direct...... 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....
Hotspot relaxation dynamics in a current-carrying superconductor
Marsili, F.; Stevens, M. J.; Kozorezov, A.; Verma, V. B.; Lambert, Colin; Stern, J. A.; Horansky, R. D.; Dyer, S.; Duff, S.; Pappas, D. P.; Lita, A. E.; Shaw, M. D.; Mirin, R. P.; Nam, S. W.
2016-03-01
We experimentally studied the dynamics of optically excited hotspots in current-carrying WSi superconducting nanowires as a function of bias current, bath temperature, and excitation wavelength. We observed that the hotspot relaxation time depends on bias current, temperature, and wavelength. We explained this effect with a model based on quasiparticle recombination, which provides insight into the quasiparticle dynamics of superconductors.
Electronic excited states and relaxation dynamics in polymer heterojunction systems
Ramon, John Glenn Santos
The potential for using conducting polymers as the active material in optoelectronic devices has come to fruition in the past few years. Understanding the fundamental photophysics behind their operations points to the significant role played by the polymer interface in their performance. Current device architectures involve the use of bulk heterojunctions which intimately blend the donor and acceptor polymers to significantly increase not only their interfacial surface area but also the probability of exciton formation within the vicinity of the interface. In this dissertation, we detail the role played by the interface on the behavior and performance of bulk heterojunction systems. First, we explore the relation between the exciton binding energy to the band offset in determining device characteristics. As a general rule, when the exciton binding energy is greater than the band offset, the exciton remains the lowest energy excited state leading to efficient light-emitting properties. On the other hand, if the offset is greater than the binding energy, charge separation becomes favorable leading to better photovoltaic behavior. Here, we use a Wannier function, configuration interaction based approach to examine the essential excited states and predict the vibronic absorption and emission spectra of the PPV/BBL, TFB/F8BT and PFB/F8BT heterojunctions. Our results underscore the role of vibrational relaxation in the formation of charge-transfer states following photoexcitation. In addition, we look at the relaxation dynamics that occur upon photoexcitation. For this, we adopt the Marcus-Hush semiclassical method to account for lattice reorganization in the calculation of the interconversion rates in TFB/F8BT and PFB/F8BT. We find that, while a tightly bound charge-transfer state (exciplex) remains the lowest excited state, a regeneration pathway to the optically active lowest excitonic state in TFB/F8BT is possible via thermal repopulation from the exciplex. Finally
Electron-Mediated Phonon-Phonon Coupling Drives the Vibrational Relaxation of CO on Cu(100)
Novko, D.; Alducin, M.; Juaristi, J. I.
2018-04-01
We bring forth a consistent theory for the electron-mediated vibrational intermode coupling that clarifies the microscopic mechanism behind the vibrational relaxation of adsorbates on metal surfaces. Our analysis points out the inability of state-of-the-art nonadiabatic theories to quantitatively reproduce the experimental linewidth of the CO internal stretch mode on Cu(100) and it emphasizes the crucial role of the electron-mediated phonon-phonon coupling in this regard. The results demonstrate a strong electron-mediated coupling between the internal stretch and low-energy CO modes, but also a significant role of surface motion. Our nonadiabatic theory is also able to explain the temperature dependence of the internal stretch phonon linewidth, thus far considered a sign of the direct anharmonic coupling.
Nonequilibrium thermodynamics and information theory: basic concepts and relaxing dynamics
International Nuclear Information System (INIS)
Altaner, Bernhard
2017-01-01
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. (paper)
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.
Free volume and relaxation dynamics of polymeric systems
International Nuclear Information System (INIS)
Bartos, J.; Kristiak, J.
1999-01-01
In this contribution use of positron annihilation spectroscopy (PALS) for the study of free volume and relaxation dynamics of some polymeric systems (1,4-polybutadiene, cis-1,4-polyisoprene, polyisobutylene, trans-1,4-polychloropropene, atactic polypropylene and 1,2-polybutadiene) is discussed
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 ...
Improving Vibration Energy Harvesting Using Dynamic Magnifier
Directory of Open Access Journals (Sweden)
Almuatasim Alomari
2016-01-01
Full Text Available This paper reports on the design and evaluation of vibration-based piezoelectric energy-harvesting devices based on a polyvinylidene fluoride unimorph cantilever beam attached to the front of a dynamic magnifier. Experimental studies of the electromechanical frequency response functions are studied for the first three resonance frequencies. An analytical analysis is undertaken by applying the chain matrix in order to predict output voltage and output power with respect to the vibration frequency. The proposed harvester was modeled using MATLAB software and COMSOL multi- physics to study the mode shapes and electrical output parameters. The voltage and power output of the energy harvester with a dynamic magnifier was 2.62 V and 13.68 mW, respectively at the resonance frequency of the second mode. The modeling approach provides a basis to design energy harvesters exploiting dynamic magnification for improved performance and bandwidth. The potential application of such energy harvesting devices in the transport sector include autonomous structural health monitoring systems that often include embedded sensors, data acquisition, wireless communication, and energy harvesting systems.
The effect of the Magnus force on skyrmion relaxation dynamics
Brown, Barton L.; Täuber, Uwe C.; Pleimling, Michel
2018-01-01
We perform systematic Langevin molecular dynamics simulations of interacting skyrmions in thin films. The interplay between Magnus force, repulsive skyrmion-skyrmion interaction and thermal noise yields different regimes during non-equilibrium relaxation. In the noise-dominated regime the Magnus force enhances the disordering effects of the thermal noise. In the Magnus-force-dominated regime, the Magnus force cooperates with the skyrmion-skyrmion interaction to yield a dynamic regime with slo...
Toledo-Marín, J. Quetzalcóatl; Naumis, Gerardo G.
2018-04-01
Here we study the relaxation of a chain consisting of three masses joined by nonlinear springs and periodic conditions when the stiffness is weakened. This system, when expressed in their normal coordinates, yields a softened Henon-Heiles system. By reducing the stiffness of one low-frequency vibrational mode, a faster relaxation is enabled. This is due to a reduction of the energy barrier heights along the softened normal mode as well as for a widening of the opening channels of the energy landscape in configurational space. The relaxation is for the most part exponential, and can be explained by a simple flux equation. Yet, for some initial conditions the relaxation follows as a power law, and in many cases there is a regime change from exponential to power-law decay. We pinpoint the initial conditions for the power-law decay, finding two regions of sticky states. For such states, quasiperiodic orbits are found since almost for all components of the initial momentum orientation, the system is trapped inside two pockets of configurational space. The softened Henon-Heiles model presented here is intended as the simplest model in order to understand the interplay of rigidity, nonlinear interactions and relaxation for nonequilibrium systems such as glass-forming melts or soft matter. Our softened system can be applied to model β relaxation in glasses and suggest that local reorientational jumps can have an exponential and a nonexponential contribution for relaxation, the latter due to asymmetric molecules sticking in cages for certain orientations.
Dynamics and relaxation in confined medium. Application to 129Xe magnetic relaxation in Vycor
International Nuclear Information System (INIS)
Pasquier, Virginie
1995-01-01
Porous media morphology and topology drive the exploration of pore space by fluid. So, analysis of transport process, associated with relaxation mechanism, allows indirect study of pore geometry. The purpose of this work is to understand better the relation between geometry and transport. This study involves two parts: a modelization and prediction step is followed by an experimental application of magnetic relaxation. Numerical simulations and analytical models allow to quantify the influence on the solid interface of the dynamical behavior of confined gas in disordered porous media (granular structure and porous network) or in common geometry (cylindrical and lamellar interfaces). The formalism of diffusion propagator is a powerful tool to quantify the influence of the pore geometry on the diffusion of confined gas. The propagator holds all dynamical information on the system; it also predicts the temporal evolution of the autocorrelation functions of the Hamiltonian describing local coupling. In an intermediate time scale, magnetic relaxation shows complex diffusional regime: the autocorrelation functions decrease in a power law with a exponent smaller than d/2 (where d is the Euclidian dimension of the system). This behavior is analogous to dynamic in low-dimensional space, but here arises from surface correlations of the porous media. The long-time behavior of the autocorrelation functions retrieves the asymptotic decrease t -d/2 . Moreover, atypical behavior is observed for the Knudsen diffusion between infinite planes. It turns out that 129 Xe NMR is a appropriate technique to characterize organization and diffusion of gas confined in Vycor. Systematic studies of temperature and pressure effect on the 129 Xe chemical shift allow to specify the Xe/solid interaction. The analysis of the relaxation measurements, thanks to the numerical development, confirms conclusions arising from the study of diffusion propagator. (author) [fr
Non-exponential dynamic relaxation in strongly nonequilibrium nonideal plasmas
International Nuclear Information System (INIS)
Morozov, I V; Norman, G E
2003-01-01
Relaxation of kinetic energy to the equilibrium state is simulated by the molecular dynamics method for nonideal two-component non-degenerate plasmas. Three limiting examples of initial states of strongly nonequilibrium plasma are considered: zero electron velocities, zero ion velocities and zero velocities of both electrons and ions. The initial non-exponential stage, its duration τ nB and subsequent exponential stages of the relaxation process are studied for a wide range of the nonideality parameter and the ion mass
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.
Relaxation oscillations and transport barrier dynamics in tokamak edge plasmas
International Nuclear Information System (INIS)
Benkadda, Sadruddin; Beyer, Peter; Fuhr-Chaudier, Guillaume; Garbet, Xavier; Ghendrih, Philippe; Sarazin, Yanick
2004-01-01
Oscillations of turbulent transport of particles and energy in magnetically confined plasmas can be easily observed in simulations of a variety of turbulence models. These oscillations typically involve a mechanism of energy exchange between fluctuations and a poloidal shear flow. This kind of ''predator-prey'' mechanism is found to be not relevant for transport barrier relaxations. In RBM simulations of resistive ballooning turbulence with transport barrier, relaxation oscillations of the latter are observed even in the case of frozen poloidal shear flow. These relaxations are due to a transitory growth of a mode localized at the barrier center. A one-dimensional model for the evolution of such a mode in the presence of a shear flow describes a transitory growth of an initial perturbation. Oscillations in the case of a finite steady-state shear flow are possible due to the coupling of the mode to the dynamics of the pressure profile. (author)
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.
Gas Bubble Dynamics under Mechanical Vibrations
Mohagheghian, Shahrouz; Elbing, Brian
2017-11-01
The scientific community has a limited understanding of the bubble dynamics under mechanical oscillations due to over simplification of Navier-Stockes equation by neglecting the shear stress tensor and not accounting for body forces when calculating the acoustic radiation force. The current work experimental investigates bubble dynamics under mechanical vibration and resulting acoustic field by measuring the bubble size and velocity using high-speed imaging. The experimental setup consists of a custom-designed shaker table, cast acrylic bubble column, compressed air injection manifold and an optical imaging system. The mechanical vibrations resulted in accelerations between 0.25 to 10 times gravitational acceleration corresponding to frequency and amplitude range of 8 - 22Hz and 1 - 10mm respectively. Throughout testing the void fraction was limited to <5%. The bubble size is larger than resonance size and smaller than acoustic wavelength. The amplitude of acoustic pressure wave was estimated using the definition of Bjerknes force in combination with Rayleigh-Plesset equation. Physical behavior of the system was capture and classified. Bubble size, velocity as well as size and spatial distribution will be presented.
Vibrational dynamics of hydration water in amylose
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.)
Relaxation Dynamics of Nanoparticle-Tethered Polymer Chains
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.
Dynamic relaxation method in analysis of reinforced concrete bent elements
Directory of Open Access Journals (Sweden)
Anna Szcześniak
2015-12-01
Full Text Available The paper presents a method for the analysis of nonlinear behaviour of reinforced concrete bent elements subjected to short-term static load. The considerations in the range of modelling of deformation processes of reinforced concrete element were carried out. The method of structure effort analysis was developed using the finite difference method. The Dynamic Relaxation Method, which — after introduction of critical damping — allows for description of the static behaviour of a structural element, was used to solve the system of nonlinear equilibrium equations. In order to increase the method effectiveness in the range of the post-critical analysis, the Arc Length Parameter on the equilibrium path was introduced into the computational procedure.[b]Keywords[/b]: reinforced concrete elements, physical nonlinearity, geometrical nonlinearity, dynamic relaxation method, arc-length method
International Nuclear Information System (INIS)
Marri, E.; Morresi, A.; Paliani, G.; Cataliotti, R.S.; Giorgini, M.G.
1999-01-01
The vibrational dephasing of the ν 1 (C-H, C-D stretching) and ν 3 (C-H, C-D bending) symmetric motions of liquid acetonitrile in its light and fully deuterated forms has been studied in the frame of the vibrational time correlation functions obtained as Fourier transforms of the isotropic Raman spectral distributions and interpreted within the Kubo theory. In addition, the experimental isotropic profiles have been analysed within the bandshape approach formulated by analytical Fourier transformation of the Kubo vibrational time correlation functions in order to derive the relaxation parameters in the frequency domain. The effects of the isotopic (CH 3 CN/CD 3 CN and vice versa) and chemical (CCl 4 ) dilution on the bandshapes and on the vibrational relaxation parameters have been studied. It was observed that the decay rate of ν 1 mode is insensitive to the isotopic dilution but varies appreciably with chemical (CCl 4 ) dilution. The vibrational dephasing of ν 3 mode is qualitatively, but not quantitatively, affected in the same way by chemical dilution and shows a slower modulation regime than that exhibited by the stretching mode. Unlikely from the latter, the ν 3 mode results are slightly affected by the isotopic dilution. Phase relaxation mechanisms of these two motions of acetonitrile in the liquid state are proposed on the basis of these data, and a comparison is made with the results earlier published. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)
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.
Nonequilibrium thermodynamics and information theory: basic concepts and relaxing dynamics
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.
Dynamical renormalization group approach to relaxation in quantum field theory
International Nuclear Information System (INIS)
Boyanovsky, D.; Vega, H.J. de
2003-01-01
The real time evolution and relaxation of expectation values of quantum fields and of quantum states are computed as initial value problems by implementing the dynamical renormalization group (DRG). Linear response is invoked to set up the renormalized initial value problem to study the dynamics of the expectation value of quantum fields. The perturbative solution of the equations of motion for the field expectation values of quantum fields as well as the evolution of quantum states features secular terms, namely terms that grow in time and invalidate the perturbative expansion for late times. The DRG provides a consistent framework to resum these secular terms and yields a uniform asymptotic expansion at long times. Several relevant cases are studied in detail, including those of threshold infrared divergences which appear in gauge theories at finite temperature and lead to anomalous relaxation. In these cases the DRG is shown to provide a resummation akin to Bloch-Nordsieck but directly in real time and that goes beyond the scope of Bloch-Nordsieck and Dyson resummations. The nature of the resummation program is discussed in several examples. The DRG provides a framework that is consistent, systematic, and easy to implement to study the non-equilibrium relaxational dynamics directly in real time that does not rely on the concept of quasiparticle widths
Anomalous relaxation in binary mixtures: a dynamic facilitation picture
International Nuclear Information System (INIS)
Moreno, A J; Colmenero, J
2007-01-01
Recent computational investigations of polymeric and non-polymeric binary mixtures have reported anomalous relaxation features when both components exhibit very different mobilities. Anomalous relaxation is characterized by sublinear power-law behaviour for mean-squared displacements, logarithmic decay in dynamic correlators, and a striking concave-to-convex crossover in the latter by tuning the relevant control parameter, in analogy with predictions of the mode-coupling theory for state points close to higher-order transitions. We present Monte Carlo simulations on a coarse-grained model for relaxation in binary mixtures. The liquid structure is substituted by a three-dimensional array of cells. A spin variable is assigned to each cell, representing unexcited and excited local states of a mobility field. Changes in local mobility (spin flip) are permitted according to kinetic constraints determined by the mobilities of the neighbouring cells. We introduce two types of cell ('fast' and 'slow') with very different rates for spin flip. This coarse-grained model qualitatively reproduces the mentioned anomalous relaxation features observed for real binary mixtures
Vibrational mechanics nonlinear dynamic effects, general approach, applications
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
Effect of the Magnus force on skyrmion relaxation dynamics
Brown, Barton L.; Täuber, Uwe C.; Pleimling, Michel
2018-01-01
We perform systematic Langevin molecular dynamics simulations of interacting skyrmions in thin films. The interplay between the Magnus force, the repulsive skyrmion-skyrmion interaction, and the thermal noise yields different regimes during nonequilibrium relaxation. In the noise-dominated regime, the Magnus force enhances the disordering effects of the thermal noise. In the Magnus-force-dominated regime, the Magnus force cooperates with the skyrmion-skyrmion interaction to yield a dynamic regime with slow decaying correlations. These two regimes are characterized by different values of the aging exponent. In general, the Magnus force accelerates the approach to the steady state.
Long-Range Vibrational Dynamics Are Directed by Watson-Crick Base Pairing in Duplex DNA.
Hithell, Gordon; Shaw, Daniel J; Donaldson, Paul M; Greetham, Gregory M; Towrie, Michael; Burley, Glenn A; Parker, Anthony W; Hunt, Neil T
2016-05-05
Ultrafast two-dimensional infrared (2D-IR) spectroscopy of a 15-mer A-T DNA duplex in solution has revealed structure-dependent vibrational coupling and energy transfer processes linking bases with the sugar-phosphate backbone. Duplex melting induces significant changes in the positions of off-diagonal peaks linking carbonyl and ring-stretching vibrational modes of the adenine and thymine bases with vibrations of the phosphate group and phosphodiester linkage. These indicate that Watson-Crick hydrogen bonding and helix formation lead to a unique vibrational coupling arrangement of base vibrational modes with those of the phosphate unit. On the basis of observations from time-resolved 2D-IR data, we conclude that rapid energy transfer processes occur between base and backbone, mediated by additional modes located on the deoxyribose moiety within the same nucleotide. These relaxation dynamics are insensitive to duplex melting, showing that efficient intramolecular energy relaxation to the solvent via the phosphate groups is the key to excess energy dissipation in both single- and double-stranded DNA.
Numerical modeling of bubble dynamics in viscoelastic media with relaxation
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.
Microscopic dynamics and relaxation processes in liquid hydrogen fluoride
International Nuclear Information System (INIS)
Angelini, R.; Giura, P.; Monaco, G.; Sette, F.; Fioretto, D.; Ruocco, G.
2004-01-01
Inelastic x-ray scattering and Brillouin light scattering measurements of the dynamic structure factor of liquid hydrogen fluoride have been performed in the temperature range T=214-283 K. The data, analyzed using a viscoelastic model with a two time-scale memory function, show a positive dispersion of the sound velocity c(Q) between the low frequency value c 0 (Q) and the high frequency value c ∞α (Q). This finding confirms the existence of a structural (α) relaxation directly related to the dynamical organization of the hydrogen bonds network of the system. The activation energy E a of the process has been extracted by the analysis of the temperature behavior of the relaxation time τ α (T) that follows an Arrhenius law. The obtained value for E a , when compared with that observed in another hydrogen bond liquid as water, suggests that the main parameter governing the α-relaxation process is the number of hydrogen bonds per molecule
Denis-Alpizar, Otoniel; Bemish, Raymond J; Meuwly, Markus
2017-03-21
Vibrational energy relaxation (VER) of diatomics following collisions with the surrounding medium is an important elementary process for modeling high-temperature gas flow. VER is characterized by two parameters: the vibrational relaxation time τ vib and the state relaxation rates. Here the vibrational relaxation of CO(ν=0←ν=1) in Ar is considered for validating a computational approach to determine the vibrational relaxation time parameter (pτ vib ) using an accurate, fully dimensional potential energy surface. For lower temperatures, comparison with experimental data shows very good agreement whereas at higher temperatures (up to 25 000 K), comparisons with an empirically modified model due to Park confirm its validity for CO in Ar. Additionally, the calculations provide insight into the importance of Δν>1 transitions that are ignored in typical applications of the Landau-Teller framework.
Picosecond dynamics of the glutamate receptor in response to agonist-induced vibrational excitation.
Kubo, Minoru; Shiomitsu, Eiji; Odai, Kei; Sugimoto, Tohru; Suzuki, Hideo; Ito, Etsuro
2004-02-01
Conformational changes of proteins are dominated by the excitation and relaxation processes of their vibrational states. To elucidate the mechanism of receptor activation, the conformation dynamics of receptors must be analyzed in response to agonist-induced vibrational excitation. In this study, we chose the bending vibrational mode of the guanidinium group of Arg485 of the glutamate receptor subunit GluR2 based on our previous studies, and we investigated picosecond dynamics of the glutamate receptor caused by the vibrational excitation of Arg485 via molecular dynamics simulations. The vibrational excitation energy in Arg485 in the ligand-binding site initially flowed into Lys730, and then into the J-helix at the subunit interface of the ligand-binding domain. Consequently, the atomic displacement in the subunit interface around an intersubunit hydrogen bond was evoked in about 3 ps. This atomic displacement may perturb the subunit packing of the receptor, triggering receptor activation. Copyright 2003 Wiley-Liss, Inc.
Molecular rotation-vibration dynamics of low-symmetric hydrate crystal in the terahertz region.
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.
Dynamical X-ray scattering from the relaxed structures
International Nuclear Information System (INIS)
Benediktovitch, A.; Feranchuk, I.; Ulyanenkov, A.
2009-01-01
High-resolution X-ray diffraction is now widely used analytical tool for investigation of nano scale multilayered structures in semiconductor and optical technologies. The HRXRD method delivers unique information on the crystallographic lattice of the samples, concentration of solid solutions, lattice mismatches, layer thicknesses, defect distribution, and relaxation degree of the epitaxial layers. The evaluation of the experimental results, however, requires a robust and precise theory due to complex dynamical scattering of X-rays from near perfect crystallographic structure of the samples. Usually, the Takagi-Taupin approach [1] or the recurrent matrix methods [2] are used for the simulation of the X-ray diffraction profiles from the epitaxial multilayered structures. The use of these theories, however, becomes essentially difficult, when the lateral lattice mismatches are present in multilayers, for example, in the case of partially or fully relaxed epitaxially grown samples. In the present work, the general solution of this problem is found analytically. The angular divergence of the incident beam is also considered and the algorithm for the diffracted profile mapping in the reciprocal space is developed. The experimental reciprocal space mapping of typical AlGaN/GaN/AlN samples with partially relaxed layers is compared to the simulated maps, which describe well the location and character of the diffraction spots caused by different layers. (author)
Excitation dynamics and relaxation in a molecular heterodimer
International Nuclear Information System (INIS)
Balevičius, V.; Gelzinis, A.; Abramavicius, D.; Mančal, T.; Valkunas, L.
2012-01-01
Highlights: ► Dynamics of excitation within a heterogenous molecular dimer. ► Excited states can be swapped due to different reorganization energies of monomers. ► Conventional excitonic basis becomes renormalized due to interaction with the bath. ► Relaxation is independent of mutual positioning of monomeric excited states. -- Abstract: 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 molecular excitation energy gap, 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.
Non-linear calculation of PCRV using dynamic relaxation
International Nuclear Information System (INIS)
Schnellenbach, G.
1979-01-01
A brief review is presented of a numerical method called the dynamic relaxation method for stress analysis of the concrete in prestressed concrete pressure vessels. By this method the three-dimensional elliptic differential equations of the continuum are changed into the four-dimensional hyperbolic differential equations known as wave equations. The boundary value problem of the static system is changed into an initial and boundary value problem for which a solution exists if the physical system is defined at time t=0. The effect of non-linear stress-strain behaviour of the material as well as creep and cracking are considered
Role of theoretical dynamics in vibration diagnostics of pipe systems
International Nuclear Information System (INIS)
Rejent, B.
1992-01-01
The importance of vibration diagnostics of pipe systems and the relevance of theoretical dynamics are shown using examples. The problems are discussed of vibration diagnostics of the primary circuit of a nuclear power plant with viscous seismic dampers installed. (M.D.) 7 figs., 5 refs
Structural dynamics and vibration 1995. PD-Volume 70
International Nuclear Information System (INIS)
Ovunc, B.A.; Esat, I.I.; Sabir, A.B.; Karadag, V.
1995-01-01
The themes of this symposium focused on: dynamic responses to temperature cycles and wind excitation; the influence of the hydraulic feedback on stability; structural reliability; vibratory stress relief; fault detection by signal processing; dynamic contact in mechanisms; vibration of thick flexible mechanisms; higher order mechanisms in flexible mechanisms; natural circular frequencies by finite element method; elastic buckling, stability, and vibration of linear and nonlinear structures; buckling of stiffened plates and rings; mixed variable optimization; vibration optimization; and optimization in a constrained space. Separate abstracts were prepared for 20 papers in this book
Colmenero, J.
1993-12-01
The dynamics of the α-relaxation in three different polymeric systems, poly(vinyl methyl ether) (PVME), poly(vinyl chloride) (PVC) and poly(bisphenol A, 2-hydroxypropylether) (PH) has been studied by means of relaxation techniques and quasielastic neutron scattering (backscattering spectrometers IN10 and IN13 at the ILL-Grenoble). By using these techniques we have covered a wide time scale ranging from mesoscopic to macroscopic times (10 -10 -10 1 s). For analyzing the experimental data we have developed a phenomenological procedure in the frequency domain based on the Havriliak-Negami relaxation function, which in fact implies a Kohlrausch-Williams-Watts relaxation function in the time domain. The results obtained indicate that the dynamics of the α-relaxation in a wide time scale shows a clear non-Debye behaviour. The shape of the relaxation functions is found to be similar for the different techniques used and independent of temperature and momentum transfer ( Q). Moreover, the characteristic relaxation times deduced from the fitting of the experimental data can also be described using only one Vogel-Fulcher functional form. Besides we found that the Q-dependence of the relaxation times obtained by QENS is given by a power law, τ( Q) ∞ Q- n ( n>2), n being dependent on the system, and that the Q-behaviour and the non-Debye behaviour are directly correlated. In the case of PVC, time of flight (TOF) neutron scattering experiments confirm these results in a shorter time scale (2×10 -11 -2× 10 -12 s). Moreover, TOF results also suggest the possibility of interpreting the “fast process” usually detected in glass-forming systems as a Debye-like short regime of the α-relaxation.
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.
Universality in the dynamical properties of seismic vibrations
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.
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...
International Nuclear Information System (INIS)
Dodd, J.A.; Lipson, S.J.; Flanagan, D.J.; Blumberg, W.A.M.; Person, J.C.; Green, B.D.
1991-01-01
Measurements of the dynamics of NH(X 3 summation - , v =1--3), created in electron-irradiated N 2 /H 2 and Ar/N 2 /H 2 mixtures, have been performed. Time-resolved Fourier spectroscopy was used to observe NH(v→v--1) vibrational fundamental band emission. Time-dependent populations were then determined by spectral fitting. Subsequent kinetic fitting of these populations using a single-quantum relaxation model and a power-law dependence of k v on v yielded the following NH(v =1--3) relaxation rate constants (units of 10 -14 cm 3 s -1 ): k v=1 (N 2 )=1.2±0.5, k v=2 (N 2 )=3.8±1.5, k v=3 (N 2 )=7.5±2.5; k v=1 (Ar)=0.2±0.1, k v=2 (Ar)=0.5±0.2, k v=3 (Ar)=0.8±0.3; k v=1 (H 2 )≤50, k v=2 (H 2 )≤100, k v=3 (H 2 )≤150. In addition, the N 2 /H 2 data provided a measurement of the nascent excited vibrational state distribution resulting from the reaction N( 2 D)+H 2 →NH(X,v)+H. The ratio NH(1):NH(2):NH(3) was found to be 1.0:0.97:0.81 (±0.28 in each value). Comparison of the observed nascent distribution with that of a statistical model suggests that the ratio NH(0):NH(1)=0.47. Using this derived distribution, we find the average product level left-angle v right-angle =1.6, and the fraction of the available product energy in vibration left-angle f v right-angle =0.44
Vibrational Relaxation of Ground-State Oxygen Molecules With Atomic Oxygen and Carbon Dioxide
Saran, D. V.; Pejakovic, D. A.; Copeland, R. A.
2008-12-01
Vertical water vapor profiles are key to understanding the composition and energy budget in the mesosphere and lower thermosphere (MLT). The SABER instrument onboard NASA's TIMED satellite measures such profiles by detecting H2O(ν2) emission in the 6.8 μm region. Collisional deactivation of vibrationally excited O2, O2(X3Σ-g, υ = 1) + H2O ↔ O2(X3Σ-g, υ = 0) + H2O(ν2), is an important source of H2O(ν2). A recent study has identified two other processes involving excited O2 that control H2O(ν2) population in the MLT: (1) the vibrational-translational (V-T) relaxation of O2(X3Σ-g, υ = 1) level by atomic oxygen and (2) the V-V exchange between CO2 and excited O2 molecules [1]. Over the past few years SRI researchers have measured the atomic oxygen removal process mentioned above at room temperature [2] and 240 K [3]. These measurements have been incorporated into the models for H2O(ν2) emission [1]. Here we report laboratory studies of the collisional removal of O2(X3Σ-g, υ = 1) by O(3P) at room temperature and below, reaching temperatures relevant to mesopause and polar summer MLT (~150 K). Instead of directly detecting the O2(X3Σ-g, υ = 1) population, a technically simpler approach is used in which the υ = 1 level of the O2(a1Δg) state is monitored. A two-laser method is employed, in which the pulsed output of the first laser near 285 nm photodissociates ozone to produce atomic oxygen and O2(a1Δg, υ = 1), and the pulsed output of the second laser detects O2(a1Δg, υ = 1) via resonance-enhanced multiphoton ionization. With ground-state O2 present, owing to the rapid equilibration of the O2(X3Σ-g, υ = 1) and O2(a1Δg, υ = 1) populations via the processes O2(a1Δg, υ = 1) + O2(X3Σ-g, υ = 0) ↔ O2(a1Δg, υ = 0) + O2(X3Σ-g, υ = 1), the information on the O2(X3Σ-g, υ = 1) kinetics is extracted from the O2(a1Δg, υ = 1) temporal evolution. In addition, measurements of the removal of O2(X3Σ-g, υ = 1) by CO2 at room temperature will also
2018-01-01
The structural heterogeneity of water at various interfaces can be revealed by time-resolved sum-frequency generation spectroscopy. The vibrational dynamics of the O–H stretch vibration of interfacial water can reflect structural variations. Specifically, the vibrational lifetime is typically found to increase with increasing frequency of the O–H stretch vibration, which can report on the hydrogen-bonding heterogeneity of water. We compare and contrast vibrational dynamics of water in contact with various surfaces, including vapor, biomolecules, and solid interfaces. The results reveal that variations in the vibrational lifetime with vibrational frequency are very typical, and can frequently be accounted for by the bulk-like heterogeneous response of interfacial water. Specific interfaces exist, however, for which the behavior is less straightforward. These insights into the heterogeneity of interfacial water thus obtained contribute to a better understanding of complex phenomena taking place at aqueous interfaces, such as photocatalytic reactions and protein folding. PMID:29490138
Dynamic tire pressure sensor for measuring ground vibration.
Wang, Qi; McDaniel, James Gregory; Wang, Ming L
2012-11-07
This work presents a convenient and non-contact acoustic sensing approach for measuring ground vibration. This approach, which uses an instantaneous dynamic tire pressure sensor (DTPS), possesses the capability to replace the accelerometer or directional microphone currently being used for inspecting pavement conditions. By measuring dynamic pressure changes inside the tire, ground vibration can be amplified and isolated from environmental noise. In this work, verifications of the DTPS concept of sensing inside the tire have been carried out. In addition, comparisons between a DTPS, ground-mounted accelerometer, and directional microphone are made. A data analysis algorithm has been developed and optimized to reconstruct ground acceleration from DTPS data. Numerical and experimental studies of this DTPS reveal a strong potential for measuring ground vibration caused by a moving vehicle. A calibration of transfer function between dynamic tire pressure change and ground acceleration may be needed for different tire system or for more accurate application.
Violent Relaxation, Dynamical Instabilities and the Formation of Elliptical Galaxies
Aguilar, L. A.
1990-11-01
RESUMEN: El problema de la formaci6n de galaxias elfpticas por medjo de colapso gravitacional sin disipaci6n de energfa es estudiado usando un gran numero de simulaciones numericas. Se muestra que este tipo de colapsos, partiendo de condiciones iniciales frfas donde la energfa cinetica inicial representa s6lo un 5%, 0 , de a potencial inicial, produce sistemas relajados de forma triaxial muy similares a las galaxias elfpticas reales en sus formas y perfiles de densidad en proyecci6i . La forina triaxial resulta de la acci6n de una inestabilidad dinamica que aparece en sistemas 'inicos dominados por movimientos radiales, mientras que el perfil de densidad final Cs debido al llamado relajamiento violento que tiende a producir una distribuci6n en espacio fase unica. Estos dos fen6menos tienden a borrar los detalles particulares sobre las condiciones iniciales y dan lugar a una evoluci6n convergente hacia sistemas realistas, esto innecesario el uso de condiciones iniciales especiales (excepto por Ia condici6i de que estas deben ser frfas). Las condiciones iniciales frfas producen los movimientos radiales y fluctuaciones de la energfa potencial requeridos por ambos fen6menos. ABSTRACT: The problem of formation of elliptical galaxies via dissipationless collapse is studied using a large set of numerical simulations. It is shown that dissipationless collapses from cold initial conditions, where the total initial kinetic energy is less than 5% ofthe initial potential energy, lead to relaxed triaxial systems ery similar to real elliptical galaxies ii projected shape and density profiles. The triaxial shape is due to the of a dynamical instability that appears on systems dominated by radial orbits, while final density profile is due to violent relaxation that tends to produce a unique distribution iii space. These two phenomena erase memory of the initial prodtice a convergent evolution toward realistic systems, thus making unnecessary use o[special initial conditions (other
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.
State-to-state models of vibrational relaxation in Direct Simulation Monte Carlo (DSMC)
Oblapenko, G. P.; Kashkovsky, A. V.; Bondar, Ye A.
2017-02-01
In the present work, the application of state-to-state models of vibrational energy exchanges to the Direct Simulation Monte Carlo (DSMC) is considered. A state-to-state model for VT transitions of vibrational energy in nitrogen and oxygen, based on the application of the inverse Laplace transform to results of quasiclassical trajectory calculations (QCT) of vibrational energy transitions, along with the Forced Harmonic Oscillator (FHO) state-to-state model is implemented in DSMC code and applied to flows around blunt bodies. Comparisons are made with the widely used Larsen-Borgnakke model and the in uence of multi-quantum VT transitions is assessed.
Energy Technology Data Exchange (ETDEWEB)
Saalfrank, Peter [Institut für Chemie, Universität Potsdam, Karl-Liebknecht-Strasse 24-25, D-14476 Potsdam (Germany); Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Juaristi, J. I. [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián (Spain); Departamento de Física de Materiales, Facultad de Químicas UPV/EHU, Apartado 1072, 20018 Donostia-San Sebastián (Spain); Alducin, M.; Muiño, R. Díez [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastián (Spain); Blanco-Rey, M. [Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 Donostia-San Sebastián (Spain); Departamento de Física de Materiales, Facultad de Químicas UPV/EHU, Apartado 1072, 20018 Donostia-San Sebastián (Spain)
2014-12-21
Using density functional theory and Ab Initio Molecular Dynamics with Electronic Friction (AIMDEF), we study the adsorption and dissipative vibrational dynamics of hydrogen atoms chemisorbed on free-standing lead films of increasing thickness. Lead films are known for their oscillatory behaviour of certain properties with increasing thickness, e.g., energy and electron spillout change in discontinuous manner, due to quantum size effects [G. Materzanini, P. Saalfrank, and P. J. D. Lindan, Phys. Rev. B 63, 235405 (2001)]. Here, we demonstrate that oscillatory features arise also for hydrogen when chemisorbed on lead films. Besides stationary properties of the adsorbate, we concentrate on finite vibrational lifetimes of H-surface vibrations. As shown by AIMDEF, the damping via vibration-electron hole pair coupling dominates clearly over the vibration-phonon channel, in particular for high-frequency modes. Vibrational relaxation times are a characteristic function of layer thickness due to the oscillating behaviour of the embedding surface electronic density. Implications derived from AIMDEF for frictional many-atom dynamics, and physisorbed species will also be given.
Stellar dynamics around a massive black hole - II. Resonant relaxation
Sridhar, S.; Touma, Jihad R.
2016-06-01
We present a first-principles theory of resonant relaxation (RR) of a low-mass stellar system orbiting a more massive black hole (MBH). We first extend the kinetic theory of Gilbert to include the Keplerian field of a black hole of mass M•. Specializing to a Keplerian stellar system of mass M ≪ M•, we use the orbit-averaging method of Sridhar & Touma to derive a kinetic equation for RR. This describes the collisional evolution of a system of N ≫ 1 Gaussian rings in a reduced 5-dim space, under the combined actions of self-gravity, 1 post-Newtonian (PN) and 1.5 PN relativistic effects of the MBH and an arbitrary external potential. In general geometries, RR is driven by both apsidal and nodal resonances, so the distinction between scalar RR and vector RR disappears. The system passes through a sequence of quasi-steady secular collisionless equilibria, driven by irreversible two-ring correlations that accrue through gravitational interactions, both direct and collective. This correlation function is related to a `wake function', which is the linear response of the system to the perturbation of a chosen ring. The wake function is easier to appreciate, and satisfies a simpler equation, than the correlation function. We discuss general implications for the interplay of secular dynamics and non-equilibrium statistical mechanics in the evolution of Keplerian stellar systems towards secular thermodynamic equilibria, and set the stage for applications to the RR of axisymmetric discs in Paper III.
Advances in dynamic relaxation techniques for nonlinear finite element analysis
International Nuclear Information System (INIS)
Sauve, R.G.; Metzger, D.R.
1995-01-01
Traditionally, the finite element technique has been applied to static and steady-state problems using implicit methods. When nonlinearities exist, equilibrium iterations must be performed using Newton-Raphson or quasi-Newton techniques at each load level. In the presence of complex geometry, nonlinear material behavior, and large relative sliding of material interfaces, solutions using implicit methods often become intractable. A dynamic relaxation algorithm is developed for inclusion in finite element codes. The explicit nature of the method avoids large computer memory requirements and makes possible the solution of large-scale problems. The method described approaches the steady-state solution with no overshoot, a problem which has plagued researchers in the past. The method is included in a general nonlinear finite element code. A description of the method along with a number of new applications involving geometric and material nonlinearities are presented. They include: (1) nonlinear geometric cantilever plate; (2) moment-loaded nonlinear beam; and (3) creep of nuclear fuel channel assemblies
Vibrations of bioionic liquids by ab initio molecular dynamics and vibrational spectroscopy.
Tanzi, Luana; Benassi, Paola; Nardone, Michele; Ramondo, Fabio
2014-12-26
Density functional theory and vibrational spectroscopy are used to investigate a class of bioionic liquids consisting of a choline cation and carboxylate anions. Through quantum mechanical studies of motionless ion pairs and molecular dynamics of small portions of the liquid, we have characterized important structural features of the ionic liquid. Hydrogen bonding produces stable ion pairs in the liquid and induces vibrational features of the carboxylate groups comparable with experimental results. Infrared and Raman spectra of liquids have been measured, and main bands have been assigned on the basis of theoretical spectra.
Jeon, Jonggu; Lim, Joon Hyung; Kim, Seongheun; Kim, Heejae; Cho, Minhaeng
2015-05-28
A time series of kinetic energies (KE) from classical molecular dynamics (MD) simulation contains fundamental information on system dynamics. It can also be analyzed in the frequency domain through Fourier transformation (FT) of velocity correlation functions, providing energy content of different spectral regions. By limiting the FT time span, we have previously shown that spectral resolution of KE evolution is possible in the nonequilibrium situations [Jeon and Cho, J. Chem. Phys. 2011, 135, 214504]. In this paper, we refine the method by employing the concept of instantaneous power spectra, extending it to reflect an instantaneous time-correlation of velocities with those in the future as well as with those in the past, and present a new method to obtain the instantaneous spectral density of KE (iKESD). This approach enables the simultaneous spectral and temporal resolution of KE with unlimited time precision. We discuss the formal and novel properties of the new iKESD approaches and how to optimize computational methods and determine parameters for practical applications. The method is specifically applied to the nonequilibrium MD simulation of vibrational relaxation of the OD stretch mode in a hydrated HOD molecule by employing a hybrid quantum mechanical/molecular mechanical (QM/MM) potential. We directly compare the computational results with the OD band population relaxation time profiles extracted from the IR pump-probe measurements for 5% HOD in water. The calculated iKESD yields the OD bond relaxation time scale ∼30% larger than the experimental value, and this decay is largely frequency-independent if the classical anharmonicity is accounted for. From the integrated iKESD over intra- and intermolecular bands, the major energy transfer pathways were found to involve the HOD bending mode in the subps range, then the internal modes of the solvent until 5 ps after excitation, and eventually the solvent intermolecular modes. Also, strong hydrogen
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)
OH vibrational activation and decay dynamics of CH4-OH entrance channel complexes
International Nuclear Information System (INIS)
Wheeler, Martyn D.; Tsiouris, Maria; Lester, Marsha I.; Lendvay, Gyoergy
2000-01-01
Infrared spectroscopy has been utilized to examine the structure and vibrational decay dynamics of CH 4 -OH complexes that have been stabilized in the entrance channel to the CH 4 +OH hydrogen abstraction reaction. Rotationally resolved infrared spectra of the CH 4 -OH complexes have been obtained in the OH fundamental and overtone regions using an IR-UV (infrared-ultraviolet) double-resonance technique. Pure OH stretching bands have been identified at 3563.45(5) and 6961.98(4) cm-1 (origins), along with combination bands involving the simultaneous excitation of OH stretching and intermolecular bending motions. The infrared spectra exhibit extensive homogeneous broadening arising from the rapid decay of vibrationally activated CH 4 -OH complexes due to vibrational relaxation and/or reaction. Lifetimes of 38(5) and 25(3) ps for CH 4 -OH prepared with one and two quanta of OH excitation, respectively, have been extracted from the infrared spectra. The nascent distribution of the OH products from vibrational predissociation has been evaluated by ultraviolet probe laser-induced fluorescence measurements. The dominant inelastic decay channel involves the transfer of one quantum of OH stretch to the pentad of CH 4 vibrational states with energies near 3000 cm-1. The experimental findings are compared with full collision studies of vibrationally excited OH with CH 4 . In addition, ab initio electronic structure calculations have been carried out to elucidate the minimum energy configuration of the CH 4 -OH complex. The calculations predict a C 3v geometry with the hydrogen of OH pointing toward one of four equivalent faces of the CH 4 tetrahedron, consistent with the analysis of the experimental infrared spectra. (c) 2000 American Institute of Physics
Shalit, Andrey; Perakis, Fivos; Hamm, Peter
2014-04-01
We apply two-dimensional infrared spectroscopy to differentiate between the two polyamorphous forms of glassy water, low-density (LDA) and high-density (HDA) amorphous ices, that were obtained by slow vapor deposition at 80 and 11 K, respectively. Both the vibrational lifetime and the bandwidth of the 1-2 transition of the isolated OD stretch vibration of HDO in H2O exhibit characteristic differences when comparing hexagonal (Ih), LDA, and HDA ices, which we attribute to the different local structures - in particular the presence of interstitial waters in HDA ice - that cause different delocalization lengths of intermolecular phonon degrees of freedom. Moreover, temperature dependent measurements show that the vibrational lifetime closely follows the structural transition between HDA and LDA phases.
Dynamic Wetting Behavior of Vibrated Droplets on a Micropillared Surface
Directory of Open Access Journals (Sweden)
Zhi-hai Jia
2016-01-01
Full Text Available The dynamical wetting behavior has been observed under vertical vibration of a water droplet placed on a micropillared surface. The wetting transition takes place under the different processes. In compression process, the droplet is transited from Cassie state to Wenzel state. The droplet undergoes a Wenzel-Cassie wetting transition in restoring process and the droplet bounces off from the surface in bouncing process. Meanwhile, the wetting and dewetting models during vibration are proposed. The wetting transition is confirmed by the model calculation. This study has potential to be used to control the wetting state.
Advances in molecular vibrations and collision dynamics molecular clusters
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...
Dynamic stiffness of horizontally vibrating suction caissons
DEFF Research Database (Denmark)
Latini, Chiara; Zania, Varvara; Cisternino, Michele
2016-01-01
The promising potential for offshore wind market is on developing wind farms in deeper waters with bigger turbines. In deeper waters the design foundation configuration may consist of jacket structures supported by floating piles or by suction caissons. Taking the soil-structure interaction effects...... into consideration requires the prior estimation of the dynamic impedances of the foundation. Even though numerous studies exist for piles, only limited number of publications can be found for suction caissons subjected to dynamic loads. Therefore, the purpose of this study is to examine the dynamic response...... of this type of foundation using the finite element method (FEM) to account for the interaction with the soil. 3D numerical models for both the soil and the suction caisson are formulated in a frequency domain. The response of the soil surrounding the foundation is considered linear viscoelastic...
Effect of high pressure on the relaxation dynamics of glass-forming liquids
Energy Technology Data Exchange (ETDEWEB)
Paluch, M; Grzybowska, K; Grzybowski, A [Institute of Physics, Silesian University, ulica Uniwersytecka 4, 40-007 Katowice (Poland)
2007-05-23
A glass is usually formed by cooling a liquid at a rate sufficient to avoid crystallization. In the vicinity of the glass transition the structural relaxation time increases with lowering temperature in a non-Arrhenius fashion and the structural relaxation function reveals a non-Debye behaviour. However, liquid can be also vitrified by keeping it at a constant temperature and increasing the pressure. This pressure-induced transition to the glassy state is also accompanied by dramatic changes in the relaxation dynamics. Herein we discuss the behaviour of the structural relaxation times of glass-forming liquids and polymer melts under high pressure.
Effect of high pressure on the relaxation dynamics of glass-forming liquids
International Nuclear Information System (INIS)
Paluch, M; Grzybowska, K; Grzybowski, A
2007-01-01
A glass is usually formed by cooling a liquid at a rate sufficient to avoid crystallization. In the vicinity of the glass transition the structural relaxation time increases with lowering temperature in a non-Arrhenius fashion and the structural relaxation function reveals a non-Debye behaviour. However, liquid can be also vitrified by keeping it at a constant temperature and increasing the pressure. This pressure-induced transition to the glassy state is also accompanied by dramatic changes in the relaxation dynamics. Herein we discuss the behaviour of the structural relaxation times of glass-forming liquids and polymer melts under high pressure
Sensitivity of molecular vibrational dynamics to energy exchange rate constants
International Nuclear Information System (INIS)
Billing, G D; Coletti, C; Kurnosov, A K; Napartovich, A P
2003-01-01
The sensitivity of molecular vibrational population dynamics, governing the CO laser operated in fundamental and overtone transitions, to vibration-to-vibration rate constants is investigated. With this aim, three rate constant sets have been used, differing in their completeness (i.e. accounting for single-quantum exchange only, or for multi-quantum exchange with a limited number of rate constants obtained by semiclassical calculations, and, finally, with an exhaustive set of rate constants including asymmetric exchange processes, as well) and in the employed interaction potential. The most complete set among these three is introduced in this paper. An existing earlier kinetic model was updated to include the latter new data. Comparison of data produced by kinetic modelling with the above mentioned sets of rate constants shows that the vibrational distribution function, and, in particular, the CO overtone laser characteristics, are very sensitive to the choice of the model. The most complete model predicts slower evolution of the vibrational distribution, in qualitative agreement with experiments
Lunkenheimer, Peter
1997-01-01
Relaxations and fast dynamics of the plastic crystal cyclo-octanol investigated by broadband dielectric spectroscopy / R. Brand, P. Lunkenheimer, A. Loidl. - In: Physical review. B. 56. 1997. S. R5713-R5716
Space and time dynamical heterogeneity in glassy relaxation. The role of democratic clusters
International Nuclear Information System (INIS)
Appignanesi, G A; Rodriguez Fris, J A
2009-01-01
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 α 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 α 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)
Czech Academy of Sciences Publication Activity Database
Monni, R.; Auböck, G.; Kinschel, D.; Aziz-Lange, K. M.; Gray, H. B.; Vlček, Antonín; Chergui, M.
2017-01-01
Roč. 683, SEP 2017 (2017), s. 112-120 ISSN 0009-2614 R&D Projects: GA MŠk LD14129; GA ČR GA17-01137S Grant - others:COST(XE) CM1201 Institutional support: RVO:61388955 Keywords : vibrational energy * electronic energy * diplatinum complexes Subject RIV: CG - Electrochemistry OBOR OECD: Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis) Impact factor: 1.815, year: 2016
Revealing the Link between Structural Relaxation and Dynamic Heterogeneity in Glass-Forming Liquids.
Wang, Lijin; Xu, Ning; Wang, W H; Guan, Pengfei
2018-03-23
Despite the use of glasses for thousands of years, the nature of the glass transition is still mysterious. On approaching the glass transition, the growth of dynamic heterogeneity has long been thought to play a key role in explaining the abrupt slowdown of structural relaxation. However, it still remains elusive whether there is an underlying link between structural relaxation and dynamic heterogeneity. Here, we unravel the link by introducing a characteristic time scale hiding behind an identical dynamic heterogeneity for various model glass-forming liquids. We find that the time scale corresponds to the kinetic fragility of liquids. Moreover, it leads to scaling collapse of both the structural relaxation time and dynamic heterogeneity for all liquids studied, together with a characteristic temperature associated with the same dynamic heterogeneity. Our findings imply that studying the glass transition from the viewpoint of dynamic heterogeneity is more informative than expected.
Revealing the Link between Structural Relaxation and Dynamic Heterogeneity in Glass-Forming Liquids
Wang, Lijin; Xu, Ning; Wang, W. H.; Guan, Pengfei
2018-03-01
Despite the use of glasses for thousands of years, the nature of the glass transition is still mysterious. On approaching the glass transition, the growth of dynamic heterogeneity has long been thought to play a key role in explaining the abrupt slowdown of structural relaxation. However, it still remains elusive whether there is an underlying link between structural relaxation and dynamic heterogeneity. Here, we unravel the link by introducing a characteristic time scale hiding behind an identical dynamic heterogeneity for various model glass-forming liquids. We find that the time scale corresponds to the kinetic fragility of liquids. Moreover, it leads to scaling collapse of both the structural relaxation time and dynamic heterogeneity for all liquids studied, together with a characteristic temperature associated with the same dynamic heterogeneity. Our findings imply that studying the glass transition from the viewpoint of dynamic heterogeneity is more informative than expected.
Vibrational dynamics of thiocyanate and selenocyanate bound to horse heart myoglobin
Energy Technology Data Exchange (ETDEWEB)
Maj, Michał; Oh, Younjun; Park, Kwanghee; Lee, Jooyong; Cho, Minhaeng, E-mail: mcho@korea.ac.kr [Department of Chemistry, Korea University, Seoul 136-713 (Korea, Republic of); Kwak, Kyung-Won [Department of Chemistry, Chung-Ang University, Seoul 156-756, SouthKorea (Korea, Republic of)
2014-06-21
The structure and vibrational dynamics of SCN- and SeCN-bound myoglobin have been investigated using polarization-controlled IR pump-probe measurements and quantum chemistry calculations. The complexes are found to be in low and high spin states, with the dominant contribution from the latter. In addition, the Mb:SCN high spin complex exhibits a doublet feature in the thiocyanate stretch IR absorption spectra, indicating two distinct molecular conformations around the heme pocket. The binding mode of the high spin complexes was assigned to occur through the nitrogen atom, contrary to the binding through the sulfur atom that was observed in myoglobin derived from Aplysia Limacina. The vibrational energy relaxation process has been found to occur substantially faster than those of free SCN{sup −} and SeCN{sup −} ions and neutral SCN- and SeCN-derivatized molecules reported previously. This supports the N-bound configurations of MbNCS and MbNCSe, because S- and Se-bound configurations are expected to have significantly long lifetimes due to the insulation effect by heavy bridge atom like S and Se in such IR probes. Nonetheless, even though their lifetimes are much shorter than those of corresponding free ions in water, the vibrational lifetimes determined for MbNCS and MbNCSe are still fairly long compared to those of azide and cyanide myoglobin systems studied before. Thus, thiocyanate and selenocyanate can be good local probes of local electrostatic environment in the heme pocket. The globin dependence on binding mode and vibrational dynamics is also discussed.
Directory of Open Access Journals (Sweden)
Takashi Arima
2018-04-01
Full Text Available After summarizing the present status of Rational Extended Thermodynamics (RET of gases, which is an endeavor to generalize the Navier–Stokes and Fourier (NSF theory of viscous heat-conducting fluids, we develop the molecular RET theory of rarefied polyatomic gases with 15 independent fields. The theory is justified, at mesoscopic level, by a generalized Boltzmann equation in which the distribution function depends on two internal variables that take into account the energy exchange among the different molecular modes of a gas, that is, translational, rotational, and vibrational modes. By adopting the generalized Bhatnagar, Gross and Krook (BGK-type collision term, we derive explicitly the closed system of field equations with the use of the Maximum Entropy Principle (MEP. The NSF theory is derived from the RET theory as a limiting case of small relaxation times via the Maxwellian iteration. The relaxation times introduced in the theory are shown to be related to the shear and bulk viscosities and heat conductivity.
Monitoring Bridge Dynamic Deformation in Vibration by Digital Photography
Yu, Chengxin; Zhang, Guojian; Liu, Xiaodong; Fan, Li; Hai, Hua
2018-01-01
This study adopts digital photography to monitor bridge dynamic deformation in vibration. Digital photography in this study is based on PST-TBPM (photographing scale transformation-time baseline parallax method). Firstly, we monitor the bridge in static as a zero image. Then, we continuously monitor the bridge in vibration as the successive images. Based on the reference points on each image, PST-TBPM is used to calculate the images to obtain the dynamic deformation values of these deformation points. Results show that the average measurement accuracies are 0.685 pixels (0.51mm) and 0.635 pixels (0.47mm) in X and Z direction, respectively. The maximal deformations in X and Z direction of the bridge are 4.53 pixels and 5.21 pixels, respectively. PST-TBPM is valid in solving the problem that the photographing direction is not perpendicular to the bridge. Digital photography in this study can be used to assess bridge health through monitoring the dynamic deformation of a bridge in vibration. The deformation trend curves also can warn the possible dangers over time.
Dynamic Characteristics of Buildings from Signal Processing of Ambient Vibration
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.
Prediction of dynamic loads and induced vibrations in stall
Energy Technology Data Exchange (ETDEWEB)
Thirstrup Petersen, J.; Aagaard Madsen, H. [Risoe National Lab. (Denmark); Bjoerck, A. [Aeronautical Research Inst. of Sweden (Sweden); Enevoldsen, P. [Bonus Energy A/S (Denmark); Oeye, S. [The Technical Univ. of Denmark (Denmark); Ganander, H. [Teknikgruppen AB (Sweden); Winkelaar, D. [Netherlands Energy Research Foundation (Netherlands)
1998-05-01
Results from research in an EC Joule-III project and from national projects are presented. The objectives are improvement of design methods for stall regulated wind turbines with emphasis on stall induced vibrations and dynamic stall. The primary concern is limitation of the edgewise vibrations in the fundamental blade natural mode shape, which have caused trouble on modern wind turbines of approximate size 500 kW nominal power and 40 m rotor diameter. A theoretical study of quasi-steady aerodynamics confirms that the vibrations are driven basically by energy supplied from the aerodynamic forces during stalled operation. This energy exchange is equivalent to negative aerodynamic damping. The theoretical approach identifies the main parameters controlling the phenomenon. These parameters describe the steady and the dynamic airfoil characteristics, the overall aerodynamic layout of the blade, e.g. chord length and twist, the structural properties of the blade, e.g. structural damping and properties controlling the resulting vibration direction. Furthermore, full aeroelastic calculations and comparison with measurements show that the properties of the supporting structure, i.e. the main shaft, the nacelle and the tower, are important, as the global vibration of the rotor on its support may exchange energy with the blade vibration, when the blade natural frequency is close to one of the frequencies of the coupled rotor tilt-yaw mode shapes, usually denoted the global rotor whirl frequencies. It is confirmed that the influence of changing the primary design parameters can be determined by use of qualified aeroelastic calculations. Presented design guidelines therefore build on both the simple quasi-steady models, which can be used for the preliminary choice of the design variables mentioned above, and on full aeroelastic calculations. The aeroelastic calculations refine the design basis and should be used for choosing the final design variables and for final
Glass transition and relaxation dynamics of propylene glycol-water solutions confined in clay
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
Trajectory study of supercollision relaxation in highly vibrationally excited pyrazine and CO2.
Li, Ziman; Sansom, Rebecca; Bonella, Sara; Coker, David F; Mullin, Amy S
2005-09-01
Classical trajectory calculations were performed to simulate state-resolved energy transfer experiments of highly vibrationally excited pyrazine (E(vib) = 37,900 cm(-1)) and CO(2), which were conducted using a high-resolution transient infrared absorption spectrometer. The goal here is to use classical trajectories to simulate the supercollision energy transfer pathway wherein large amounts of energy are transferred in single collisions in order to compare with experimental results. In the trajectory calculations, Newton's laws of motion are used for the molecular motion, isolated molecules are treated as collections of harmonic oscillators, and intermolecular potentials are formed by pairwise Lennard-Jones potentials. The calculations qualitatively reproduce the observed energy partitioning in the scattered CO(2) molecules and show that the relative partitioning between bath rotation and translation is dependent on the moment of inertia of the bath molecule. The simulations show that the low-frequency modes of the vibrationally excited pyrazine contribute most to the strong collisions. The majority of collisions lead to small DeltaE values and primarily involve single encounters between the energy donor and acceptor. The large DeltaE exchanges result from both single impulsive encounters and chattering collisions that involve multiple encounters.
Coherence and relaxation in energy transfer processes in condensed phases
International Nuclear Information System (INIS)
Shelby, R.M.
1978-03-01
Investigations of electronic triplet and vibrational energy transfer dynamics and relaxation processes are presented. Emphasis is placed on understanding the role of coherence and interactions which tend to destroy the coherence. In the case of triplet excitons at low temperatures, the importance of coherence in energy migration can be established, and the average coherence parameters can be experimentally determined. In the case of vibrational excitations, both picosecond spectroscopic studies of vibrational relaxation and spontaneous Raman spectroscopy are used to characterize the dynamics and give increased insight into the nature of the mechanisms responsible for vibrational dephasing. The design and operation of the picosecond apparatus used in these experiments is also described
Segmental dynamics in polymer melts by relaxation techniques and quasielastic neutron scattering
Colmenero, J.
1993-01-01
The dynamics of the segmental α-relaxation in three different polymeric systems, poly(vinyl methy ether) (PVME), poly(vinyl chloride) (PVC) and poly(bisphenol A, 2-hydroxypropylether) (PH) has been studied by means of relaxation techniques and quasielastic neutron scattering (backscattering spectrometers IN10 and IN13 at the ILL-Grenoble). By using these techniques we have covered a wide timescale ranging from mesoscopic to macroscopic times (10-10-101s). For analyzing the experimental data we have developed a phenomenological procedure in the frequency domain based on the Havriliak-Negami relaxation function which in fact implies a Kohlrausch-Williams-Watts relaxation function in the time domain. The results obtained indicate that the dynamics of the α-relaxation in a wide timescale shows a clear non-Debye behaviour. The shape of the relaxation function is found to be similar for the different techniques used and independent of temperature and momentum transfer (Q). Moreover the characteristic relaxation times deduced from the fitting of the experimental data can also be described using only one Vogel-Fulcher functional form. Besides we found that the Q-dependence of the relaxation times obtained by QENS is given by a power law, τ(Q) propto Q-n (n > 2) n being dependent on the system, and that the Q-behaviour and the non-Debye behaviour are directly correlated. We discuss this correlation taking into account several data of the dynamics of the α-relaxation previously reported in the literature. We also outline a possible scenario for explaining this empirical correlation.
A nuclear magnetic relaxation study of hydrogen exchange and water dynamics in aqueous systems
International Nuclear Information System (INIS)
Lankhorst, D.
1983-01-01
In this thesis exchange of water protons in solutions of some weak electrolytes and polyelectrolytes is studied. Also the dynamical behaviour of water molecules in pure water is investigated. For these purposes nuclear magnetic resonance relaxation measurements, in solutions of oxygen-17 enriched water, are interpreted. The exchange rate of the water protons is derived from the contribution of 1 H- 17 O scalar coupling to the proton transverse relaxation rate. This rate is measured by the Carr-Purcell technique. (Auth.)
The effect of host relaxation and dynamics on guest molecule dynamics in H2/tetrahydrofuranhydrate.
Peterson, Vanessa K; Shoko, Elvis; Kearley, Gordon J
2011-01-01
We use ab initio molecular dynamics simulations to obtain classically the effects of H2O cage motions on the potential-energy surface (PES) of encapsulated H2 in the H2/tetrahydrofuran-hydrate system. The significant differences between the PES for the H2 in rigid and flexible cages that we find will influence calculation of the quantum dynamics of the H2. Part of these differences arises from the relaxation of the H2O cage around the classical H2, with a second part arising from the coupling of both translational and rotational motions of H2 with the H20 cage. We find that isotopic substitution of 2H for 1H of the H2O cage affects the coupling, which has implications for experiments that require the use of 2H2O, including inelastic neutron scattering that uses 2H2O cages in order to focus on the H2 guest dynamics. Overall, this work emphasizes the importance of taking into account cage dynamics in any approach used to understand the dynamics of H2 guests in porous framework materials.
Flux ropes and 3D dynamics in the relaxation scaling experiment
International Nuclear Information System (INIS)
Intrator, T P; Feng, Y; Weber, T E; Swan, H O; Sun, X; Dorf, L; Sears, J A
2013-01-01
Flux ropes form basic building blocks for magnetic dynamics in many plasmas, are macroscopic analogues of magnetic field lines, and are irreducibly three dimensional (3D). We have used the relaxation scaling experiment (RSX) to study flux ropes, and have found many new features involving 3D dynamics, kink instability driven reconnection, nonlinearly stable but kinking flux ropes, and large flows. (paper)
Konuma, Tsuyoshi; Harada, Erisa; Sugase, Kenji
2015-12-01
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.
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.
Directory of Open Access Journals (Sweden)
Xu Liu
2015-01-01
Full Text Available Unsteady aerodynamic system modeling is widely used to solve the dynamic stability problems encountering aircraft design. In this paper, single degree-of-freedom (SDF vibration model and forced simple harmonic motion (SHM model for dynamic derivative prediction are developed on the basis of modified Etkin model. In the light of the characteristics of SDF time domain solution, the free vibration identification methods for dynamic stability parameters are extended and applied to the time domain numerical simulation of blunted cone calibration model examples. The dynamic stability parameters by numerical identification are no more than 0.15% deviated from those by experimental simulation, confirming the correctness of SDF vibration model. The acceleration derivatives, rotary derivatives, and combination derivatives of Army-Navy Spinner Rocket are numerically identified by using unsteady N-S equation and solving different SHV patterns. Comparison with the experimental result of Army Ballistic Research Laboratories confirmed the correctness of the SHV model and dynamic derivative identification. The calculation result of forced SHM is better than that by the slender body theory of engineering approximation. SDF vibration model and SHM model for dynamic stability parameters provide a solution to the dynamic stability problem encountering aircraft design.
Temperature Dependence of Logarithmic-like Relaxational Dynamics of Hydrated tRNA.
Chu, Xiang-Qiang; Mamontov, Eugene; O'Neill, Hugh; Zhang, Qiu
2013-03-21
The dynamics of RNA within the β-relaxation region of 10 ps to 1 ns is crucial to its biological function. Because of its simpler chemical building blocks and the lack of the side methyl groups, faster relaxational dynamics of RNA compared to proteins can be expected. However, the situation is actually opposite. In this work, the relaxational dynamics of tRNA is measured by quasielastic neutron scattering and analyzed using the mode coupling theory, originally developed for glass-forming liquids. Our results reveal that the dynamics of tRNA follows a log-decay within the β-relaxation region, which is an important trait demonstrated by the dynamics of proteins. The dynamics of hydrated tRNA and lysozyme compared in the time domain further demonstrate that the slower dynamics of tRNA relative to proteins originates from the difference in the folded states of tRNA and proteins, as well as the influence of their hydration water.
International Nuclear Information System (INIS)
Vasudevan, Rama K.; Zhang, Shujun; Okatan, Mahmut Baris; Jesse, Stephen; Kalinin, Sergei V.; Bassiri-Gharb, Nazanin
2015-01-01
Compositional and charge disorder in ferroelectric relaxors lies at the heart of the unusual properties of these systems, such as aging and non-ergodicity, polarization rotations, and a host of temperature and field-driven phase transitions. However, much information about the field-dynamics of the polarization in the prototypical ferroelectric relaxor (1-x)Pb(Mg 1/3 Nb 2/3 )O 3-x PbTiO 3 (PMN-xPT) remains unprobed at the mesoscopic level. We use a piezoresponse force microscopy-based dynamic multimodal relaxation spectroscopy technique, enabling the study of ferroelectric switching and polarization relaxation at mesoscopic length scales, and carry out measurements on a PMN-0.28PT sample with minimal polishing. Results indicate that beyond a threshold DC bias the average relaxation increases as the system attempts to relax to the previous state. Phenomenological fitting reveals the presence of mesoscale heterogeneity in relaxation amplitudes and clearly suggests the presence of two distinct amplitudes. Independent component analysis reveals the presence of a disorder component of the relaxation, which is found to be strongly anti-correlated with the maximum piezoresponse at that location, suggesting smaller disorder effects where the polarization reversal is large and vice versa. The disorder in the relaxation amplitudes is postulated to arise from rhombohedral and field-induced tetragonal phase in the crystal, with each phase associated with its own relaxation amplitude. As a result, these studies highlight the crucial importance of the mixture of ferroelectric phases in the compositions in proximity of the morphotropic phase boundary in governing the local response and further highlight the ability of PFM voltage and time spectroscopies, in conjunction with big-data multivariate analyses, to locally map disorder and correlate it with parameters governing the dynamic behavior
Nonlinear dynamics and control of a vibrating rectangular plate
Shebalin, J. V.
1983-01-01
The von Karman equations of nonlinear elasticity are solved for the case of a vibrating rectangular plate by meams of a Fourier spectral transform method. The amplification of a particular Fourier mode by nonlinear transfer of energy is demonstrated for this conservative system. The multi-mode system is reduced to a minimal (two mode) system, retaining the qualitative features of the multi-mode system. The effect of a modal control law on the dynamics of this minimal nonlinear elastic system is examined.
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.
On the mechanical vibrator-earth contact geometry and its dynamics
Noorlandt, R.P.; Drijkoningen, G.G.
2016-01-01
The geometry of the contact between a vibrator and the earth underneath influences the dynamics of the vibrator. Although a vibrator might appear to be well-coupled with the earth on a macroscale, perfect coupling certainly does not occur on the microscale. With the aid of contact mechanical
Elkins, Madeline H.; Williams, Holly L.; Neumark, Daniel M.
2016-05-01
The excited state relaxation dynamics of the solvated electron in H2O and D2O are investigated using time-resolved photoelectron spectroscopy in a liquid microjet. The data show that the initial excited state decays on a time scale of 75 ± 12 fs in H2O and 102 ± 8 fs in D2O, followed by slower relaxation on time scales of 400 ± 70 fs and 390 ± 70 fs that are isotopically invariant within the precision of our measurements. Based on the time evolution of the transient signals, the faster and slower time constants are assigned to p → s internal conversion (IC) of the hydrated electron and relaxation on the ground electronic state, respectively. This assignment is consistent with the non-adiabatic mechanism for relaxation of the hydrated electron and yields an isotope effect of 1.4 ± 0.2 for IC of the hydrated electron.
Markov state modeling and dynamical coarse-graining via discrete relaxation path sampling.
Fačkovec, B; Vanden-Eijnden, E; Wales, D J
2015-07-28
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.
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......The presence of a metal nanoparticle (MNP) near a quantum dipole emitter, when a localized surface plasmon mode is excited via the resonant coupling with an excited quantum dipole, dramatically changes the relaxation dynamics: an exponential decay changes to step-like behavior. The main physical...
International Nuclear Information System (INIS)
Micotti, E.; Lascialfari, A.; Rigamonti, A.; Aldrovandi, S.; Caneschi, A.; Gatteschi, D.; Bogani, L.
2004-01-01
The spin dynamics in the helical chain Co(hfac) 2 NITPhOMe has been investigated by 1 H NMR and μSR relaxation. In the temperature range 15< T<60 K, the results are consistent with the relaxation of the homogeneous magnetization. For T≤15 K, NMR and μSR evidence a second spin relaxation mechanism, undetected by the magnetization measurements. From the analysis of these data, insights on this novel relaxation process are derived
Micotti, E.; Lascialfari, A.; Rigamonti, A.; Aldrovandi, S.; Caneschi, A.; Gatteschi, D.; Bogani, L.
2004-05-01
The spin dynamics in the helical chain Co(hfac) 2NITPhOMe has been investigated by 1H NMR and μSR relaxation. In the temperature range 15
Flow vibrations and dynamic instability of heat exchanger tube bundles
International Nuclear Information System (INIS)
Granger, S.; Langre, E. de
1995-01-01
This paper presents a review of external-flow-induced vibration of heat exchanger tube bundles. Attention is focused on a dynamic instability, known as ''fluidelastic instability'', which can develop when flow is transverse to the tube axis. The main physical models proposed in the literature are successively reviewed in a critical way. As a consequence, some concepts are clarified, some a priori plausible misinterpretations are rejected and finally, certain basic mechanisms, induced by the flow-structure interaction and responsible for the ultimate onset of fluidelastic instability, are elucidated. Design tools and methods for predictive analysis of industrial cases are then presented. The usual design tool is the ''stability map'', i.e. an empirical correlation which must be interpreted in a conservative way. Of course, when using this approach, the designer must also consider reasonable safety margins. In the area of predictive analysis, the ''unsteady semi-analytical models'' seem to be a promising and efficient methodology. A modern implementation of these ideas mix an original experimental approach for taking fluid dynamic forces into account, together with non-classical numerical methods of mechanical vibration. (authors). 20 refs., 9 figs
Fluorescence relaxation spectroscopy : light on dynamical structures of flavoproteins
Burten - Bastiaens, P.I.H.
1992-01-01
Refinements in technique and data analysis have opened new avenues for a detailed interpretation of protein fluorescence. What is more, by combining new insights in protein structure and dynamics with improved knowledge of photophysics of biological chromophores, the coupling between
Energy Technology Data Exchange (ETDEWEB)
Glowacki, David R., E-mail: drglowacki@gmail.com [School of Chemistry, University of Bristol, Bristol BS8 1TS (United Kingdom); Department of Computer Science, University of Bristol, Bristol BS8 1UB (United Kingdom); PULSE Institute and Department of Chemistry, Stanford University, Stanford, California 94305 (United States); SLAC National Accelerator Laboratory, Menlo Park, California 94025 (United States); Orr-Ewing, Andrew J. [School of Chemistry, University of Bristol, Bristol BS8 1TS (United Kingdom); Harvey, Jeremy N. [Department of Chemistry, KU Leuven, Celestijnenlaan 200F, B-3001 Heverlee (Belgium)
2015-07-28
We describe a parallelized linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM and TINKER. Forces are obtained using the Hellmann-Feynman relationship, giving continuous gradients, and good energy conservation. Utilizing multi-dimensional Gaussian coupling elements fit to explicitly correlated coupled cluster theory, we built a 64-state MS-EVB model designed to study the F + CD{sub 3}CN → DF + CD{sub 2}CN reaction in CD{sub 3}CN solvent (recently reported in Dunning et al. [Science 347(6221), 530 (2015)]). This approach allows us to build a reactive potential energy surface whose balanced accuracy and efficiency considerably surpass what we could achieve otherwise. We ran molecular dynamics simulations to examine a range of observables which follow in the wake of the reactive event: energy deposition in the nascent reaction products, vibrational relaxation rates of excited DF in CD{sub 3}CN solvent, equilibrium power spectra of DF in CD{sub 3}CN, and time dependent spectral shifts associated with relaxation of the nascent DF. Many of our results are in good agreement with time-resolved experimental observations, providing evidence for the accuracy of our MS-EVB framework in treating both the solute and solute/solvent interactions. The simulations provide additional insight into the dynamics at sub-picosecond time scales that are difficult to resolve experimentally. In particular, the simulations show that (immediately following deuterium abstraction) the nascent DF finds itself in a non-equilibrium regime in two different respects: (1) it is highly vibrationally excited, with ∼23 kcal mol{sup −1} localized in the stretch and (2) its post-reaction solvation environment, in which it is not yet hydrogen-bonded to CD{sub 3}CN solvent molecules, is intermediate between the non-interacting gas-phase limit and the solution-phase equilibrium limit. Vibrational
Glowacki, David R; Orr-Ewing, Andrew J; Harvey, Jeremy N
2015-07-28
We describe a parallelized linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM and TINKER. Forces are obtained using the Hellmann-Feynman relationship, giving continuous gradients, and good energy conservation. Utilizing multi-dimensional Gaussian coupling elements fit to explicitly correlated coupled cluster theory, we built a 64-state MS-EVB model designed to study the F + CD3CN → DF + CD2CN reaction in CD3CN solvent (recently reported in Dunning et al. [Science 347(6221), 530 (2015)]). This approach allows us to build a reactive potential energy surface whose balanced accuracy and efficiency considerably surpass what we could achieve otherwise. We ran molecular dynamics simulations to examine a range of observables which follow in the wake of the reactive event: energy deposition in the nascent reaction products, vibrational relaxation rates of excited DF in CD3CN solvent, equilibrium power spectra of DF in CD3CN, and time dependent spectral shifts associated with relaxation of the nascent DF. Many of our results are in good agreement with time-resolved experimental observations, providing evidence for the accuracy of our MS-EVB framework in treating both the solute and solute/solvent interactions. The simulations provide additional insight into the dynamics at sub-picosecond time scales that are difficult to resolve experimentally. In particular, the simulations show that (immediately following deuterium abstraction) the nascent DF finds itself in a non-equilibrium regime in two different respects: (1) it is highly vibrationally excited, with ∼23 kcal mol(-1) localized in the stretch and (2) its post-reaction solvation environment, in which it is not yet hydrogen-bonded to CD3CN solvent molecules, is intermediate between the non-interacting gas-phase limit and the solution-phase equilibrium limit. Vibrational relaxation of the nascent DF results in a spectral
Traaseth, Nathaniel J; Chao, Fa-An; Masterson, Larry R; Mangia, Silvia; Garwood, Michael; Michaeli, Shalom; Seelig, Burckhard; Veglia, Gianluigi
2012-06-01
NMR relaxation methods probe biomolecular motions over a wide range of timescales. In particular, the rotating frame spin-lock R(1ρ) and Carr-Purcell-Meiboom-Gill (CPMG) R(2) experiments are commonly used to characterize μs to ms dynamics, which play a critical role in enzyme folding and catalysis. In an effort to complement these approaches, we introduced the Heteronuclear Adiabatic Relaxation Dispersion (HARD) method, where dispersion in rotating frame relaxation rate constants (longitudinal R(1ρ) and transverse R(2ρ)) is created by modulating the shape and duration of adiabatic full passage (AFP) pulses. Previously, we showed the ability of the HARD method to detect chemical exchange dynamics in the fast exchange regime (k(ex)∼10(4)-10(5) s(-1)). In this article, we show the sensitivity of the HARD method to slower exchange processes by measuring R(1ρ) and R(2ρ) relaxation rates for two soluble proteins (ubiquitin and 10C RNA ligase). One advantage of the HARD method is its nominal dependence on the applied radio frequency field, which can be leveraged to modulate the dispersion in the relaxation rate constants. In addition, we also include product operator simulations to define the dynamic range of adiabatic R(1ρ) and R(2ρ) that is valid under all exchange regimes. We conclude from both experimental observations and simulations that this method is complementary to CPMG-based and rotating frame spin-lock R(1ρ) experiments to probe conformational exchange dynamics for biomolecules. Finally, this approach is germane to several NMR-active nuclei, where relaxation rates are frequency-offset independent. Copyright © 2012 Elsevier Inc. All rights reserved.
The dynamic relaxation method in the structural analysis of concrete pressure vessels
International Nuclear Information System (INIS)
Davidson, I.; Assis Bastos, M.R. de; Camargo, P.B. de.
1977-01-01
The dynamic relaxation method, applied to 3 dimensional concrete structures, especially pressure vessels, is demonstrated. It utilizes the finite difference method and allows the growth of cracks to be followed up to the point of vessel rupture. A FORTRAN IV program is developed, which can also be utilized, with the necessary modifications, for other structure calculations [pt
Carrier relaxation dynamics in InAs/InGaAlAs quantum dashes
Ryasnyanskiy, A.I.; Biaggio, I.; Djie, Hery Susanto; Ooi, Boon S.; Tan, C.L.
2011-01-01
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.
Carrier relaxation dynamics in InAs/InGaAlAs quantum dashes
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.
Dynamics of Exciton Relaxation in LH2 Antenna Probed by Multipulse Nonlinear Spectroscopy
Novoderezhkin, V.I.; Cohen Stuart, T.A.; van Grondelle, R.
2011-01-01
We explain the relaxation dynamics in the LH2-B850 antenna as revealed by multipulse pump - dump - probe spectroscopy (Th. A. Cohen StuartM. VengrisV. I. NovoderezhkinR. J. CogdellC. N. HunterR. van Grondelle, submitted). The theory of pump - dump - probe response is evaluated using the doorway -
Dynamics of merging: post-merger mixing and relaxation of an Illustris galaxy
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.
Nonlinear quantum dynamics in diatomic molecules: Vibration, rotation and spin
International Nuclear Information System (INIS)
Yang, Ciann-Dong; Weng, Hung-Jen
2012-01-01
Highlights: ► This paper reveals the internal nonlinear dynamics embedded in a molecular quantum state. ► Analyze quantum molecular dynamics in a deterministic way, while preserving the consistency with probability interpretation. ► Molecular vibration–rotation interaction and spin–orbital coupling are considered simultaneously. ► Spin is just the remnant angular motion when orbital angular momentum is zero. ► Spin is the “zero dynamics” of nonlinear quantum dynamics. - Abstract: For a given molecular wavefunction Ψ, the probability density function Ψ ∗ Ψ is not the only information that can be extracted from Ψ. We point out in this paper that nonlinear quantum dynamics of a diatomic molecule, completely consistent with the probability prediction of quantum mechanics, does exist and can be derived from the quantum Hamilton equations of motion determined by Ψ. It can be said that the probability density function Ψ ∗ Ψ is an external representation of the quantum state Ψ, while the related Hamilton dynamics is an internal representation of Ψ, which reveals the internal mechanism underlying the externally observed random events. The proposed internal representation of Ψ establishes a bridge between nonlinear dynamics and quantum mechanics, which allows the methods and tools already developed by the former to be applied to the latter. Based on the quantum Hamilton equations of motion derived from Ψ, vibration, rotation and spin motions of a diatomic molecule and the interactions between them can be analyzed simultaneously. The resulting dynamic analysis of molecular motion is compared with the conventional probability analysis and the consistency between them is demonstrated.
Hierarchical relaxation dynamics in a tilted two-band Bose-Hubbard model
Cosme, Jayson G.
2018-04-01
We numerically examine slow and hierarchical relaxation dynamics of interacting bosons described by a tilted two-band Bose-Hubbard model. The system is found to exhibit signatures of quantum chaos within the spectrum and the validity of the eigenstate thermalization hypothesis for relevant physical observables is demonstrated for certain parameter regimes. Using the truncated Wigner representation in the semiclassical limit of the system, dynamics of relevant observables reveal hierarchical relaxation and the appearance of prethermalized states is studied from the perspective of statistics of the underlying mean-field trajectories. The observed prethermalization scenario can be attributed to different stages of glassy dynamics in the mode-time configuration space due to dynamical phase transition between ergodic and nonergodic trajectories.
Relaxation Estimation of RMSD in Molecular Dynamics Immunosimulations
Directory of Open Access Journals (Sweden)
Wolfgang Schreiner
2012-01-01
Full Text Available Molecular dynamics simulations have to be sufficiently long to draw reliable conclusions. However, no method exists to prove that a simulation has converged. We suggest the method of “lagged RMSD-analysis” as a tool to judge if an MD simulation has not yet run long enough. The analysis is based on RMSD values between pairs of configurations separated by variable time intervals Δt. Unless RMSD(Δt has reached a stationary shape, the simulation has not yet converged.
Dynamic range of atomically thin vibrating nanomechanical resonators
International Nuclear Information System (INIS)
Wang, Zenghui; Feng, Philip X.-L.
2014-01-01
Atomically thin two-dimensional (2D) crystals offer attractive properties for making resonant nanoelectromechanical systems (NEMS) operating at high frequencies. While the fundamental limits of linear operation in such systems are important, currently there is very little quantitative knowledge of the linear dynamic range (DR) and onset of nonlinearity in these devices, which are different than in conventional 1D NEMS such as nanotubes and nanowires. Here, we present theoretical analysis and quantitative models that can be directly used to predict the DR of vibrating 2D circular drumhead NEMS resonators. We show that DR has a strong dependence ∝10log(E Y 3/2 ρ 3D -1/2 rtε 5/2 ) on device parameters, in which strain ε plays a particularly important role in these 2D systems, dominating over dimensions (radius r, thickness t). This study formulizes the effects from device physical parameters upon DR and sheds light on device design rules toward achieving high DR in 2D NEMS vibrating at radio and microwave frequencies
Dynamics of relaxation to a stationary state for interacting molecular motors
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.
The Influence of the Relaxation Time on the Dynamic Hysteresis in Perovskite Solar Cells
Directory of Open Access Journals (Sweden)
Palici Alexandra
2018-01-01
Full Text Available We investigate the dynamic behavior of perovskite solar cells by focusing on the relaxation time τ, which corresponds to the slow de-polarization process from an initial bias pre-poled state. The dynamic electrical model (DEM is employed for simulating the J-V characteristics for different bias scan rates and pre-poling conditions. Depending on the sign of the initial polarization normal or inverted hysteresis may be induced. For fixed pre-poling conditions, the relaxation time, in relation to the bias scan rate, governs the magnitude of the dynamic hysteresis. In the limit of large τ the hysteretic effects are vanishing for the typical range of bias scan rates considered, while for very small τ the hysteresis is significant only when it is comparable with the measurement time interval.
Exploring the dynamics about the glass transition by muon spin relaxation and muon spin rotation
International Nuclear Information System (INIS)
Bermejo, F J; Bustinduy, I; Cox, S F J; Lord, J S; Cabrillo, C; Gonzalez, M A
2006-01-01
The capability of muon spin rotation and muon spin relaxation to explore dynamics in the vicinity of the glass transition is illustrated by results pertaining to three materials exhibiting two different glass-forming abilities. Measurements under transverse magnetic fields enable us to monitor the dynamics of muonium-labelled closed-shell molecules within the microsecond range. The results display the onset of stochastic molecular motions taking place upon crossing from below the glass-transition temperature. In turn, the molecular dynamics of radicals formed by addition of atomic muonium to unsaturated organic molecules can also be explored up to far shorter times by means of relaxation measurements under longitudinal fields. The technique is then shown to be capable of singling out stochastic reorientational motions from others, which usually are strongly coupled to them and usually dominate the material response when measured using higher-frequency probes such as neutron and light scattering
Stress relaxation in vanadium under shock and shockless dynamic compression
International Nuclear Information System (INIS)
Kanel, G. I.; Razorenov, S. V.; Garkushin, G. V.; Savinykh, A. S.; Zaretsky, E. B.
2015-01-01
Evolutions of elastic-plastic waves have been recorded in three series of plate impact experiments with annealed vanadium samples under conditions of shockless and combined ramp and shock dynamic compression. The shaping of incident wave profiles was realized using intermediate base plates made of different silicate glasses through which the compression waves were entered into the samples. Measurements of the free surface velocity histories revealed an apparent growth of the Hugoniot elastic limit with decreasing average rate of compression. The growth was explained by “freezing” of the elastic precursor decay in the area of interaction of the incident and reflected waves. A set of obtained data show that the current value of the Hugoniot elastic limit and plastic strain rate is rather associated with the rate of the elastic precursor decay than with the local rate of compression. The study has revealed the contributions of dislocation multiplications in elastic waves. It has been shown that independently of the compression history the material arrives at the minimum point between the elastic and plastic waves with the same density of mobile dislocations
Non-equilibrium relaxation and near-arrest dynamics in colloidal suspensions
International Nuclear Information System (INIS)
Medina-Noyola, M; RamIrez-Gonzalez, Pedro
2009-01-01
In this work we propose a theory to describe the irreversible diffusive relaxation of the local concentration of a colloidal dispersion that proceeds toward its stable thermodynamic equilibrium state, but which may in the process be trapped in metastable or dynamically arrested states. The central assumption of this theory is that the irreversible relaxation of the macroscopically observed mean value n-bar(r,t) of the local concentration of colloidal particles is described by a diffusion equation involving a local mobility b*(r,t) that depends not only on the mean value n-bar(r,t) but also on the covariance σ(r,r';t)≡δn(r,t)δn(r',t)-bar of the fluctuations δn(r,t)≡n(r,t)-n-bar(r,t). This diffusion equation must hence be solved simultaneously with the relaxation equation for the covariance σ(r,r';t), and here we also derive the corresponding relaxation equation. The dependence of the local mobility b*(r,t) on the mean value and the covariance is determined by a self-consistent set of equations involving now the spatially and temporally non-local time-dependent correlation functions, which in a uniform system in equilibrium reduces to the self-consistent generalized Langevin equation (SCGLE) theory of colloid dynamics. The resulting general theory considers the possibility that these relaxation processes occur under the influence of external fields, such as gravitational forces acting in the process of sedimentation. In this paper, however, we describe a simpler application, in which the system remains spatially uniform during the irreversible relaxation process, and discuss the general features of the glass transition scenario predicted by this non-equilibrium theory.
Complex dynamics of memristive circuits: Analytical results and universal slow relaxation
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.
Dynamical relaxation of the CP phases in next-to-minimal supersymmetry
International Nuclear Information System (INIS)
Demir, D.A.
1999-11-01
After promoting the phases of the soft masses to dynamical fields corresponding to Goldstone bosons of spontaneously broken global symmetries in the supersymmetry breaking sector, the next-to-minimal supersymmetric model is found to solve the μ problem and the strong CP problem simultaneously with an invisible axion. The domain wall problem persists in the form of axionic domain formation. Relaxation dynamics of the physical CP-violating phases is determined only by the short-distance physics and their relaxation values are not necessarily close to the CP-conserving points. Consequently, the solution of tile supersymmetric CP problem may require heavy enough superpartners and nonminimal flavor structures, where the latter may be also relevant for avoiding the formation of axionic domain walls. (author)
Low Parametric Sensitivity Realizations with relaxed L2-dynamic-range-scaling constraints
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...
Improved dynamical scaling analysis using the kernel method for nonequilibrium relaxation.
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.
Ottochian, A; De Michele, C; Leporini, D
2009-12-14
On approaching the glass transition, the microscopic kinetic unit spends increasing time rattling in the cage of the first neighbors, whereas its average escape time, the structural relaxation time tau(alpha), increases from a few picoseconds up to thousands of seconds. A thorough study of the correlation between tau(alpha) and the rattling amplitude, expressed by the Debye-Waller factor, was carried out. Molecular-dynamics simulations of both a model polymer system and a binary mixture were performed by varying the temperature, the density rho, the potential and the polymer length to consider the structural relaxation as well as both the rotational and the translation diffusion. The present simulations, together with MD studies on other glassformers, evidence the scaling between the structural relaxation and the caged dynamics. An analytic model of the master curve is developed in terms of two characteristic length scales a(2) (1/2) and sigma(a(2) ) (1/2), pertaining to the distance to be covered by the kinetic unit to reach a transition state. The model does not imply tau(alpha) divergences. The comparison with the experiments supports the numerical evidence over a range of relaxation times as wide as about eighteen orders of magnitude. A comparison with other scaling and correlation procedures is presented. In particular, the density scaling of the length scales a(2) (1/2), sigma(a(2) ) (1/2) proportional to rho(-1/3) is shown to be not supported by the present simulations. The study suggests that the equilibrium and the moderately supercooled states of the glassformers possess key information on the huge slowing-down of their relaxation close to the glass transition. The latter, according to the present simulations, exhibits features consistent with the Lindemann melting criterion and the free-volume model.
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.
Aliat, A; Vedula, P; Josyula, E
2011-02-01
In this paper a simple model is proposed for computation of rate coefficients related to vibration-translation transitions based on the forced harmonic oscillator theory. This model, which is developed by considering a quadrature method, provides rate coefficients that are in very good agreement with those found in the literature for the high temperature regime (≳10,000 K). This model is implemented to study a one-dimensional nonequilibrium inviscid N(2) flow behind a plane shock by considering a state-to-state approach. While the effects of ionization and chemical reactions are neglected in our study, our results show that multiquantum transitions have a great influence on the relaxation of the macroscopic parameters of the gas flow behind the shock, especially on vibrational distributions of high levels. All vibrational states are influenced by multiquantum processes, but the effective number of transitions decreases inversely according to the vibrational quantum number. For the initial conditions considered in this study, excited electronic states are found to be weakly populated and can be neglected in modeling. Moreover, the computing time is considerably reduced with the model described in this paper compared to others found in the literature. ©2011 American Physical Society
Elioff, Michael S.; Wall, Mark C.; Lemoff, Andrew S.; Mullin, Amy S.
1999-03-01
Energy dependent studies of the collisional relaxation of highly vibrationally excited pyrazine through collisions with CO2 were performed for initial pyrazine energies Evib=31 000-35 000 cm-1. These studies are presented along with earlier results for pyrazine with Evib=36 000-41 000 cm-1. High-resolution transient IR laser absorption of individual CO2 (0000) rotational states (J=56-80) was used to investigate the magnitude and partitioning of energy gain into CO2 rotation and translation, which comprises the high energy tail of the energy transfer distribution function. Highly vibrationally excited pyrazine was prepared by absorption of pulsed UV light at seven wavelengths in the range λ=281-324 nm, followed by radiationless decay to pyrazine's ground electronic state. Nascent CO2 (0000) rotational populations were measured for each UV excitation wavelength and distributions of nascent recoil velocities for individual rotational states of CO2 (0000) were obtained from Doppler-broadened transient linewidth measurements. Measurements of energy transfer rate constants at each UV wavelength yield energy-dependent probabilities for collisions involving large ΔE values. These results reveal that the magnitude of large ΔE collisional energy gain in CO2 (0000) is fairly insensitive to the amount of vibrational energy in pyrazine for Evib=31 000-35 000 cm-1. A comparison with earlier studies on pyrazine with Evib=36 000-41 000 cm-1 indicates that the V→RT energy transfer increases both in magnitude and probability for Evib>36 000 cm-1. Implications of incomplete intramolecular vibrational relaxation, electronic state coupling, and isomerization barriers are discussed in light of these results.
Spin dynamics of the itinerant helimagnet MnSi studied by positive muon spin relaxation
International Nuclear Information System (INIS)
Kadono, R.; Matsuzaki, T.; Yamazaki, T.; Kreitzman, S.R.; Brewer, J.H.
1990-03-01
The local magnetic fields and spin dynamics of the itinerant helimagnet MnSi(T c ≅ 29.5 K) have been studied experimentally using positive muon spin rotation/relaxation (μ + SR) methods. In the ordered phase (T c ), zero-field μSR was used to measure the hyperfine fields at the muon sites as well as the muon spin-lattice relaxation time T 1 μ . Two magnetically inequivalent interstitial μ + sites were found with hyperfine coupling constants A hf (1) = -3.94 kOe/μ B and A hf (2) = -6.94 kOe/μ B , respectively. In the paramagnetic phase (T > T c ), the muon-nuclear spin double relaxation technique was used to simultaneously but independently determine the spin-lattice relaxation time T 1 Mn of 55 Mn spins and that of positive muons (T 1 μ ) over a wide temperature range (T c 1 Mn and T 1 μ in both phases shows systematic deviations from the predictions of self-consistent renormalization (SCR) theory. (author)
Energy Technology Data Exchange (ETDEWEB)
Elkins, Madeline H.; Williams, Holly L. [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Neumark, Daniel M., E-mail: dneumark@berkeley.edu [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
2016-05-14
The excited state relaxation dynamics of the solvated electron in H{sub 2}O and D{sub 2}O are investigated using time-resolved photoelectron spectroscopy in a liquid microjet. The data show that the initial excited state decays on a time scale of 75 ± 12 fs in H{sub 2}O and 102 ± 8 fs in D{sub 2}O, followed by slower relaxation on time scales of 400 ± 70 fs and 390 ± 70 fs that are isotopically invariant within the precision of our measurements. Based on the time evolution of the transient signals, the faster and slower time constants are assigned to p → s internal conversion (IC) of the hydrated electron and relaxation on the ground electronic state, respectively. This assignment is consistent with the non-adiabatic mechanism for relaxation of the hydrated electron and yields an isotope effect of 1.4 ± 0.2 for IC of the hydrated electron.
Hydration water dynamics in biopolymers from NMR relaxation in the rotating frame.
Blicharska, Barbara; Peemoeller, Hartwig; Witek, Magdalena
2010-12-01
Assuming dipole-dipole interaction as the dominant relaxation mechanism of protons of water molecules adsorbed onto macromolecule (biopolymer) surfaces we have been able to model the dependences of relaxation rates on temperature and frequency. For adsorbed water molecules the correlation times are of the order of 10(-5)s, for which the dispersion region of spin-lattice relaxation rates in the rotating frame R(1)(ρ)=1/T(1)(ρ) appears over a range of easily accessible B(1) values. Measurements of T(1)(ρ) at constant temperature and different B(1) values then give the "dispersion profiles" for biopolymers. Fitting a theoretical relaxation model to these profiles allows for the estimation of correlation times. This way of obtaining the correlation time is easier and faster than approaches involving measurements of the temperature dependence of R(1)=1/T(1). The T(1)(ρ) dispersion approach, as a tool for molecular dynamics study, has been demonstrated for several hydrated biopolymer systems including crystalline cellulose, starch of different origins (potato, corn, oat, wheat), paper (modern, old) and lyophilized proteins (albumin, lysozyme). Copyright © 2010 Elsevier Inc. All rights reserved.
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…
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.
Ponzoni, Stefano; Galimberti, Gianluca; Sangaletti, L.; Castrucci, Paola; Del Gobbo, Silvano; Morbidoni, Maurizio; Scarselli, Manuela A.; Pagliara, Stefania
2014-01-01
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.
Dynamics of a model of two delay-coupled relaxation oscillators
Ruelas, R. E.; Rand, R. H.
2010-08-01
This paper investigates the dynamics of a new model of two coupled relaxation oscillators. The model replaces the usual DDE (differential-delay equation) formulation with a discrete-time approach with jumps. Existence, bifurcation and stability of in-phase periodic motions is studied. Simple periodic motions, which involve exactly two jumps per period, are found to have large plateaus in parameter space. These plateaus are separated by regions of complicated dynamics, reminiscent of the Devil's Staircase. Stability of motions in the in-phase manifold are contrasted with stability of motions in the full phase space.
Vibration control of ultrasonic cutting via dynamic absorber
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Amer, Y.A. [Department of Mathematics, Faculty of Science, Zagazig University, Zagazig (Egypt)]. E-mail: yasser31270@yahoo.com
2007-08-15
Ultrasonic machining (USM) is one of the most effective non-conventional techniques. Its application especially to hard-to-machine material (HTM) is growing rapidly. The main operation condition of USM is at resonance where an exciter derives a tuned blade or a tool. In this paper, the coupling of two non-linear oscillators of the main system and absorber representing ultrasonic cutting process are investigated. This leads to a two-degree-of-freedom Duffing's oscillator in which such non-linear effects can be neutralized under certain dynamic conditions. The aim of this work is the control of the system behavior at principal parametric resonance condition where the system damage is probable. An approximate solution is derived up to the second order for the coupled system. A threshold value of linear damping has been obtained, where the system vibration can be reduced dramatically. The stability of the system is investigated applying both phase-plane and frequency response techniques. The effects of the different parameters of the absorber on system behavior are studied numerically. Comparison with the available published work is reported.
International Nuclear Information System (INIS)
Li Yingli; Xu Daolin; Fu Yiming; Zhou Jiaxi
2012-01-01
In this paper, the average method is adopted to analysis dynamic characteristics of nonlinear vibration isolation floating raft system with feedback control. The analytic results show that the purposes of reducing amplitude of oscillation and complicating the motion can be achieved by adjusting properly the system parameters, exciting frequency and control gain. The conclusions can provide some available evidences for the design and improvement of both the passive and active control of the vibration isolation systems. By altering the exciting frequency and control gain, complex motion of the system can be obtained. Numerical simulations show the system exhibits period vibration, double period vibration and quasi-period motion.
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.
International Nuclear Information System (INIS)
Greene, Patrick T.; Schofield, Samuel P.; Nourgaliev, Robert
2017-01-01
A new mesh smoothing method designed to cluster cells near a dynamically evolving interface is presented. The method is based on weighted condition number mesh relaxation with the weight function 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 fields, such as a volume fraction or index function, is provided. Results show that the low-order level set works equally well as the actual level set for mesh smoothing. Meshes generated for a number of interface geometries are presented, including cases with multiple level sets. Lastly, dynamic cases with moving interfaces show the new method is capable of maintaining a desired resolution near the interface with an acceptable number of relaxation iterations per time step, which demonstrates the method's potential to be used as a mesh relaxer for arbitrary Lagrangian Eulerian (ALE) methods.
Relaxation dynamics and thermophysical properties of vegetable oils using time-domain reflectometry.
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.
Some problems of control of dynamical conditions of technological vibrating machines
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.
Fast evaluation of protein dynamics from deficient 15N relaxation data
Jaremko, Łukasz
2018-03-28
Simple and convenient method of protein dynamics evaluation from the insufficient experimental N relaxation data is presented basing on the ratios, products, and differences of longitudinal and transverse N relaxation rates obtained at a single magnetic field. Firstly, the proposed approach allows evaluating overall tumbling correlation time (nanosecond time scale). Next, local parameters of the model-free approach characterizing local mobility of backbone amide N–H vectors on two different time scales, S and R, can be elucidated. The generalized order parameter, S, describes motions on the time scale faster than the overall tumbling correlation time (pico- to nanoseconds), while the chemical exchange term, R, identifies processes slower than the overall tumbling correlation time (micro- to milliseconds). Advantages and disadvantages of different methods of data handling are thoroughly discussed.
Fast evaluation of protein dynamics from deficient 15N relaxation data
Jaremko, Łukasz; Jaremko, Mariusz; Ejchart, Andrzej; Nowakowski, Michał
2018-01-01
Simple and convenient method of protein dynamics evaluation from the insufficient experimental N relaxation data is presented basing on the ratios, products, and differences of longitudinal and transverse N relaxation rates obtained at a single magnetic field. Firstly, the proposed approach allows evaluating overall tumbling correlation time (nanosecond time scale). Next, local parameters of the model-free approach characterizing local mobility of backbone amide N–H vectors on two different time scales, S and R, can be elucidated. The generalized order parameter, S, describes motions on the time scale faster than the overall tumbling correlation time (pico- to nanoseconds), while the chemical exchange term, R, identifies processes slower than the overall tumbling correlation time (micro- to milliseconds). Advantages and disadvantages of different methods of data handling are thoroughly discussed.
Ji, Pengfei; Zhang, Yuwen; Yang, Mo
2016-01-01
The structural, dynamic, and vibrational properties during the heat transfer process in Si/Ge superlattices, are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) ar...
Girardeau, Vadim; Goloni, Carolina; Jacquin, Olivier; Hugon, Olivier; Inglebert, Mehdi; Lacot, Eric
2016-12-01
In this article, we study the nonlinear dynamics of a laser subjected to frequency shifted optical reinjection coming back from a vibrating target. More specifically, we study the nonlinear dynamical coupling between the carrier and the vibration signal. The present work shows how the nonlinear amplification of the vibration spectrum is related to the strength of the carrier and how it must be compensated to obtain accurate (i.e., without bias) vibration measurements. The theoretical predictions, confirmed by numerical simulations, are in good agreement with the experimental data. The main motivation of this study is the understanding of the nonlinear response of a laser optical feedback imaging sensor for quantitative phase measurements of small vibrations in the case of strong optical feedback.
Dielectric relaxation study of the dynamics of monosaccharides: D-ribose and 2-deoxy-D-ribose
Energy Technology Data Exchange (ETDEWEB)
Kaminski, K; Kaminska, E; Wlodarczyk, P; Paluch, M; Ziolo, J [Institute of Physics, Silesian University, ulica Uniwersytecka 4, 40-007 Katowice (Poland); Ngai, K L [Naval Research Laboratory, Washington, DC 20375-5320 (United States)
2008-08-20
The dielectric loss spectra of two closely related monosaccharides, D-ribose and 2-deoxy-D-ribose, measured at ambient and elevated pressures are presented. 2-deoxy-D-ribose and D-ribose are respectively the building blocks of the backbone chains in the nucleic acids DNA (deoxyribonucleic acid) and RNA (ribonucleic acid). Small differences in the structure between D-ribose and 2-deoxy-D-ribose result in changes of the glass transition temperature T{sub g}, as well as the dielectric strength and activation enthalpy of the secondary relaxations. However, the frequency dispersion of the structural {alpha}-relaxation for the same relaxation time remains practically the same. Two secondary relaxations are present in both sugars. The slower secondary relaxation shifts to lower frequencies with increasing applied pressure, but not the faster one. This pressure dependence indicates that the slower secondary relaxation is the important and 'universal' Johari-Goldstein {beta}-relaxation of both sugars according to one of the criteria set up to classify secondary relaxations. Additional confirmation of this conclusion comes from good agreement of the observed relaxation time of the slower secondary relaxation with the primitive relaxation time calculated from the coupling model. All the dynamic properties of D-ribose and 2-deoxy-D-ribose are similar to the other monosaccharides, glucose, fructose, galactose and sorbose, except for the much larger relaxation strength of the {alpha}-relaxation of the former compared to the latter. The difference may distinguish the chemical and biological functions of D-ribose and 2-deoxy-D-ribose from the other monosaccharides.
Arosio, Paolo; Corti, Maurizio; Mariani, Manuel; Orsini, Francesco; Bogani, Lapo; Caneschi, Andrea; Lago, Jorge; Lascialfari, Alessandro
2015-05-01
The spin dynamics of the molecular magnetic chain [Dy(hfac)3{NIT(C6H4OPh)}] were investigated by means of the Muon Spin Relaxation (μ+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)3{NIT(C6H4OPh)}] have been studied by measuring the magnetization vs. temperature at different applied magnetic fields (H = 5, 3500, and 16500 Oe) and by performing μ+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 λinterm(T), associated with the intermediate relaxing component. The experimental λinterm(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 = τ0 exp(Δ/kBT), 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.
International Nuclear Information System (INIS)
Arosio, Paolo; Orsini, Francesco; Corti, Maurizio; Mariani, Manuel; Bogani, Lapo; Caneschi, Andrea; Lago, Jorge; Lascialfari, Alessandro
2015-01-01
The spin dynamics of the molecular magnetic chain [Dy(hfac) 3 (NIT(C 6 H 4 OPh))] were investigated by means of the Muon Spin Relaxation (μ + 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) 3 (NIT(C 6 H 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 + 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 interm (T), associated with the intermediate relaxing component. The experimental λ 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 0 exp(Δ/k 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
1980-09-01
Smallwood and D. L. Gregory, Sandia Laboratories, Albuquerque, NM A NEW METHOD OF IMPROVING SPECTRA SHAPING IN REVERBERANT CHAMBERS...DAMPING M. M. Wallace and C. W. Bert, The University of Oklahoma, Norman , OK CONTRIBUTIONS TO THE DYNAMIC ANALYSIS OF MAGLEV VEHICLES ON ELEVATED GUIDEWAYS...RANDOM VIBRATION EXTRENAL CONTROL STRATEGY D. 0. Smallwood D. L. Gregory Sandia Laboratories Albuquerque, NM This paper discusses the theoretical basis for
CHECKING OF TECHNICAL BRIDGES’ STATE BY PASSIVE VIBRATIONAL DYNAMICS METHODS
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V. P. Redchenko
2010-03-01
Full Text Available In the article the results of studies of the passive vibration test methods and the possibilities of using them for determining and monitoring of technical condition of bridges are presented.
International Nuclear Information System (INIS)
Dilecce, G; Ambrico, P F; De Benedictis, S
2007-01-01
The present paper deals with the determination of discharge parameters using N 2 (C 3 Π u , v) populations deduced from 2.PG emission spectra, focusing on the influence of N 2 (C 3 Π u , v) collision rate coefficients on these determinations. In particular it is shown that the new set of quenching and vibrational relaxation rate coefficients of N 2 (C 3 Π u , v 0-4) vibronic levels recently measured by optical-optical double resonance laser induced fluorescence (LIF) have a large effect on discharge parameter determination in high-pressure discharges. In the present paper we explore this effect, evidencing the differences with respect to the old data set case, in both simulated and real cases of N 2 (C 3 Π u , v) vibrational distributions measured at high pressure in a dielectric barrier discharge. Finally we point out the improved potentiality of 2.PG spectroscopy as a diagnostic technique: with the new rate coefficients, and measurement of the N 2 (C 3 Π u , v) distribution up to at least v = 3, it is possible to have a quasi-independent evaluation of the electron temperature and of the first level vibrational temperature of the N 2 ground state
International Nuclear Information System (INIS)
Sabass, Benedikt; Schwarz, Ulrich S
2010-01-01
In migrating cells, retrograde flow of the actin cytoskeleton is related to traction at adhesion sites located at the base of the lamellipodium. The coupling between the moving cytoskeleton and the stationary adhesions is mediated by the continuous association and dissociation of molecular bonds. We introduce a simple model for the competition between the stochastic dynamics of elastic bonds at the moving interface and relaxation within the moving actin cytoskeleton represented by an internal viscous friction coefficient. Using exact stochastic simulations and an analytical mean field theory, we show that the stochastic bond dynamics lead to biphasic friction laws as observed experimentally. At low internal dissipation, stochastic bond dynamics lead to a regime of irregular stick-and-slip motion. High internal dissipation effectively suppresses cooperative effects among bonds and hence stabilizes the adhesion.
Dynamics of exciton relaxation in LH2 antenna probed by multipulse nonlinear spectroscopy.
Novoderezhkin, Vladimir I; Cohen Stuart, Thomas A; van Grondelle, Rienk
2011-04-28
We explain the relaxation dynamics in the LH2-B850 antenna as revealed by multipulse pump-dump-probe spectroscopy (Th. A. Cohen Stuart, M. Vengris, V. I. Novoderezhkin, R. J. Cogdell, C. N. Hunter, R. van Grondelle, submitted). The theory of pump-dump-probe response is evaluated using the doorway-window approach in combination with the modified Redfield theory. We demonstrate that a simultaneous fit of linear spectra, pump-probe, and pump-dump-probe kinetics can be obtained at a quantitative level using the disordered exciton model, which is essentially the same as used to model the spectral fluctuations in single LH2 complexes (Novoderezhkin, V.; Rutkauskas, D.; van Grondelle, R. Biophys. J. 2006, 90, 2890). The present studies suggest that the observed relaxation rates are strongly dependent on the realization of the disorder. A big spread of the rates (exceeding 3 orders of magnitude) is correlated with the disorder-induced changes in delocalization length and overlap of the exciton wave functions. We conclude that the bulk kinetics reflect a superposition of many pathways corresponding to different physical limits of energy transfer, varying from sub-20 fs relaxation between delocalized and highly spatially overlapping exciton states to >20 ps jumps between states localized at the opposite sides of the ring.
Quantum dynamics of nuclear spins and spin relaxation in organic semiconductors
Mkhitaryan, V. V.; Dobrovitski, V. V.
2017-06-01
We investigate the role of the nuclear-spin quantum dynamics in hyperfine-induced spin relaxation of hopping carriers in organic semiconductors. The fast-hopping regime, when the carrier spin does not rotate much between subsequent hops, is typical for organic semiconductors possessing long spin coherence times. We consider this regime and focus on a carrier random-walk diffusion in one dimension, where the effect of the nuclear-spin dynamics is expected to be the strongest. Exact numerical simulations of spin systems with up to 25 nuclear spins are performed using the Suzuki-Trotter decomposition of the evolution operator. Larger nuclear-spin systems are modeled utilizing the spin-coherent state P -representation approach developed earlier. We find that the nuclear-spin dynamics strongly influences the carrier spin relaxation at long times. If the random walk is restricted to a small area, it leads to the quenching of carrier spin polarization at a nonzero value at long times. If the random walk is unrestricted, the carrier spin polarization acquires a long-time tail, decaying as 1 /√{t } . Based on the numerical results, we devise a simple formula describing the effect quantitatively.
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...
Role of Orbital Dynamics in Spin Relaxation and Weak Antilocalization in Quantum Dots
Zaitsev, Oleg; Frustaglia, Diego; Richter, Klaus
2005-01-01
We develop a semiclassical theory for spin-dependent quantum transport to describe weak (anti)localization in quantum dots with spin-orbit coupling. This allows us to distinguish different types of spin relaxation in systems with chaotic, regular, and diffusive orbital classical dynamics. We find, in particular, that for typical Rashba spin-orbit coupling strengths, integrable ballistic systems can exhibit weak localization, while corresponding chaotic systems show weak antilocalization. We further calculate the magnetoconductance and analyze how the weak antilocalization is suppressed with decreasing quantum dot size and increasing additional in-plane magnetic field.
The elastoplastic calculation of disks with the help of dynamic relaxation
International Nuclear Information System (INIS)
Zerna, W.; Schnellenbach, G.; Ick, U.
1973-12-01
The possibilities for the computation of elasticplastic properties via dynamic relaxation are shown. From the various theories of plasticity the laws of Prandtl-Reuzs for solidifying materials were chosen for in this investigation. The calculation is carried out directly without further linearizations in a single computer run. It is possible to obtain an approximate solution via a direct process involving a fictitious elastic material law. Two disks with - according to the theory of elasticity - single stress points are used as examples. (orig.) [de
Qin, Yechen; He, Chenchen; Shao, Xinxin; Du, Haiping; Xiang, Changle; Dong, Mingming
2018-04-01
This paper presents a new approach for vibration mitigation based on a dynamic vibration absorbing structure (DVAS) for electric vehicles (EVs) that use in-wheel switched reluctance motors (SRMs). The proposed approach aims to alleviate the negative effects of vibration caused by the unbalanced electromagnetic force (UMEF) that arises from road excitations. The analytical model of SRMs is first formulated using Fourier series, and then a model of the coupled longitudinal-vertical dynamics is developed taking into consideration the external excitations consisting of the aerodynamic drag force and road unevenness. In addition, numerical simulations for a conventional SRM-suspension system and two novel DVASs are carried out for varying road levels specified by ISO standards and vehicle velocities. The results of the comparison reveal that a 35% improvement in ride comfort, 30% improvement of road handling, and 68% improvement in air gap between rotor and stator can be achieved by adopting the novel DVAS compared to the conventional SRM-suspension system. Finally, multi-body simulation (MBS) is performed using LMS Motion to validate the feasibility of the proposed DVAS. Analysis of the results shows that the proposed method can augment the effective application of SRMs in EVs.
Directory of Open Access Journals (Sweden)
Jingli Du
2013-01-01
Full Text Available Cable-driven parallel manipulators are one of the best solutions to achieving large workspace since flexible cables can be easily stored on reels. However, due to the negligible flexural stiffness of cables, long cables will unavoidably vibrate during operation for large workspace applications. In this paper a finite element model for cable-driven parallel manipulators is proposed to mimic small amplitude vibration of cables around their desired position. Output feedback of the cable tension variation at the end of the end-effector is utilized to design the vibration attenuation controller which aims at attenuating the vibration of cables by slightly varying the cable length, thus decreasing its effect on the end-effector. When cable vibration is attenuated, motion controller could be designed for implementing precise large motion to track given trajectories. A numerical example is presented to demonstrate the dynamic model and the control algorithm.
Dynamics in a one-dimensional ferrogel model: relaxation, pairing, shock-wave propagation.
Goh, Segun; Menzel, Andreas M; Löwen, Hartmut
2018-05-23
Ferrogels are smart soft materials, consisting of a polymeric network and embedded magnetic particles. Novel phenomena, such as the variation of the overall mechanical properties by external magnetic fields, emerge consequently. However, the dynamic behavior of ferrogels remains largely unveiled. In this paper, we consider a one-dimensional chain consisting of magnetic dipoles and elastic springs between them as a simple model for ferrogels. The model is evaluated by corresponding simulations. To probe the dynamics theoretically, we investigate a continuum limit of the energy governing the system and the corresponding equation of motion. We provide general classification scenarios for the dynamics, elucidating the touching/detachment dynamics of the magnetic particles along the chain. In particular, it is verified in certain cases that the long-time relaxation corresponds to solutions of shock-wave propagation, while formations of particle pairs underlie the initial stage of the dynamics. We expect that these results will provide insight into the understanding of the dynamics of more realistic models with randomness in parameters and time-dependent magnetic fields.
Experimental Studies on Dynamic Vibration Absorber using Shape Memory Alloy (NiTi) Springs
International Nuclear Information System (INIS)
Kumar, V. Raj; Kumar, M. B. Bharathi Raj; Kumar, M. Senthil
2011-01-01
Shape memory alloy (SMA) springs have been used as actuators in many applications although their use in the vibration control area is very recent. Since shape memory alloys differ from conventional alloy materials in many ways, the traditional design approach for springs is not completely suitable for designing SMA springs. Some vibration control concepts utilizing unique characteristics of SMA's will be presented in this paper.A dynamic vibration absorber (DVA) using shape memory alloy (SMA) actuator is developed for attenuation of vibration in a cantilever beam. The design procedure of the DVA is presented. The system consists of a cantilever beam which is considered to generate the real-time vibration using shaker. A SMA spring is used with a mass attached to its end. The stiffness of the SMA spring is dynamically varied in such a way to attenuate the vibration. Both simulation and experimentation are carried out using PID controller. The experiments were carried out by interfacing the experimental setup with a computer using LabVIEW software, Data acquisition and control are implemented using a PCI data acquisition card. Standard PID controllers have been used to control the vibration of the beam. Experimental results are used to demonstrate the effectiveness of the controllers designed and the usefulness of the proposed test platform by exciting the structure at resonance. In experimental setup, an accelerometer is used to measure the vibration which is fed to computer and correspondingly the SMA spring is actuated to change its stiffness to control the vibration. The results obtained illustrate that the developed DVA using SMA actuator is very effective in reducing structural response and have great potential to be an active vibration control medium.
Ultrafast relaxation dynamics of electrons in Au clusters capped with dodecanethiol molecules
International Nuclear Information System (INIS)
Hamanaka, Y.; Fukagawa, K.; Tai, Y.; Murakami, J.; Nakamura, A.
2006-01-01
We have investigated electron relaxation dynamics of size-selected Au clusters capped by dodecanethiol molecules in the cluster sizes of 28-142 atoms using femtosecond pump-probe spectroscopy. Absorption spectra of 28-71-atom clusters show discrete peaks due to the optical transitions between quantized states, while an absorption band due to the surface plasmon is observed in 142-atom clusters. In the differential absorption spectra measured by the pump-probe experiments, a large redshift of 140 meV lasting over 10 ps and absorption bleaching decaying within 2 ps are observed at the absorption peaks of 28-atom clusters. The redshift is ascribed to a charge transfer between Au clusters and dodecanethiol molecules adsorbed on the cluster surface, and the bleaching is due to blocking of the optical transitions between the ground state and the occupied electronic states due to the Pauli's-exclusion principle. Such behavior is in contrast to the 142-atom clusters, where the cooling of hot electrons generated by photo-excitation determines the relaxation dynamics. These results indicate molecular properties of the 28-atom Au cluster-dodecanethiol system
International Nuclear Information System (INIS)
Elkins, Madeline H.; Williams, Holly L.; Neumark, Daniel M.
2015-01-01
The charge-transfer-to-solvent dynamics (CTTS) and excited state relaxation mechanism of the solvated electron in methanol are studied by time-resolved photoelectron spectroscopy on a liquid methanol microjet by means of two-pulse and three-pulse experiments. In the two-pulse experiment, CTTS excitation is followed by a probe photoejection pulse. The resulting time-evolving photoelectron spectrum reveals multiple time scales characteristic of relaxation and geminate recombination of the initially generated electron which are consistent with prior results from transient absorption. In the three-pulse experiment, the relaxation dynamics of the solvated electron following electronic excitation are measured. The internal conversion lifetime of the excited electron is found to be 130 ± 40 fs, in agreement with extrapolated results from clusters and the non-adiabatic relaxation mechanism
Elkins, Madeline H.; Williams, Holly L.; Neumark, Daniel M.
2015-06-01
The charge-transfer-to-solvent dynamics (CTTS) and excited state relaxation mechanism of the solvated electron in methanol are studied by time-resolved photoelectron spectroscopy on a liquid methanol microjet by means of two-pulse and three-pulse experiments. In the two-pulse experiment, CTTS excitation is followed by a probe photoejection pulse. The resulting time-evolving photoelectron spectrum reveals multiple time scales characteristic of relaxation and geminate recombination of the initially generated electron which are consistent with prior results from transient absorption. In the three-pulse experiment, the relaxation dynamics of the solvated electron following electronic excitation are measured. The internal conversion lifetime of the excited electron is found to be 130 ± 40 fs, in agreement with extrapolated results from clusters and the non-adiabatic relaxation mechanism.
Energy Technology Data Exchange (ETDEWEB)
Elkins, Madeline H.; Williams, Holly L. [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Neumark, Daniel M. [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States)
2015-06-21
The charge-transfer-to-solvent dynamics (CTTS) and excited state relaxation mechanism of the solvated electron in methanol are studied by time-resolved photoelectron spectroscopy on a liquid methanol microjet by means of two-pulse and three-pulse experiments. In the two-pulse experiment, CTTS excitation is followed by a probe photoejection pulse. The resulting time-evolving photoelectron spectrum reveals multiple time scales characteristic of relaxation and geminate recombination of the initially generated electron which are consistent with prior results from transient absorption. In the three-pulse experiment, the relaxation dynamics of the solvated electron following electronic excitation are measured. The internal conversion lifetime of the excited electron is found to be 130 ± 40 fs, in agreement with extrapolated results from clusters and the non-adiabatic relaxation mechanism.
Salloum, Ahmed
Constraint relaxation by definition means that certain security, operational, or financial constraints are allowed to be violated in the energy market model for a predetermined penalty price. System operators utilize this mechanism in an effort to impose a price-cap on shadow prices throughout the market. In addition, constraint relaxations can serve as corrective approximations that help in reducing the occurrence of infeasible or extreme solutions in the day-ahead markets. This work aims to capture the impact constraint relaxations have on system operational security. Moreover, this analysis also provides a better understanding of the correlation between DC market models and AC real-time systems and analyzes how relaxations in market models propagate to real-time systems. This information can be used not only to assess the criticality of constraint relaxations, but also as a basis for determining penalty prices more accurately. Constraint relaxations practice was replicated in this work using a test case and a real-life large-scale system, while capturing both energy market aspects and AC real-time system performance. System performance investigation included static and dynamic security analysis for base-case and post-contingency operating conditions. PJM peak hour loads were dynamically modeled in order to capture delayed voltage recovery and sustained depressed voltage profiles as a result of reactive power deficiency caused by constraint relaxations. Moreover, impacts of constraint relaxations on operational system security were investigated when risk based penalty prices are used. Transmission lines in the PJM system were categorized according to their risk index and each category was as-signed a different penalty price accordingly in order to avoid real-time overloads on high risk lines. This work also extends the investigation of constraint relaxations to post-contingency relaxations, where emergency limits are allowed to be relaxed in energy market models
Numerical method of lines for the relaxational dynamics of nematic liquid crystals.
Bhattacharjee, A K; Menon, Gautam I; Adhikari, R
2008-08-01
We propose an efficient numerical scheme, based on the method of lines, for solving the Landau-de Gennes equations describing the relaxational dynamics of nematic liquid crystals. Our method is computationally easy to implement, balancing requirements of efficiency and accuracy. We benchmark our method through the study of the following problems: the isotropic-nematic interface, growth of nematic droplets in the isotropic phase, and the kinetics of coarsening following a quench into the nematic phase. Our results, obtained through solutions of the full coarse-grained equations of motion with no approximations, provide a stringent test of the de Gennes ansatz for the isotropic-nematic interface, illustrate the anisotropic character of droplets in the nucleation regime, and validate dynamical scaling in the coarsening regime.
Energy Technology Data Exchange (ETDEWEB)
Kamel, Lebchek; Outtas, T. [Laboratory of Structural Mechanics and Materials faculty of technology - University of Batna, Batha (Algeria)
2013-07-01
The aim of this work is the study of behavior of rotor dynamics of industrial turbines, using numerical simulation. Finite element model was developed by introducing a new hysteresis parameter to control more precisely the behavior of rolling bearings. The finite element model is used to extract the natural frequencies and modal deformed rotor vibration, as it identifies the constraints acting on the system and predict the dynamic behavior of the rotor transient. Results in Campbell diagram and those relating to the unbalance responses show significant amplitude differences in the parameters of hysteresis imposed . Key words: rotor dynamics, hysteresis, finite element, rotor vibration, unbalance responses, Campbell diagram.
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.
The vibrational dynamics of carbon monoxide in a confined space-CO in zeolites.
Nachtigallová, Dana; Bludský, Ota; Otero Areán, Carlos; Bulánek, Roman; Nachtigall, Petr
2006-11-14
Based on theoretical calculations, and a survey of infrared spectra of CO adsorbed on different cation exchanged zeolites, a model is proposed to explain the influence of the zeolite framework on the vibrational behaviour of CO confined into small void spaces (zeolite channels and cavities). The concepts developed should help to understand a number of details relevant to both, precise interpretation of IR spectra and a better understanding of the vibrational dynamics of small molecules in a confined space.
Eddy currents self-tuning dynamic vibration absorber for machine tool chatter suppression
Aguirre , Gorka; Gorostiaga , Mikel; Porchez , Thomas; Munoa , Jokin
2013-01-01
International audience; The current trend in machine tool design aims at stiffer machines with lowerinfluence of friction, leading to faster and more precise machines. However, this is atthe expense of reducing the machine damping, which is mainly produced by friction,and thus increasing the risk of suffering from a self-excited vibration named chatter,which limits the productivity of the process. Dynamic vibration absorbers (DVAs)offer a relatively simple and low cost solution to reduce chat...
Electronic relaxation dynamics of a metal atom deposited on argon cluster
International Nuclear Information System (INIS)
Awali, Slim
2014-01-01
This thesis is a study on the interaction between electronically excited atomic states and a non-reactive environment. We have theoretically and experimentally studied situations where a metal atom (Ba or K) is placed in a finite size environment (argon cluster). The presence of the medium affects the electronic levels of the atom. On the other side, the excitation of the atom induces a relaxation dynamics of the electronic energy through the deformation of the cluster. The experimental part of this work focuses on two aspects: the spectroscopy and the dynamics. In both cases a first laser electronically excites the metal atom and the second ionizes the excited system. The observable is the photoelectron spectrum recorded after photoionization and possibly information on the photoion which are also produced. This pump/probe technique, with also two lasers, provide the ultrafast dynamic when the lasers pulses used are of ultrashort (60 fs). The use of nanosecond lasers leads to resonance spectroscopic measurement, unresolved temporally, which give information on the position of the energy levels of the studied system. From a theoretical point-of-view, the excited states of M-Ar n were calculated at the ab initio level, using large core pseudo-potential to limit the active electrons of the metal to valence electrons. The study of alkali metals (potassium) is especially well adapted to this method since only one electron is active. The ab-initio calculation and a Monte-Carlo simulation where coupled to optimize the geometry of the KAr n (n = 1-10) cluster when K is in the ground state of the neutral and the ion, or excited in the 4p or 5s state. Calculations were also conducted in collaboration with B. Gervais (CIMAP, Caen) on KAr n clusters having several tens of argon atoms. Absorption spectra were also calculated. From an experimental point-of-view, we were able to characterize the excited states of potassium and barium perturbed by the clusters. In both cases a
Research on dynamic creep strain and settlement prediction under the subway vibration loading.
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.
Raman study of vibrational dynamics of aminopropylsilanetriol in gas phase
Volovšek, V.; Dananić, V.; Bistričić, L.; Movre Šapić, I.; Furić, K.
2014-01-01
Raman spectrum of aminopropylsilanetriol (APST) in gas phase has been recorded at room temperature in macro chamber utilizing two-mirror technique over the sample tube. Unlike predominantly trans molecular conformation in condensed phase, the spectra of vapor show that the molecules are solely in gauche conformation with intramolecular hydrogen bond N⋯Hsbnd O which reduces the molecular energy in respect to trans conformation by 0.152 eV. The assignment of the molecular spectra based on the DFT calculation is presented. The strong vibrational bands at 354 cm-1, 588 cm-1 and 3022 cm-1 are proposed for verifying the existence of the ring like, hydrogen bonded structure. Special attention was devoted to the high frequency region, where hydrogen bond vibrations are coupled to stretchings of amino and silanol groups.
Quantifying protein dynamics in the ps–ns time regime by NMR relaxation
Energy Technology Data Exchange (ETDEWEB)
Hernández, Griselda; LeMaster, David M., E-mail: david.lemaster@health.ny.gov [University at Albany - SUNY, Wadsworth Center, New York State Department of Health and Department of Biomedical Sciences, School of Public Health (United States)
2016-11-15
Both {sup 15}N chemical shift anisotropy (CSA) and sufficiently rapid exchange linebroadening transitions exhibit relaxation contributions that are proportional to the square of the magnetic field. Deconvoluting these contributions is further complicated by residue-dependent variations in protein amide {sup 15}N CSA values which have proven difficult to accurately measure. Exploiting recently reported improvements for the implementation of T{sub 1} and T{sub 1ρ} experiments, field strength-dependent studies have been carried out on the B3 domain of protein G (GB3) as well as on the immunophilin FKBP12 and a H87V variant of that protein in which the major conformational exchange linebroadening transition is suppressed. By applying a zero frequency spectral density rescaling analysis to the relaxation data collected at magnetic fields from 500 to 900 MHz {sup 1}H, differential residue-specific {sup 15}N CSA values have been obtained for GB3 which correlate with those derived from solid state and liquid crystalline NMR measurements to a level similar to the correlation among those previously reported studies. Application of this analysis protocol to FKBP12 demonstrated an efficient quantitation of both weak exchange linebroadening contributions and differential residue-specific {sup 15}N CSA values. Experimental access to such differential residue-specific {sup 15}N CSA values should significantly facilitate more accurate comparisons with molecular dynamics simulations of protein motion that occurs within the timeframe of global molecular tumbling.
Experimental dynamic characterizations and modelling of disk vibrations for HDDs.
Pang, Chee Khiang; Ong, Eng Hong; Guo, Guoxiao; Qian, Hua
2008-01-01
Currently, the rotational speed of spindle motors in HDDs (Hard-Disk Drives) are increasing to improve high data throughput and decrease rotational latency for ultra-high data transfer rates. However, the disk platters are excited to vibrate at their natural frequencies due to higher air-flow excitation as well as eccentricities and imbalances in the disk-spindle assembly. These factors contribute directly to TMR (Track Mis-Registration) which limits achievable high recording density essential for future mobile HDDs. In this paper, the natural mode shapes of an annular disk mounted on a spindle motor used in current HDDs are characterized using FEM (Finite Element Methods) analysis and verified with SLDV (Scanning Laser Doppler Vibrometer) measurements. The identified vibration frequencies and amplitudes of the disk ODS (Operating Deflection Shapes) at corresponding disk mode shapes are modelled as repeatable disturbance components for servo compensation in HDDs. Our experimental results show that the SLDV measurements are accurate in capturing static disk mode shapes without the need for intricate air-flow aero-elastic models, and the proposed disk ODS vibration model correlates well with experimental measurements from a LDV.
Kargovsky, A. V.; Chichigina, O. A.; Anashkina, E. I.; Valenti, D.; Spagnolo, B.
2015-10-01
The relaxation dynamics of a system described by a Langevin equation with pulse multiplicative noise sources with different correlation properties is considered. The solution of the corresponding Fokker-Planck equation is derived for Gaussian white noise. Moreover, two pulse processes with regulated periodicity are considered as a noise source: the dead-time-distorted Poisson process and the process with fixed time intervals, which is characterized by an infinite correlation time. We find that the steady state of the system is dependent on the correlation properties of the pulse noise. An increase of the noise correlation causes the decrease of the mean value of the solution at the steady state. The analytical results are in good agreement with the numerical ones.
Depth-kymography: high-speed calibrated 3D imaging of human vocal fold vibration dynamics
International Nuclear Information System (INIS)
George, Nibu A; Mul, Frits F M de; Qiu Qingjun; Rakhorst, Gerhard; Schutte, Harm K
2008-01-01
We designed and developed a laser line-triangulation endoscope compatible with any standard high-speed camera for a complete three-dimensional profiling of human vocal fold vibration dynamics. With this novel device we are able to measure absolute values of vertical and horizontal vibration amplitudes, length and width of vocal folds as well as the opening and closing velocities from a single in vivo measurement. We have studied, for the first time, the generation and propagation of mucosal waves by locating the position of its maximum vertical position and the propagation velocity. Precise knowledge about the absolute dimensions of human vocal folds and their vibration parameters has significant importance in clinical diagnosis and treatment as well as in fundamental research in voice. The new device can be used to investigate different kinds of pathological conditions including periodic or aperiodic vibrations. Consequently, the new device has significant importance in investigating vocal fold paralysis and in phonosurgical applications
Depth-kymography: high-speed calibrated 3D imaging of human vocal fold vibration dynamics
Energy Technology Data Exchange (ETDEWEB)
George, Nibu A; Mul, Frits F M de; Qiu Qingjun; Rakhorst, Gerhard; Schutte, Harm K [Groningen Voice Research Lab, Department of Biomedical Engineering, University Medical Center Groningen and University of Groningen, 9700 AD Groningen (Netherlands)
2008-05-21
We designed and developed a laser line-triangulation endoscope compatible with any standard high-speed camera for a complete three-dimensional profiling of human vocal fold vibration dynamics. With this novel device we are able to measure absolute values of vertical and horizontal vibration amplitudes, length and width of vocal folds as well as the opening and closing velocities from a single in vivo measurement. We have studied, for the first time, the generation and propagation of mucosal waves by locating the position of its maximum vertical position and the propagation velocity. Precise knowledge about the absolute dimensions of human vocal folds and their vibration parameters has significant importance in clinical diagnosis and treatment as well as in fundamental research in voice. The new device can be used to investigate different kinds of pathological conditions including periodic or aperiodic vibrations. Consequently, the new device has significant importance in investigating vocal fold paralysis and in phonosurgical applications.
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.
Energy Technology Data Exchange (ETDEWEB)
Micotti, E. E-mail: micotti@fisicavolta.unipv.it; Lascialfari, A.; Rigamonti, A.; Aldrovandi, S.; Caneschi, A.; Gatteschi, D.; Bogani, L
2004-05-01
The spin dynamics in the helical chain Co(hfac){sub 2}NITPhOMe has been investigated by {sup 1}H NMR and {mu}SR relaxation. In the temperature range 15
Relaxation dynamics of glass transition in PMMA + SWCNT composites by temperature-modulated DSC
Pradhan, N. R.; Iannacchione, G. S.
2010-03-01
The experimental technique offered by temperature-modulated differential scanning calorimeter (TMDSC) used to investigate the thermal relaxation dynamics through the glass transition as a function of frequency was studied for pure PMMA and PMMA-single wall carbon nanotubes (SWCNTs) composites. A strong dependence of the temperature dependence peak in the imaginary part of complex heat capacity (Tmax) is found during the transition from the glass-like to the liquid-like region. The frequency dependence of Tmax of the imaginary part of heat capacity (Cp) is described by Arrhenius law. The activation energy obtained from the fitting shows increases while the characteristic relaxation time decreases with increasing mass fraction (phim) of SWCNTs. The dynamics of the composites during glass transition, at slow and high scan rates, are also the main focus of this experimental study. The change in enthalpy during heating and cooling is also reported as a function of scan rate and frequency of temperature modulation. The glass transition temperature (Tg) shows increases with increasing frequency of temperature modulation and phim of SWCNTs inside the polymer host. Experimental results show that Tg is higher at higher scan rates but as the frequency of temperature modulation increases, the Tg values of different scan rates coincide with each other and alter the scan rate dependence. From the imaginary part of heat capacity, it is obvious that Tmax is not the actual glass transition temperature of pure polymer but Tmax and Tg values can be superimposed when phim increases in the polymer host or when the sample undergoes a transition with a certain frequency of temperature modulation.
Energy Technology Data Exchange (ETDEWEB)
Unger, Isaak
2017-07-01
About a decade ago new types of electronic non-radiative relaxation processes, involving the environment of an electronically excited or ionized monomer, have been predicted for van der Waals clusters and these were also the first systems where such processes have been detected experimentally. These new autoionization channels encompass the recombination of an electron and a hole, and the energy transfer to a neighboring atom or molecule. Two processes can be distinguished here. In the intermolecular Coulombic decay (ICD) the hole created upon ionization of a monomer is filled by a valence electron of the same species, and the energy released in this electron-hole recombination is used to ionize a neighboring species. In the electron transfer mediated decay (ETMD) the initial hole is filled by an electron from a neighboring species, and the energy released by this recombination is either used to ionize the same neighbor species, or to ionize a third monomer. In more recent experiments on liquid water it has been discovered that these non- local autoionization processes are strongly coupled with ultrafast nuclear dynamics. The core ionization initiates proton motion along a hydrogen donor-bond of the electronically excited water cation. This nuclear dynamics leads to the formation of transient cationic species where a proton is shared by two neighboring water molecules. Subsequent autoionization, either via Auger decay, ICD or ETMD, then occurs from any of such structure transients. This relaxation process is termed proton transfer mediated charge separation, PTM-CS. It has been found in a number of experiments that the probability of PTM-CS to occur depends on the hydrogen-bond strength between the core-ionized molecule and solvent molecules.
International Nuclear Information System (INIS)
Chu, P.M.Y.
1991-10-01
The vibrational to translational (V→T) energy transfer in collisions between large highly vibrationally excited polyatomics and rare gases was investigated by time-of-flight techniques. Two different methods, UV excitation followed by intemal conversion and infrared multiphoton excitation (IRMPE), were used to form vibrationally excited molecular beams of hexafluorobenzene and sulfur hexafluoride, respectively. The product translational energy was found to be independent of the vibrational excitation. These results indicate that the probability distribution function for V→T energy transfer is peaked at zero. The collisional relaxation of large polyatomic molecules with rare gases most likely occurs through a rotationally mediated process. Photodissociation of nitrobenzene in a molecular beam was studied at 266 nm. Two primary dissociation channels were identified including simple bond rupture to produce nitrogen dioxide and phenyl radical and isomerization to form nitric oxide and phenoxy radical. The time-of-flight spectra indicate that simple bond rupture and isomerization occurs via two different mechanisms. Secondary dissociation of the phenoxy radicals to carbon monoxide and cyclopentadienyl radicals was observed as well as secondary photodissociation of phenyl radical to give H atom and benzyne. A supersonic methyl radical beam source is developed. The beam source configuration and conditions were optimized for CH 3 production from the thermal decomposition of azomethane. Elastic scattering of methyl radical and neon was used to differentiate between the methyl radicals and the residual azomethane in the molecular beam
Superdomain dynamics in ferroelectric-ferroelastic films: Switching, jamming, and relaxation
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.
Optimal design of a beam-based dynamic vibration absorber using fixed-points theory
Hua, Yingyu; Wong, Waion; Cheng, Li
2018-05-01
The addition of a dynamic vibration absorber (DVA) to a vibrating structure could provide an economic solution for vibration suppressions if the absorber is properly designed and located onto the structure. A common design of the DVA is a sprung mass because of its simple structure and low cost. However, the vibration suppression performance of this kind of DVA is limited by the ratio between the absorber mass and the mass of the primary structure. In this paper, a beam-based DVA (beam DVA) is proposed and optimized for minimizing the resonant vibration of a general structure. The vibration suppression performance of the proposed beam DVA depends on the mass ratio, the flexural rigidity and length of the beam. In comparison with the traditional sprung mass DVA, the proposed beam DVA shows more flexibility in vibration control design because it has more design parameters. With proper design, the beam DVA's vibration suppression capability can outperform that of the traditional DVA under the same mass constraint. The general approach is illustrated using a benchmark cantilever beam as an example. The receptance theory is introduced to model the compound system consisting of the host beam and the attached beam-based DVA. The model is validated through comparisons with the results from Abaqus as well as the Transfer Matrix method (TMM) method. Fixed-points theory is then employed to derive the analytical expressions for the optimum tuning ratio and damping ratio of the proposed beam absorber. A design guideline is then presented to choose the parameters of the beam absorber. Comparisons are finally presented between the beam absorber and the traditional DVA in terms of the vibration suppression effect. It is shown that the proposed beam absorber can outperform the traditional DVA by following this proposed guideline.
The ABRAVIBE toolbox for teaching vibration analysis and structural dynamics
DEFF Research Database (Denmark)
Brandt, A.
2013-01-01
, a MATLAB toolbox (the ABRAVIBE toolbox) has been developed as an accompanying toolbox for the recent book "Noise and Vibration Analysis" by the author. This free, open software, published under GNU Public License, can be used with GNU Octave, if an entirely free software platform is wanted, with a few...... functional limitations. The toolbox includes functionality for simulation of mechanical models as well as advanced analysis such as time series analysis, spectral analysis, frequency response and correlation function estimation, modal parameter extraction, and rotating machinery analysis (order tracking...
Redox-controlled backbone dynamics of human cytochrome c revealed by 15N NMR relaxation measurements
International Nuclear Information System (INIS)
Sakamoto, Koichi; Kamiya, Masakatsu; Uchida, Takeshi; Kawano, Keiichi; Ishimori, Koichiro
2010-01-01
Research highlights: → The dynamic parameters for the backbone dynamics in Cyt c were determined. → The backbone mobility of Cyt c is highly restricted due to the covalently bound heme. → The backbone mobility of Cyt c is more restricted upon the oxidation of the heme. → The redox-dependent dynamics are shown in the backbone of Cyt c. → 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 15 N NMR relaxation experiments. 15 N T 1 and T 2 values and 1 H- 15 N NOEs of uniformly 15 N-labeled reduced and oxidized Cyt c were measured, and the generalized order parameters (S 2 ), the effective correlation time for internal motion (τ e ), the 15 N exchange broadening contributions (R ex ) for each residue, and the overall correlation time (τ 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 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 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.
The acute effects of stretching with vibration on dynamic flexibility in young female gymnasts.
Johnson, Aaron W; Warcup, Caisa N; Seeley, Matthew K; Eggett, Dennis; Feland, Jeffery B
2018-01-10
While stretching with vibration has been shown to improve static flexibility; the effect of stretching with vibration on dynamic flexibility is not well known. The purpose of this study was to examine the effectiveness of stretching with vibration on acute dynamic flexibility and jump height in novice and advanced competitive female gymnasts during a split jump. Female gymnast (n=27, age: 11.5 ± 1.7 years, Junior Olympic levels 5-10) participated in this cross-over study. Dynamic flexibility during gymnastic split jumps were video recorded and analyzed with Dartfish software. All participants completed both randomized stretching protocols with either the vibration platform turned on (VIB) (frequency of 30 Hz and 2 mm amplitude) or off (NoVIB) separated by 48 h. Participants performed 4 sets of three stretches on the vibration platform. Each stretch was held for 30 s with 5 s rest for a total of 7 min of stretch. Split jump flexibility decreased significantly from pre to post measurement in both VIB (-5.8°±5.9°) (p<0.001) and NoVIB (-2.6°±6.1°) (p=0.041) conditions (adjusted for gymnast level). This effect was greatest in lower skill level gymnasts (p=0.003), while the highest skill level gymnasts showed no significant decrease in the split jump (p=0.105). Jump height was not significantly different between conditions (p=0.892) or within groups (p=0.880). An acute session of static stretching with or without vibration immediately before performance does not alter jump height. Stretching with vibration immediately prior to gymnastics competition decreases split jump flexibility in lower level gymnasts more than upper level gymnasts.
DEFF Research Database (Denmark)
Pomogaev, Vladimir; Pomogaeva, Anna; Avramov, Pavel
2011-01-01
Three polycyclic organic molecules in various solvents focused on thermo-dynamical aspects were theoretically investigated using the recently developed statistical quantum mechanical/classical molecular dynamics method for simulating electronic-vibrational spectra. The absorption bands of estradiol...
Chiariello, Maria Gabriella; Rega, Nadia
2018-03-22
Advances in time-resolved vibrational spectroscopy techniques provided a new stimulus for understanding the transient molecular dynamics triggered by the electronic excitation. The detailed interpretation of such time-dependent spectroscopic signals is a challenging task from both experimental and theoretical points of view. We simulated and analyzed the transient photorelaxation of the pyranine photoacid in aqueous solution, with special focus on structural parameters and low frequency skeleton modes that are possibly preparatory for the photoreaction occurring at later time, as suggested by experimental spectroscopic studies. To this aim, we adopted an accurate computational protocol that combines excited state ab initio molecular dynamics within an hybrid quantum mechanical/molecular mechanics framework and a time-resolved vibrational analysis based on the Wavelet transform. According to our results, the main nuclear relaxation on the excited potential energy surface is completed in about 500 fs, in agreement with experimental data. The rearrangement of C-C bonds occurs according to a complex vibrational dynamics, showing oscillatory patterns that are out of phase and modulated by modes below 200 cm -1 . We also analyzed in both the ground and the excited state the evolution of some structural parameters involved in excited state proton transfer reaction, namely, those involving the pyranine and the water molecule hydrogen bonded to the phenolic O-H group. Both the hydrogen bond distance and the intermolecular orientation are optimized in the excited state, resulting in a tighter proton donor-acceptor couple. Indeed, we found evidence that collective low frequency skeleton modes, such as the out of plane wagging at 108 cm -1 and the deformation at 280 cm -1 , are photoactivated by the ultrafast part of the relaxation and modulate the pyranine-water molecule rearrangement, favoring the preparatory step for the photoreactivity.
International Nuclear Information System (INIS)
Schwerdtfeger, Christine A.; Soudackov, Alexander V.; Hammes-Schiffer, Sharon
2014-01-01
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
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
A broadband frequency-tunable dynamic absorber for the vibration control of structures
International Nuclear Information System (INIS)
Komatsuzaki, T; Inoue, T; Terashima, O
2016-01-01
A passive-type dynamic vibration absorber (DVA) is basically a mass-spring system that suppresses the vibration of a structure at a particular frequency. Since the natural frequency of the DVA is usually tuned to a frequency of particular excitation, the DVA is especially effective when the excitation frequency is close to the natural frequency of the structure. Fixing the physical properties of the DVA limits the application to a narrowband, harmonically excited vibration problem. A frequency-tunable DVA that can modulate its stiffness provides adaptability to the vibration control device against non-stationary disturbances. In this paper, we suggest a broadband frequency-tunable DVA whose natural frequency can be extended by 300% to the nominal value using the magnetorheological elastomers (MREs). The frequency adjustability of the proposed absorber is first shown. The real-time vibration control performance of the frequency-tunable absorber for an acoustically excited plate having multiple resonant peaks is then evaluated. Investigations show that the vibration of the structure can be effectively reduced with an improved performance by the DVA in comparison to the conventional passive- type absorber. (paper)
Baharudin, M. E.; Nor, A. M.; Saad, A. R. M.; Yusof, A. M.
2018-03-01
The motion of vibration-driven robots is based on an internal oscillating mass which can move without legs or wheels. The oscillation of the unbalanced mass by a motor is translated into vibration which in turn produces vertical and horizontal forces. Both vertical and horizontal oscillations are of the same frequency but the phases are shifted. The vertical forces will deflect the bristles which cause the robot to move forward. In this paper, the horizontal motion direction caused by the vertically vibrated bristle is numerically simulated by tuning the frequency of their oscillatory actuation. As a preliminary work, basic equations for a simple off-centered vibration location on the robot platform and simulation model for vibration excitement are introduced. It involves both static and dynamic vibration analysis of robots and analysis of different type of parameters. In addition, the orientation of the bristles and oscillators are also analysed. Results from the numerical integration seem to be in good agreement with those achieved from the literature. The presented numerical integration modeling can be used for designing the bristles and controlling the speed and direction of the robot.
The role of ro-vibrational coupling in the revival dynamics of diatomic molecular wave packets
International Nuclear Information System (INIS)
Banerji, J; Ghosh, Suranjana
2006-01-01
We study the revival and fractional revivals of a diatomic molecular wave packet of circular states whose weighing coefficients are peaked about a vibrational quantum number ν-bar and a rotational quantum number j-bar. Furthermore, we show that the interplay between the rotational and vibrational motion is determined by a parameter γ =√D/C, where D is the dissociation energy and C is inversely proportional to the reduced mass of the two nuclei. Using I 2 and H 2 as examples, we show, both analytically and visually (through animations), that for γ>>ν-bar, j-bar, the rotational and vibrational time scales are so far apart that the ro-vibrational motion gets decoupled and the revival dynamics depends essentially on one time scale. For γ∼ν-bar, j-bar, on the other hand, the evolution of the wave packet depends crucially on both the rotational and vibrational time scales of revival. In the latter case, an interesting rotational-vibrational fractional revival is predicted and explained
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...
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…
Prompers, J.J.; Brüschweiler, R.
2002-01-01
A general framework is presented for the interpretation of NMR relaxation data of proteins. The method, termed isotropic reorientational eigenmode dynamics (iRED), relies on a principal component analysis of the isotropically averaged covariance matrix of the lattice functions of the spin
International Nuclear Information System (INIS)
Salmon, L.; Licinio, A.; Jensen, M.R.; Blackledge, M.; Ortega Roldan, J.L.; Van Nuland, N.; Lescop, E.
2011-01-01
We have recently presented a titration approach for the determination of residual dipolar couplings (RDCs) from experimentally inaccessible complexes. Here, we extend this approach to the measurement of 15 N spin relaxation rates and demonstrate that this can provide long-range structural, dynamic, and kinetic information about these elusive systems. (authors)
The vibrational dynamics of carbon monoxide in a confined space-CO in zeolites
Czech Academy of Sciences Publication Activity Database
Nachtigallová, Dana; Bludský, Ota; Areán, C. O.; Bulánek, R.; Nachtigall, Petr
2006-01-01
Roč. 8, č. 42 (2006), s. 4849-4852 ISSN 1463-9076 R&D Projects: GA MŠk(CZ) LC512; GA ČR(CZ) GA203/06/0324 Institutional research plan: CEZ:AV0Z40550506 Keywords : vibrational dynamics * IR spectroscopy * modeling Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.892, year: 2006
Energy Technology Data Exchange (ETDEWEB)
Ji, Pengfei; Zhang, Yuwen, E-mail: zhangyu@missouri.edu [Department of Mechanical and Aerospace Engineering, University of Missouri, Columbia, Missouri 65211 (United States); Yang, Mo [College of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai 200093 (China)
2013-12-21
The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.
International Nuclear Information System (INIS)
Ji, Pengfei; Zhang, Yuwen; Yang, Mo
2013-01-01
The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective
Ji, Pengfei; Zhang, Yuwen; Yang, Mo
2013-12-01
The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.
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.
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...
International Nuclear Information System (INIS)
Monti, G.; Quaranta, G.; Fumagalli, F.; Marano, G.C.; Rea, R.; Nazzaro, B.
2015-01-01
Growing awareness of the negative effects due to ambient vibrations caused by transportations infrastructures in Historical centres is attributable to the high vulnerability of heritage buildings as a consequence of deterioration phenomena and damages that reduced the structural capacity of such valuable constructions over the past centuries. As the mobility demand increases, several cities hosting heritage buildings are subjected to raising traffic loadings, so that constructions of new infrastructures is often required. Hence, assessing the effects of short-term vibrations due to construction activities or the consequences of the long-term vibrations caused by traffic is very important for the preservation of cultural heritage. An operative approach for evaluating the effects of ambient vibrations based on experimental measurements is a useful tool when a new infrastructure is being built, and can support strategic decisions for the elaboration of transportation plans at the urban level. Therefore, an overview is here presented of existing studies, guidelines and codes that provide pertinent information on this topic. Of special importance is the analysis of existing proposed thresholds, i.e. limit values that, if compiled with, damage due to ambient vibrations is not likely to occur. On the basis of such overview, the selection of threshold values for the Flavian Amphitheater is discussed, along with current efforts towards a wireless dynamic monitoring of its dynamic response.
International Nuclear Information System (INIS)
Fan Kang-Qi; Ming Zheng-Feng; Xu Chun-Hui; Chao Feng-Bo
2013-01-01
As an alternative power solution for low-power devices, harvesting energy from the ambient mechanical vibration has received increasing research interest in recent years. In this paper we study the transient dynamic characteristics of a piezoelectric energy harvesting system including a piezoelectric energy harvester, a bridge rectifier, and a storage capacitor. To accomplish this, this energy harvesting system is modeled, and the charging process of the storage capacitor is investigated by employing the in-phase assumption. The results indicate that the charging voltage across the storage capacitor and the gathered power increase gradually as the charging process proceeds, whereas the charging rate slows down over time as the charging voltage approaches to the peak value of the piezoelectric voltage across the piezoelectric materials. In addition, due to the added electrical damping and the change of the system natural frequency when the charging process is initiated, a sudden drop in the vibration amplitude is observed, which in turn affects the charging rate. However, the vibration amplitude begins to increase as the charging process continues, which is caused by the decrease in the electrical damping (i.e., the decrease in the energy removed from the mechanical vibration). This electromechanical coupling characteristic is also revealed by the variation of the vibration amplitude with the charging voltage. (electromagnetism, optics, acoustics, heat transfer, classical mechanics, and fluid dynamics)
Dynamical Behavior of a Pseudoelastic Vibration Absorber Using Shape Memory Alloys
Directory of Open Access Journals (Sweden)
Hugo De S. Oliveira
2017-01-01
Full Text Available The tuned vibration absorber (TVA provides vibration reduction of a primary system subjected to external excitation. The idea is to increase the number of system degrees of freedom connecting a secondary system to the primary system. This procedure promotes vibration reduction at its design forcing frequency but two new resonance peaks appear introducing critical behaviors that must be avoided. The use of shape memory alloys (SMAs can improve the performance of the classical TVA establishing an adaptive TVA (ATVA. This paper deals with the nonlinear dynamics of a passive pseudoelastic tuned vibration absorber with an SMA element. In this regard, a single degree of freedom elastic oscillator is used to represent the primary system, while an extra oscillator with an SMA element represents the secondary system. Temperature dependent behavior of the system allows one to change the system response avoiding undesirable responses. Nevertheless, hysteretic behavior introduces complex characteristics to the system dynamics. The influence of the hysteretic behavior due to stress-induced phase transformation is investigated. The ATVA performance is evaluated by analyzing primary system maximum vibration amplitudes for different forcing amplitudes and frequencies. Numerical simulations establish comparisons of the ATVA results with those obtained from the classical TVA. A parametric study is developed showing the best performance conditions and this information can be useful for design purposes.
Dynamic modeling and adaptive vibration suppression of a high-speed macro-micro manipulator
Yang, Yi-ling; Wei, Yan-ding; Lou, Jun-qiang; Fu, Lei; Fang, Sheng; Chen, Te-huan
2018-05-01
This paper presents a dynamic modeling and microscopic vibration suppression for a flexible macro-micro manipulator dedicated to high-speed operation. The manipulator system mainly consists of a macro motion stage and a flexible micromanipulator bonded with one macro-fiber-composite actuator. Based on Hamilton's principle and the Bouc-Wen hysteresis equation, the nonlinear dynamic model is obtained. Then, a hybrid control scheme is proposed to simultaneously suppress the elastic vibration during and after the motor motion. In particular, the hybrid control strategy is composed of a trajectory planning approach and an adaptive variable structure control. Moreover, two optimization indices regarding the comprehensive torques and synthesized vibrations are designed, and the optimal trajectories are acquired using a genetic algorithm. Furthermore, a nonlinear fuzzy regulator is used to adjust the switching gain in the variable structure control. Thus, a fuzzy variable structure control with nonlinear adaptive control law is achieved. A series of experiments are performed to verify the effectiveness and feasibility of the established system model and hybrid control strategy. The excited vibration during the motor motion and the residual vibration after the motor motion are decreased. Meanwhile, the settling time is shortened. Both the manipulation stability and operation efficiency of the manipulator are improved by the proposed hybrid strategy.
Dynamic analysis to establish normal shock and vibration of radioactive material shipping packages
International Nuclear Information System (INIS)
Fields, S.R.
1980-01-01
A computer model, CARDS (Cask-Railcar Dynamic Simulator) was developed to provide input data for a broad range of radioactive material package-tiedown structural assessments. CARDS simulates the dynamic behavior of shipping packages and their transporters during normal transport conditions. The model will be used to identify parameters which significantly affect the normal shock and vibration environments which, in turn, provide the basis for determining the forces transmitted to the packages
International Nuclear Information System (INIS)
Mahieu, Nathalie
1992-01-01
The work reported in this research thesis aimed at characterizing micellar phases formed by some surfactants (sodium carboxylates) in aqueous solution. After some recalls on nuclear magnetic resonance dealing with spin relaxation (longitudinal relaxation, transverse relaxation, relaxation in the rotating coordinate system, and crossed relaxation), and comments on the dipolar mechanism responsible of relaxation phenomena, the author presents the methods used for relaxation parameter measurement and the data processing software issued from experiments. He presents experiments which allowed the self-diffusion coefficient to be measured, reports data processing, and addresses problems of special diffusion and of coherence transfers during diffusion measurements. Results of proton relaxation measurements are then presented and discussed. They are used to determine the micellar state of the studied carboxylates. The case of the oleate is also addressed. Measurements of carbon-13 relaxation times are reported, and exploited in terms of structural parameters by using the Relaxator software. An original method of the hetero-nuclear Overhauser method is presented, and used to assess the average distance between water molecules and micelle surface [fr
Dynamic vibrations in wind energy systems: Application to vertical axis wind turbine
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.
Rotational dynamics in supercooled water from nuclear spin relaxation and molecular simulations.
Qvist, Johan; Mattea, Carlos; Sunde, Erik P; Halle, Bertil
2012-05-28
Structural dynamics in liquid water slow down dramatically in the supercooled regime. To shed further light on the origin of this super-Arrhenius temperature dependence, we report high-precision (17)O and (2)H NMR relaxation data for H(2)O and D(2)O, respectively, down to 37 K below the equilibrium freezing point. With the aid of molecular dynamics (MD) simulations, we provide a detailed analysis of the rotational motions probed by the NMR experiments. The NMR-derived rotational correlation time τ(R) is the integral of a time correlation function (TCF) that, after a subpicosecond librational decay, can be described as a sum of two exponentials. Using a coarse-graining algorithm to map the MD trajectory on a continuous-time random walk (CTRW) in angular space, we show that the slowest TCF component can be attributed to large-angle molecular jumps. The mean jump angle is ∼48° at all temperatures and the waiting time distribution is non-exponential, implying dynamical heterogeneity. We have previously used an analogous CTRW model to analyze quasielastic neutron scattering data from supercooled water. Although the translational and rotational waiting times are of similar magnitude, most translational jumps are not synchronized with a rotational jump of the same molecule. The rotational waiting time has a stronger temperature dependence than the translation one, consistent with the strong increase of the experimentally derived product τ(R) D(T) at low temperatures. The present CTRW jump model is related to, but differs in essential ways from the extended jump model proposed by Laage and co-workers. Our analysis traces the super-Arrhenius temperature dependence of τ(R) to the rotational waiting time. We present arguments against interpreting this temperature dependence in terms of mode-coupling theory or in terms of mixture models of water structure.
Exploring of PST-TBPM in Monitoring Bridge Dynamic Deflection in Vibration
Zhang, Guojian; Liu, Shengzhen; Zhao, Tonglong; Yu, Chengxin
2018-01-01
This study adopts digital photography to monitor bridge dynamic deflection in vibration. Digital photography used in this study is based on PST-TBPM (photographing scale transformation-time baseline parallax method). Firstly, a digital camera is used to monitor the bridge in static as a zero image. Then, the digital camera is used to monitor the bridge in vibration every three seconds as the successive images. Based on the reference system, PST-TBPM is used to calculate the images to obtain the bridge dynamic deflection in vibration. Results show that the average measurement accuracies are 0.615 pixels and 0.79 pixels in X and Z direction. The maximal deflection of the bridge is 7.14 pixels. PST-TBPM is valid in solving the problem-the photographing direction not perpendicular to the bridge. Digital photography used in this study can assess the bridge health through monitoring the bridge dynamic deflection in vibration. The deformation trend curves depicted over time also can warn the possible dangers.
Hurtado Parra, Sebastian; Straus, Daniel; Iotov, Natasha; Fichera, Bryan; Gebhardt, Julian; Rappe, Andrew; Subotnik, Joseph; Kikkawa, James; Kagan, Cherie
Quantum and dielectric confinement effects in Ruddlesden-Popper 2D hybrid perovskites create excitons with a binding energy exceeding 150 meV. We exploit the large exciton binding energy to study exciton and carrier dynamics as well as electron-phonon coupling (EPC) in hybrid perovskites using absorption and photoluminescence (PL) spectroscopies. At temperatures 75 K, excitonic absorption and PL exhibit homogeneous broadening. While absorption remains homogeneous, PL becomes inhomogeneous at temperatures <75K, which we speculate is caused by the formation and subsequent dynamics of a polaronic exciton. This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences Grant DE-SC0002158 and the National Science Foundation Graduate Research Fellowship Grant DGE-1321851.
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.
Weysser, F; Puertas, A M; Fuchs, M; Voigtmann, Th
2010-07-01
We analyze the slow glassy structural relaxation as measured through collective and tagged-particle density correlation functions obtained from Brownian dynamics simulations for a polydisperse system of quasi-hard spheres in the framework of the mode-coupling theory (MCT) of the glass transition. Asymptotic analyses show good agreement for the collective dynamics when polydispersity effects are taken into account in a multicomponent calculation, but qualitative disagreement at small q when the system is treated as effectively monodisperse. The origin of the different small-q behavior is attributed to the interplay between interdiffusion processes and structural relaxation. Numerical solutions of the MCT equations are obtained taking properly binned partial static structure factors from the simulations as input. Accounting for a shift in the critical density, the collective density correlation functions are well described by the theory at all densities investigated in the simulations, with quantitative agreement best around the maxima of the static structure factor and worst around its minima. A parameter-free comparison of the tagged-particle dynamics however reveals large quantitative errors for small wave numbers that are connected to the well-known decoupling of self-diffusion from structural relaxation and to dynamical heterogeneities. While deviations from MCT behavior are clearly seen in the tagged-particle quantities for densities close to and on the liquid side of the MCT glass transition, no such deviations are seen in the collective dynamics.
da Silva, Maria Cristina Rodrigues
1998-11-01
Molecular orbital methods and laser ionization mass spectrometry measurements are used to investigate the spectroscopy and relaxation dynamics of benzaldehyde following excitation to its S2(/pi/pi/sp/*) state. Energies, equilibrium geometries and vibrational frequencies of ground and low-lying excited states of benzaldehyde neutral and cation determined by ab initio calculations provide a theoretical description of the electronic spectroscopy of benzaldehyde and of the changes occurring on excitation and ionization. The S2(/pi/pi/sp/*)[/gets]S0 excitation spectrum of jet-cooled benzaldehyde acquired using two-color laser ionization mass spectrometry techniques is interpreted with the aid of these calculations. The spectrum is dominated by the origin band and by transitions involving some of the ring modes consistent with the results of the molecular orbital calculations that indicate that the major geometric changes on excitation to S2 are located in the aromatic ring. Ten fundamental vibrations of the S2(/pi/pi/sp/*) state are assigned. The dissociation dynamics of benzaldehyde into benzene and carbon monoxide following excitation to its S2(/pi/pi/sp/*) state are investigated under jet- cooled conditions by two-color laser ionization mass spectrometry using a pump-probe technique. This experimental arrangement allows monitoring the benzaldehyde reactant and the benzene product ion signals as a function of the time delay between the excitation and ionization steps. A kinetic model is proposed to explain the observed biexponential decay of the benzaldehyde signal and the single exponential growth of the benzene product signal in terms of a sequential decay of two excited states of benzaldehyde, one of which leads to formation of benzene molecules in its lowest triplet state. Reactant disappearance and product appearance rates are determined for a number of vibronic transitions of the S2 state. They are found to increase with excitation energy without any indication
International Nuclear Information System (INIS)
Schröter, M.; Ivanov, S.D.; Schulze, J.; Polyutov, S.P.; Yan, Y.; Pullerits, T.; Kühn, O.
2015-01-01
The influence of exciton–vibrational coupling on the optical and transport properties of molecular aggregates is an old problem that gained renewed interest in recent years. On the experimental side, various nonlinear spectroscopic techniques gave insight into the dynamics of systems as complex as photosynthetic antennae. Striking evidence was gathered that in these protein–pigment complexes quantum coherence is operative even at room temperature conditions. Investigations were triggered to understand the role of vibrational degrees of freedom, beyond that of a heat bath characterized by thermal fluctuations. This development was paralleled by theory, where efficient methods emerged, which could provide the proper frame to perform non-Markovian and non-perturbative simulations of exciton–vibrational dynamics and spectroscopy. This review summarizes the state of affairs of the theory of exciton–vibrational interaction in molecular aggregates and photosynthetic antenna complexes. The focus is put on the discussion of basic effects of exciton–vibrational interaction from the stationary and dynamics points of view. Here, the molecular dimer plays a prominent role as it permits a systematic investigation of absorption and emission spectra by numerical diagonalization of the exciton–vibrational Hamiltonian in a truncated Hilbert space. An extension to larger aggregates, having many coupled nuclear degrees of freedom, becomes possible with the Multi-Layer Multi-Configuration Time-Dependent Hartree (ML-MCTDH) method for wave packet propagation. In fact it will be shown that this method allows one to approach the limit of almost continuous spectral densities, which is usually the realm of density matrix theory. Real system–bath situations are introduced for two models, which differ in the way strongly coupled nuclear coordinates are treated, as a part of the relevant system or the bath. A rather detailed exposition of the Hierarchy Equations Of Motion (HEOM
Effect of Space Vehicle Structure Vibration on Control Moment Gyroscope Dynamics
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
McCune, Matthew; Kosztin, Ioan
2013-03-01
Cellular Particle Dynamics (CPD) is a theoretical-computational-experimental framework for describing and predicting the time evolution of biomechanical relaxation processes of multi-cellular systems, such as fusion, sorting and compression. In CPD, cells are modeled as an ensemble of cellular particles (CPs) that interact via short range contact interactions, characterized by an attractive (adhesive interaction) and a repulsive (excluded volume interaction) component. The time evolution of the spatial conformation of the multicellular system is determined by following the trajectories of all CPs through numerical integration of their equations of motion. Here we present CPD simulation results for the fusion of both spherical and cylindrical multi-cellular aggregates. First, we calibrate the relevant CPD model parameters for a given cell type by comparing the CPD simulation results for the fusion of two spherical aggregates to the corresponding experimental results. Next, CPD simulations are used to predict the time evolution of the fusion of cylindrical aggregates. The latter is relevant for the formation of tubular multi-cellular structures (i.e., primitive blood vessels) created by the novel bioprinting technology. Work supported by NSF [PHY-0957914]. Computer time provided by the University of Missouri Bioinformatics Consortium.
Relaxation Dynamics of the Glass Transition in PMMA+SWCNT Composites by Temperature-Modulated DSC
Pradhan, Nihar; Iannacchione, Germano
2010-03-01
Temperature Modulated Differential Scanning Calorimeter (TMDSC) used to investigate the thermal relaxation dynamics of PMMA-Single wall carbon nanotubes (SWCNTs) through the glass transition as a function of frequency. A strong dependence of the temperature dependence peak in imaginary part of complex heat capacity (Tmax) was found during the transition from glass like to liquid like region and can be described by Arhenius law. The activation energy shows increases while the charactersistic time decreases with increasing mass fraction (φm) of SWCNTs. Decreasing of enthalpy, while heating and slowly increasing while cooling at 2.0 K/min scan rate was observed and as frequency of temperature modulation increases. There is no relative change of enthalpy in heating and cooling observed at sufficiently slow scan rate. The glass transition temperature (Tg) shows increases as a function of frequency of temperature modulation, φm of SWCNTs and with increasing scan rate. From imaginary part of heat capacity, it obvious that Tmax is not the actual glass transition temperature of pure polymer but Tmax and Tg values can be superimpose when φm of SWCNT increases in polymer.
Cheng Guan; Houjiang Zhang; Lujing Zhou; Xiping Wang
2015-01-01
A vibration testing method based on free vibration theory in a ââfreeâfreeâ 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...
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
Meer, David W.; Lewandowski, Edward J.
2010-01-01
The U.S. Department of Energy (DOE), Lockheed Martin Corporation (LM), and NASA Glenn Research Center (GRC) have been developing the Advanced Stirling Radioisotope Generator (ASRG) for use as a power system for space science missions. As part of the extended operation testing of this power system, the Advanced Stirling Convertors (ASC) at NASA GRC undergo a vibration test sequence intended to simulate the vibration history that an ASC would experience when used in an ASRG for a space mission. During these tests, a data system collects several performance-related parameters from the convertor under test for health monitoring and analysis. Recently, an additional sensor recorded the slip table position during vibration testing to qualification level. The System Dynamic Model (SDM) integrates Stirling cycle thermodynamics, heat flow, mechanical mass, spring, damper systems, and electrical characteristics of the linear alternator and controller. This Paper presents a comparison of the performance of the ASC when exposed to vibration to that predicted by the SDM when exposed to the same vibration.
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.
Dynamic characteristics of heterogeneous media in vibrational and wave processes
International Nuclear Information System (INIS)
Fedotovskij, V.S.; Sinyavskij, V.F.; Terenik, L.V.; Spirov, V.S.; Kokorev, B.V.
1986-01-01
The complex mechanic systems involving a great quantity of the same type elements, in particular, the rod systems flowed around by the one- or two-phase flow are considered as the two- or three-phase heterogeneous media with certain effective properties. Some recommendations for calculating effective properties and determining those on a base of the dynamic characteristics of various heterogeneous systems are given. (author)
Application of ESPI techniques for the study of dynamic vibrations
Krupka, Rene
2004-06-01
Full field optical measurement techniques have already entered into various fields of industrial applications covering static as well as dynamic phenomena. The electronic speckle pattern interferometry (ESPI) allows the non contact, sensitive and three dimensional measurement of displacements in the sub micron range of objects with dimensions from mm2 to m2. For dynamic and transient phenomena, the use of pulsed laser have already been reported for various applications and successfully proven for the determination of the structural response of different components. In this paper we would like to present recent developments in the field of pulsed ESPI applications where emphasis is put onto the full field measurement result. The use of a completely computer controlled system allows easy access to mode shape characterization, deformation measurements and the characterization of transient events like shock wave propagation. Recent developments of the 3D-PulseESPI technique led to a very compact and complete system with improved characteristics regarding robustness and operation. The integrated design of the illumination laser and sensors for image acquisition allows easy aiming and adjustments with respect to the object of inspection. The laser is completely computer controlled which is advantageously used in a completely automatic brake squeal inspection system, which captures the squealing signal, automatically fires the laser and provides the complete deformation map of the component under test. Examples of recent applications in the field of dynamic structure response, with an emphasis in the field of automotive applications are given.
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.
Measurement of dynamic interaction between a vibrating fuel element and its support
Energy Technology Data Exchange (ETDEWEB)
Fisher, N.J.; Tromp, J.H.; Smith, B.A.W. [Atomic Energy of Canada Limited, Chalk River, Ontario (Canada). Chalk River Labs.
1996-12-01
Flow-induced vibration of CANDU{reg_sign} fuel can result in fretting damage of the fuel and its support. A WOrk-Rate Measuring Station (WORMS) was developed to measure the relative motion and contact forces between a vibrating fuel element and its support. The fixture consists of a small piece of support structure mounted on a micrometer stage. This arrangement permits position of the support relative to the fuel element to be controlled to within {+-} {micro}m. A piezoelectric triaxial load washer is positioned between the support and micrometer stage to measure contact forces, and a pair of miniature eddy-current displacement probes are mounted on the stage to measure fuel element-to-support relative motion. WORMS has been utilized to measure dynamic contact forces, relative displacements and work-rates between a vibrating fuel element and its support. For these tests, the fuel element was excited with broadband random force excitation to simulate flow-induced vibration due to axial flow. The relationship between fuel element-to-support gap or preload (i.e., interference or negative gap) and dynamic interaction (i.e., relative motion, contact forces and work-rates) was derived. These measurements confirmed numerical simulations of in-reactor interaction predicted earlier using the VIBIC code.
Hu, Zhan; Zheng, Gangtie
2016-08-01
A combined analysis method is developed in the present paper for studying the dynamic properties of a type of geometrically nonlinear vibration isolator, which is composed of push-pull configuration rings. This method combines the geometrically nonlinear theory of curved beams and the Harmonic Balance Method to overcome the difficulty in calculating the vibration and vibration transmissibility under large deformations of the ring structure. Using the proposed method, nonlinear dynamic behaviors of this isolator, such as the lock situation due to the coulomb damping and the usual jump resulting from the nonlinear stiffness, can be investigated. Numerical solutions based on the primary harmonic balance are first verified by direct integration results. Then, the whole procedure of this combined analysis method is demonstrated and validated by slowly sinusoidal sweeping experiments with different amplitudes of the base excitation. Both numerical and experimental results indicate that this type of isolator behaves as a hardening spring with increasing amplitude of the base excitation, which makes it suitable for isolating both steady-state vibrations and transient shocks.
Free vibration of functionally graded beams and frameworks using the dynamic stiffness method
Banerjee, J. R.; Ananthapuvirajah, A.
2018-05-01
The free vibration analysis of functionally graded beams (FGBs) and frameworks containing FGBs is carried out by applying the dynamic stiffness method and deriving the elements of the dynamic stiffness matrix in explicit algebraic form. The usually adopted rule that the material properties of the FGB vary continuously through the thickness according to a power law forms the fundamental basis of the governing differential equations of motion in free vibration. The differential equations are solved in closed analytical form when the free vibratory motion is harmonic. The dynamic stiffness matrix is then formulated by relating the amplitudes of forces to those of the displacements at the two ends of the beam. Next, the explicit algebraic expressions for the dynamic stiffness elements are derived with the help of symbolic computation. Finally the Wittrick-Williams algorithm is applied as solution technique to solve the free vibration problems of FGBs with uniform cross-section, stepped FGBs and frameworks consisting of FGBs. Some numerical results are validated against published results, but in the absence of published results for frameworks containing FGBs, consistency checks on the reliability of results are performed. The paper closes with discussion of results and conclusions.
International Nuclear Information System (INIS)
Bernado, Pau; Fernandes, Miguel X.; Jacobs, Doris M.; Fiebig, Klaus; Garcia de la Torre, Jose; Pons, Miquel
2004-01-01
Many important proteins contain multiple domains connected by flexible linkers. Inter-domain motion is suggested to play a key role in many processes involving molecular recognition. Heteronuclear NMR relaxation is sensitive to motions in the relevant time scales and could provide valuable information on the dynamics of multi-domain proteins. However, the standard analysis based on the separation of global tumbling and fast local motions is no longer valid for multi-domain proteins undergoing internal motions involving complete domains and that take place on the same time scale than the overall motion.The complexity of the motions experienced even for the simplest two-domain proteins are difficult to capture with simple extensions of the classical Lipari-Szabo approach. Hydrodynamic effects are expected to dominate the motion of the individual globular domains, as well as that of the complete protein. Using Pin1 as a test case, we have simulated its motion at the microsecond time scale, at a reasonable computational expense, using Brownian Dynamic simulations on simplified models. The resulting trajectories provide insight on the interplay between global and inter-domain motion and can be analyzed using the recently published method of isotropic Reorientational Mode Dynamics which offer a way of calculating their contribution to heteronuclear relaxation rates. The analysis of trajectories computed with Pin1 models of different flexibility provides a general framework to understand the dynamics of multi-domain proteins and explains some of the observed features in the relaxation rate profile of free Pin1
Energy Technology Data Exchange (ETDEWEB)
Bernado, Pau [Institut de Biologie Structurale, Jean Pierre Ebel (France); Fernandes, Miguel X. [Universidad de Murcia, Departamento de Quimica Fisica, Facultad de Quimica (Spain); Jacobs, Doris M. [Johann Wolfgang Goethe-Universitaet Frankfurt, Institut fuer Organische Chemie und Chemische Biologie (Germany); Fiebig, Klaus [Affinium Pharmaceuticals (Canada); Garcia de la Torre, Jose [Universidad de Murcia, Departamento de Quimica Fisica, Facultad de Quimica (Spain); Pons, Miquel [Laboratori de RMN de Biomolecules, Parc Cientific de Barcelona (Spain)], E-mail: mpons@ub.edu
2004-05-15
Many important proteins contain multiple domains connected by flexible linkers. Inter-domain motion is suggested to play a key role in many processes involving molecular recognition. Heteronuclear NMR relaxation is sensitive to motions in the relevant time scales and could provide valuable information on the dynamics of multi-domain proteins. However, the standard analysis based on the separation of global tumbling and fast local motions is no longer valid for multi-domain proteins undergoing internal motions involving complete domains and that take place on the same time scale than the overall motion.The complexity of the motions experienced even for the simplest two-domain proteins are difficult to capture with simple extensions of the classical Lipari-Szabo approach. Hydrodynamic effects are expected to dominate the motion of the individual globular domains, as well as that of the complete protein. Using Pin1 as a test case, we have simulated its motion at the microsecond time scale, at a reasonable computational expense, using Brownian Dynamic simulations on simplified models. The resulting trajectories provide insight on the interplay between global and inter-domain motion and can be analyzed using the recently published method of isotropic Reorientational Mode Dynamics which offer a way of calculating their contribution to heteronuclear relaxation rates. The analysis of trajectories computed with Pin1 models of different flexibility provides a general framework to understand the dynamics of multi-domain proteins and explains some of the observed features in the relaxation rate profile of free Pin1.
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
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.
Effects of quadriceps strength after static and dynamic whole-body vibration exercise.
Bush, Jill A; Blog, Gabriel L; Kang, Jie; Faigenbaum, Avery D; Ratamess, Nicholas A
2015-05-01
Numerous studies have shown performance benefits including whole-body vibration (WBV) as a training modality or an acute exercise protocol when used as a component of the resistance training program. Some studies have indicated that performing dynamic exercises as compared with static position exercises while exposed to WBV might be beneficial; however, evidence is lacking. Thus, the purpose of this study was to determine if an acute bout of dynamic versus static squats performed during WBV results in increase in quadriceps force production by means of dynamic isokinetic knee extension and flexion exercise. Nonresistance-trained healthy young men and women (N = 21) of 18-25 years participated in 4 protocols with 2-week rest in-between. Protocol 1 consisted of 5 sets of 10 dynamic squats without vibration; Protocol 2: 5 sets of 30-second static squats without vibration; Protocol 3: 5 sets of 10 dynamic squats with 30-Hz WBV for a total of 2.5 minutes; and Protocol 4: 5 sets of 30-second static squats with 30-Hz WBV for a total of 2.5 minutes. Prestrength tests (1 set of 4 repetitions at 100° · s(-1) for the knee extension exercise) was performed within 5 minutes of starting each protocol, and poststrength testing was performed within 1 minute of completing each protocol. Strength outcomes were analyzed by repeated measures analysis of variance with a significance level set at p ≤ 0.05. A significant decrease in strength was observed after dynamic and static squats without WBV (p = 0.002); an increase in strength after dynamic squats with WBV (p = 0.003); and a decrease in strength after static squats with WBV (p = 0.003). The inclusion of WBV to dynamic resistance exercise can be an added modality to increase strength. Whole-body vibration can have varied effects in altering muscle strength in untrained individuals according to the type of resistance training performed. As a dynamic squat with WBV seems to immediately potentiate neuromuscular functioning, the
Nuclear relaxation study of the spin dynamics in a one-dimensional Heisenberg system, TMMC
International Nuclear Information System (INIS)
Bakheit, M.A.
1974-01-01
Changes in the nuclear relaxation time as a function of the magnetic field intensity in TMMC are very different wether the field direction is parallel or perpendicular to the direction of the exchange chains (vector c). In parallel field, the relaxation probability increases as the field decreases. The process of spin diffusion in a one-dimensional system is well illustrated by the changes experimentally observed. In perpendicular field, the relaxation probability is constant as far as H 0 >2kG, it clearly decreases for H 0 [fr
Dynamic stress relaxation due to cyclic variation of strain at elevated temperature
International Nuclear Information System (INIS)
Suzuki, F.
1975-01-01
The relaxation of stress which occurs when low amplitude alternating strains are superimposed on constant mean total strains is studied in this paper. Experiments were carried out on a 0.16 per cent carbon steel and an AISI 347 stainless steel at 450 0 C and 650 0 C respectively in which the decrease of axial mean stress was measured as a function of time. When even a low amplitude alternating strain was applied, the rate of stress relaxation was observed to increase. Analytical predictions based on creep and static relaxation data show fairly good agreement with experiments in the period corresponding to transient creep. (author)
Nonlinear normal vibration modes in the dynamics of nonlinear elastic systems
International Nuclear Information System (INIS)
Mikhlin, Yu V; Perepelkin, N V; Klimenko, A A; Harutyunyan, E
2012-01-01
Nonlinear normal modes (NNMs) are a generalization of the linear normal vibrations. By the Kauderer-Rosenberg concept in the regime of the NNM all position coordinates are single-values functions of some selected position coordinate. By the Shaw-Pierre concept, the NNM is such a regime when all generalized coordinates and velocities are univalent functions of a couple of dominant (active) phase variables. The NNMs approach is used in some applied problems. In particular, the Kauderer-Rosenberg NNMs are analyzed in the dynamics of some pendulum systems. The NNMs of forced vibrations are investigated in a rotor system with an isotropic-elastic shaft. A combination of the Shaw-Pierre NNMs and the Rauscher method is used to construct the forced NNMs and the frequency responses in the rotor dynamics.
Torsional vibration of crankshaft in an engine propeller nonlinear dynamical system
Zhang, X.; Yu, S. D.
2009-01-01
Theoretical and experimental studies on torsional vibration of an aircraft engine-propeller system are presented in this paper. Two system models—a rigid body model and a flexible body model, are developed for predicting torsional vibrations of the crankshaft under different engine powers and propeller pitch settings. In the flexible body model, the distributed torsional flexibility and mass moment of inertia of the crankshaft are considered using the finite element method. The nonlinear autonomous equations of motion for the engine-propeller dynamical system are established using the augmented Lagrange equations, and solved using the Runge-Kutta method after a degrees of freedom reduction scheme is applied. Experiments are carried out on a three-cylinder four-stroke engine. Both theoretical and experimental studies reveal that the crankshaft flexibility has significant influence on the system dynamical behavior.
Bonding and vibrational dynamics of a large π-conjugated molecule on a metal surface
International Nuclear Information System (INIS)
Temirov, R; Soubatch, S; Lassise, A; Tautz, F S
2008-01-01
The interplay between the substrate bonding of a large π-conjugated semiconductor molecule and the dynamical properties of the metal-organic interface is studied, employing the prototypical PTCDA/Ag(111) monolayer as an example. Both the coupling of molecular vibrations to the electron-hole-pair continuum of the metal surface and the inelastic scattering of tunnelling electrons by the molecular vibrations on their passage through the molecule are considered. The results of both types of experiment are consistent with the findings of measurements which probe the geometric and electronic structure of the adsorbate-substrate complex directly; generally speaking, they can be understood in the framework of standard theories for the electron-vibron coupling. While the experiments reported here in fact provide additional qualitative insights into the substrate bonding of our π-conjugated model molecule, their detailed quantitative understanding would require a full calculation of the dynamical interface properties, which is currently not available
International Nuclear Information System (INIS)
Kim, Sang-Myeong; Kim, Heungseob; Boo, Kwangsuck; Brennan, Michael J
2013-01-01
This paper describes an experimental study into the vibration control of a servo system comprising a servo motor and a flexible manipulator. Two modes of the system are controlled by using the servo motor and an accelerometer attached to the tip of the flexible manipulator. The control system is thus non-collocated. It consists of two electrical dynamic absorbers, each of which consists of a modal filter and, in case of an out-of-phase mode, a phase inverter. The experimental results show that each absorber acts as a mechanical dynamic vibration absorber attached to each mode and significantly reduces the settling time for the system response to a step input. (technical note)
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.
Vibration detection with 100 Hz GPS PVAT during a dynamic flight
Bischof, Christian; Schön, Steffen
2017-06-01
This investigation gives insights into real 100 Hz GPS velocity and acceleration estimates from a position, velocity, acceleration and time (PVAT) extended Kalman filter (EKF) during a highly dynamic flight trial with a Dornier Do 128-6 aircraft. We investigated the accelerations during take-off, landing and wing shaking manoeuvres in order to compare the vibration behaviour of the given aircraft determined by means of GPS against an onboard IMU. We found that 100 Hz GPS acceleration is useful for characterising vibrations and giving valuable insights during highly dynamic flights. Potential latency of 0.12 s and amplitude misestimation of up to 80% w.r.t. the reference amplitude occur that should be determined beforehand in order to correctly interpret the results.
International Nuclear Information System (INIS)
Giugni, A; Cunsolo, A
2006-01-01
We describe an experimental study of the dynamic structure factor of liquid glycerol performed by complementary inelastic techniques such as Brillouin visible, ultraviolet and x-ray scattering. The spectra have been collected as a function of both temperature and momentum transfer. The relevant hypersonic parameters are evaluated from the spectral lineshape analysis modelling the data with a simple hydrodynamic profile. The study of their frequency dependence allows us to observe the occurrence of an active structural relaxation and to measure the related timescale. We also find signatures of further relaxation processes occurring below the accessible frequency window. As a result, the dynamic window traditionally probed in spectroscopic experiments is greatly extended and partially bridges the gap between MHz and THz techniques
International Nuclear Information System (INIS)
Poveda, Ana; Asensio, Juan Luis; Martin-Pastor, Manuel; Jimenez-Barbero, Jesus
1997-01-01
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-α-N-acetyl-galactosaminyl-β-galactopyranosyl-(1 → 4)[3-O-α-fucosyl] -glucopyranoside (1), an inhibitor of astrocyte growth. In addition, 13 C-NMR relaxation data have also been recorded at both fields. The 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 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 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 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
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.
Vibrational dynamics and heat capacity of polyglycine I.
Porwal, Vikas; Misra, Radha Mohan; Tandon, Poonam; Gupta, Vishwambhar Dayal
2004-02-01
Earlier works on polyglycine I suffer from several infirmities, such as the dynamic methylene group being replaced by a mass unit and the use of poorly resolved inelastic neutron spectra, which have resulted in wrong assignments and imprecise profile of dispersion curves. In addition, the density-of-states and heat capacity variation as a function of temperature are being reported for the first time. The heat capacity is in good agreement with the measurements reported earlier by Roles and Wunderlich within a certain range (230-350 K). Deviations set in beyond this could be due to the presence of two crystalline states (I and II) in the sample used for the heat capacity measurements.
Backbone dynamics of the EIAV-Tat protein from 15N relaxation studies
International Nuclear Information System (INIS)
Ejchart, A.; Herrmann, F.; Roesch, P.; Sticht, H.; Willbold, D.
1994-01-01
The work investigates the mobility of EIAV-Tat protein backbone by measuring the relaxation parameters of the 15 N nitrogens. High degree of the flexibility, non-typical of rigid, well structured proteins was shown
Static and dynamic stability of pneumatic vibration isolators and systems of isolators
Ryaboy, Vyacheslav M.
2014-01-01
Pneumatic vibration isolation is the most widespread effective method for creating vibration-free environments that are vital for precise experiments and manufacturing operations in optoelectronics, life sciences, microelectronics, nanotechnology and other areas. The modeling and design principles of a dual-chamber pneumatic vibration isolator, basically established a few decades ago, continue to attract attention of researchers. On the other hand, behavior of systems of such isolators was never explained in the literature in sufficient detail. This paper covers a range of questions essential for understanding the mechanics of pneumatic isolation systems from both design and application perspectives. The theory and a model of a single standalone isolator are presented in concise form necessary for subsequent analysis. Then the dynamics of a system of isolators supporting a payload is considered with main attention directed to two aspects of their behavior: first, the static stability of payloads with high positions of the center of gravity; second, dynamic stability of the feedback system formed by mechanical leveling valves. The direct method of calculating the maximum stable position of the center of gravity is presented and illustrated by three-dimensional stability domains; analytic formulas are given that delineate these domains. A numerical method for feedback stability analysis of self-leveling valve systems is given, and the results are compared with the analytical estimates for a single isolator. The relation between the static and dynamic phenomena is discussed.
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.
Dynamical interactions between solute and solvent studied by nonlinear infrared spectroscopy
International Nuclear Information System (INIS)
Ohta, K.; Tominaga, K.
2006-01-01
Interactions between solute and solvent play an important role in chemical reaction dynamics and in many relaxation processes in condensed phases. Recently third-order nonlinear infrared (IR) spectroscopy has shown to be useful to investigate solute-solvent interaction and dynamics of the vibrational transition. These studies provide detailed information on the energy relaxation of the vibrationally excited state, and the time scale and the magnitude of the time correlation functions of the vibrational frequency fluctuations. In this work we have studied vibrational energy relaxation (VER) of solutions and molecular complexes by nonlinear IR spectroscopy, especially IR pump-probe method, to understand the microscopic interactions in liquids. (authors)
Zhou, Shihua; Song, Guiqiu; Sun, Maojun; Ren, Zhaohui; Wen, Bangchun
2018-01-01
In order to analyze the nonlinear dynamics and stability of a novel design for the monowheel inclined vehicle-vibration platform coupled system (MIV-VPCS) with intermediate nonlinearity support subjected to a harmonic excitation, a multi-degree of freedom lumped parameter dynamic model taking into account the dynamic interaction of the MIV-VPCS with quadratic and cubic nonlinearities is presented. The dynamical equations of the coupled system are derived by applying the displacement relationship, interaction force relationship at the contact position and Lagrange's equation, which are further discretized into a set of nonlinear ordinary differential equations with coupled terms by Galerkin's truncation. Based on the mathematical model, the coupled multi-body nonlinear dynamics of the vibration system is investigated by numerical method, and the parameters influences of excitation amplitude, mass ratio and inclined angle on the dynamic characteristics are precisely analyzed and discussed by bifurcation diagram, Largest Lyapunov exponent and 3-D frequency spectrum. Depending on different ranges of system parameters, the results show that the different motions and jump discontinuity appear, and the coupled system enters into chaotic behavior through different routes (period-doubling bifurcation, inverse period-doubling bifurcation, saddle-node bifurcation and Hopf bifurcation), which are strongly attributed to the dynamic interaction of the MIV-VPCS. The decreasing excitation amplitude and inclined angle could reduce the higher order bifurcations, and effectively control the complicated nonlinear dynamic behaviors under the perturbation of low rotational speed. The first bifurcation and chaotic motion occur at lower value of inclined angle, and the chaotic behavior lasts for larger intervals with higher rotational speed. The investigation results could provide a better understanding of the nonlinear dynamic behaviors for the dynamic interaction of the MIV-VPCS.
International Nuclear Information System (INIS)
Beretta, Gian Paolo
2006-01-01
We discuss a nonlinear model for relaxation by energy redistribution within an isolated, closed system composed of noninteracting identical particles with energy levels e i with i=1,2,...,N. The time-dependent occupation probabilities p i (t) are assumed to obey the nonlinear rate equations τ dp i /dt=-p i ln p i -α(t)p i -β(t)e i p i where α(t) and β(t) are functionals of the p i (t)'s that maintain invariant the mean energy E=Σ i=1 N e i p i (t) and the normalization condition 1=Σ i=1 N p i (t). The entropy S(t)=-k B Σ i=1 N p i (t)ln p i (t) is a nondecreasing function of time until the initially nonzero occupation probabilities reach a Boltzmann-like canonical distribution over the occupied energy eigenstates. Initially zero occupation probabilities, instead, remain zero at all times. The solutions p i (t) of the rate equations are unique and well defined for arbitrary initial conditions p i (0) and for all times. The existence and uniqueness both forward and backward in time allows the reconstruction of the ancestral or primordial lowest entropy state. By casting the rate equations in terms not of the p i 's but of their positive square roots √(p i ), they unfold from the assumption that time evolution is at all times along the local direction of steepest entropy ascent or, equivalently, of maximal entropy generation. These rate equations have the same mathematical structure and basic features as the nonlinear dynamical equation proposed in a series of papers ending with G. P. Beretta, Found. Phys. 17, 365 (1987) and recently rediscovered by S. Gheorghiu-Svirschevski [Phys. Rev. A 63, 022105 (2001);63, 054102 (2001)]. Numerical results illustrate the features of the dynamics and the differences from the rate equations recently considered for the same problem by M. Lemanska and Z. Jaeger [Physica D 170, 72 (2002)]. We also interpret the functionals k B α(t) and k B β(t) as nonequilibrium generalizations of the thermodynamic-equilibrium Massieu
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.
The dance of molecules: new dynamical perspectives on highly excited molecular vibrations.
Kellman, Michael E; Tyng, Vivian
2007-04-01
At low energies, molecular vibrational motion is described by the normal modes model. This model breaks down at higher energy, with strong coupling between normal modes and onset of chaotic dynamics. New anharmonic modes are born in bifurcations, or branchings of the normal modes. Knowledge of these new modes is obtained through the window of frequency-domain spectroscopy, using techniques of nonlinear classical dynamics. It may soon be possible to "watch" molecular rearrangement reactions spectroscopically. Connections are being made with reaction rate theories, condensed phase systems, and motions of electrons in quantum dots.
International Nuclear Information System (INIS)
Chun-Yu, Zhao; Yi-Min, Zhang; Bang-Chun, Wen
2010-01-01
We derive the non-dimensional coupling equation of two exciters, including inertia coupling, stiffness coupling and load coupling. The concept of general dynamic symmetry is proposed to physically explain the synchronisation of the two exciters, which stems from the load coupling that produces the torque of general dynamic symmetry to force the phase difference between the two exciters close to the angle of general dynamic symmetry. The condition of implementing synchronisation is that the torque of general dynamic symmetry is greater than the asymmetric torque of the two motors. A general Lyapunov function is constructed to derive the stability condition of synchronisation that the non-dimensional inertia coupling matrix is positive definite and all its elements are positive. Numeric results show that the structure of the vibrating system can guarantee the stability of synchronisation of the two exciters, and that the greater the distances between the installation positions of the two exciters and the mass centre of the vibrating system are, the stronger the ability of general dynamic symmetry is
Xu, Tengfei; Castel, Arnaud
2016-04-01
In this paper, a model, initially developed to calculate the stiffness of cracked reinforced concrete beams under static loading, is used to assess the dynamic stiffness. The model allows calculating the average inertia of cracked beams by taking into account the effect of bending cracks (primary cracks) and steel-concrete bond damage (i.e. interfacial microcracks). Free and forced vibration experiments are used to assess the performance of the model. The respective influence of bending cracks and steel-concrete bond damage on both static and dynamic responses is analyzed. The comparison between experimental and simulated deflections confirms that the effects of both bending cracks and steel-concrete bond loss should be taken into account to assess reinforced concrete stiffness under service static loading. On the contrary, comparison of experimental and calculated dynamic responses reveals that localized steel-concrete bond damages do not influence significantly the dynamic stiffness and the fundamental frequency.
Pohjola, Teemu; Schoeller, Herbert
2000-12-01
In this work, we study the spin dynamics of Mn12-acetate molecules in the regime of thermally assisted tunneling. In particular, we describe the system in the presence of a strong transverse magnetic field. Similar to recent experiments, the relaxation time/rate is found to display a series of resonances; their Lorentzian shape is found to stem from the tunneling. The dynamic susceptibility χ(ω) is calculated starting from the microscopic Hamiltonian and the resonant structure manifests itself also in χ(ω). Similar to recent results reported on another molecular magnet, Fe8, we find oscillations of the relaxation rate as a function of the transverse magnetic field when the field is directed along a hard axis of the molecules. This phenomenon is attributed to the interference of the geometrical or Berry phase. We propose susceptibility experiments to be carried out for strong transverse magnetic fields to study these oscillations and for a better resolution of the sharp satellite peaks in the relaxation rates.
Oesterling, Sven; Schalk, Oliver; Geng, Ting; Thomas, Richard D; Hansson, Tony; de Vivie-Riedle, Regina
2017-01-18
For the series furan, furfural and β-furfural we investigated the effect of substituents and their positioning on the photoinduced relaxation dynamics in a combined theoretical and experimental approach. Using time resolved photoelectron spectroscopy with a high intensity probe pulse, we can, for the first time, follow the whole deactivation process of furan through a two photon probe signal. Using the extended 2-electron 2-orbital model [Nenov et al., J. Chem. Phys., 2011, 135, 034304] we explain the formation of one central conical intersection and predict the influence of the aldehyde group of the derivatives on its geometry. This, as well as the relaxation mechanisms from photoexcitation to the final outcome was investigated using a variety of theoretical methods. Complete active space self consistent field was used for on-the-fly calculations while complete active space perturbation theory and coupled cluster theory were used to accurately describe critical configurations. Experiment and theory show the relaxation dynamics of furfural and β-furfural to be slowed down, and together they disclose an additional deactivation pathway, which is attributed to the n O lonepair state introduced with the aldehyde group.
International Nuclear Information System (INIS)
Fedotovskii, V.S.
1988-02-01
The vibration of tanks with liquid and non deformed cylindrical or spherical inclusions are considered. It is shown that for calculating dynamic characteristics of such systems it is advisable to use continual approach i.e. consider-heterogeneous media formed by liquid and weighted inclusions in it as homogeneous media with effective or vibroreological properties. On the base of the problem on vibrations of the tank, containing liquid and localized inclusions, rod assemblies vibrations are considered and relationships for the added mass and resistance coefficient determining dynamic characteristics of such systems are obtained. Considered are also liquid tank vibrations containing spherical inclusions. The results obtained are used for calculating dynamic characteristics of two-phase flow pipelines at bubble and annular flow mode. The theoretical relationships are compared with available experimental data [fr
Ribonuclease S dynamics measured using a nitrile label with 2D IR vibrational echo spectroscopy.
Bagchi, Sayan; Boxer, Steven G; Fayer, Michael D
2012-04-05
A nitrile-labeled amino acid, p-cyanophenylalanine, is introduced near the active site of the semisynthetic enzyme ribonuclease S to serve as a probe of protein dynamics and fluctuations. Ribonuclease S is the limited proteolysis product of subtilisin acting on ribonuclease A, and consists of a small fragment including amino acids 1-20, the S-peptide, and a larger fragment including residues 21-124, the S-protein. A series of two-dimensional vibrational echo experiments performed on the nitrile-labeled S-peptide and the RNase S are described. The time-dependent changes in the two-dimensional infrared vibrational echo line shapes are analyzed using the center line slope method to obtain the frequency-frequency correlation function (FFCF). The observations show that the nitrile probe in the S-peptide has dynamics that are similar to, but faster than, those of the single amino acid p-cyanophenylalanine in water. In contrast, the dynamics of the nitrile label when the peptide is bound to form ribonuclease S are dominated by homogeneous dephasing (motionally narrowed) contributions with only a small contribution from very fast inhomogeneous structural dynamics. The results provide insights into the nature of the structural dynamics of the ribonuclease S complex. The equilibrium dynamics of the nitrile labeled S-peptide and the ribonuclease S complex are also investigated by molecular dynamics simulations. The experimentally determined FFCFs are compared to the FFCFs obtained from the molecular dynamics simulations, thereby testing the capacity of simulations to determine the amplitudes and time scales of protein structural fluctuations on fast time scales under thermal equilibrium conditions.
Studies on the substrate mediated vibrational excitation of CO/Si(100) by means of SFG spectroscopy
Energy Technology Data Exchange (ETDEWEB)
Han, Xu; Lass, Kristian; Balgar, Thorsten; Hasselbrink, Eckart [Universitaet Duisburg-Essen, Fachbereich Chemie, 45117 Essen (Germany)
2009-07-01
Vibrational excitations of adsorbates play an important role in chemical reaction dynamics. In the past decade CO on solid surfaces was chosen as adequate model system for studying vibrational relaxation dynamics. Our work is focused on the energy dissipation of vibrationally excited CO adsorbed on a silicon surface by means of IR/Vis sum frequency generation (SFG) spectroscopy. Here we present studies on substrate mediated excitation of vibrational modes of CO on Si(100) induced by UV radiation. We suppose the observation of highly excited internal stretch vibrations of CO caused by hot electrons generated within the silicon substrate.
INTRODUCTION: Surface Dynamics, Phonons, Adsorbate Vibrations and Diffusion
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
Influence of intra-pigment vibrations on dynamics of photosynthetic exciton.
Sato, Yoshihiro; Doolittle, Brian
2014-11-14
We have numerically investigated the effect of an underdamped intra-pigment vibrational mode on an exciton's quantum coherence and energy transfer efficiency. Our model describes a bacteriochlorophyll a pigment-protein dimer under the conditions at which photosynthetic energy transfer occurs. The dimer is modeled using a theoretical treatment of a vibronic exciton, and its dynamics are numerically analyzed using a non-Markovian and non-perturbative method. We examined the system's response to various values of the Huang-Rhys factor, site energy difference, reorganization energy, and reorganization energy difference. We found that the inclusion of the intra-pigment vibronic mode allows for long-lived oscillatory quantum coherences to occur. This excitonic coherence is robust against static site-energy disorder. The vibrational mode also promotes exciton transfer along the site-energy landscape thus improving the overall energy transfer efficiency.
Influence of intra-pigment vibrations on dynamics of photosynthetic exciton
International Nuclear Information System (INIS)
Sato, Yoshihiro; Doolittle, Brian
2014-01-01
We have numerically investigated the effect of an underdamped intra-pigment vibrational mode on an exciton's quantum coherence and energy transfer efficiency. Our model describes a bacteriochlorophyll a pigment-protein dimer under the conditions at which photosynthetic energy transfer occurs. The dimer is modeled using a theoretical treatment of a vibronic exciton, and its dynamics are numerically analyzed using a non-Markovian and non-perturbative method. We examined the system's response to various values of the Huang-Rhys factor, site energy difference, reorganization energy, and reorganization energy difference. We found that the inclusion of the intra-pigment vibronic mode allows for long-lived oscillatory quantum coherences to occur. This excitonic coherence is robust against static site-energy disorder. The vibrational mode also promotes exciton transfer along the site-energy landscape thus improving the overall energy transfer efficiency
Influence of intra-pigment vibrations on dynamics of photosynthetic exciton
Energy Technology Data Exchange (ETDEWEB)
Sato, Yoshihiro, E-mail: sato.yoshihiro77@nihon-u.ac.jp, E-mail: ysato.colby@gmail.com; Doolittle, Brian [Department of Physics and Astronomy, Colby College, Waterville, Maine 04901 (United States)
2014-11-14
We have numerically investigated the effect of an underdamped intra-pigment vibrational mode on an exciton's quantum coherence and energy transfer efficiency. Our model describes a bacteriochlorophyll a pigment-protein dimer under the conditions at which photosynthetic energy transfer occurs. The dimer is modeled using a theoretical treatment of a vibronic exciton, and its dynamics are numerically analyzed using a non-Markovian and non-perturbative method. We examined the system's response to various values of the Huang-Rhys factor, site energy difference, reorganization energy, and reorganization energy difference. We found that the inclusion of the intra-pigment vibronic mode allows for long-lived oscillatory quantum coherences to occur. This excitonic coherence is robust against static site-energy disorder. The vibrational mode also promotes exciton transfer along the site-energy landscape thus improving the overall energy transfer efficiency.
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.
International Nuclear Information System (INIS)
Ajori, S.; Ansari, R.
2015-01-01
Functionalization of carbon nanotubes (CNTs) can be viewed as an important process by which the dispersion and solubility of CNTs in the matrices of nanocomposites are improved. Covalent functionalization can affect the mechanical behavior of CNTs. In this paper, the vibrational behavior of diethyltoluenediamines (DETDA) functionalized CNTs is investigated utilizing molecular dynamics simulations in canonical ensemble at room temperature. The models of simulations are divided into two categories of functionalized CNTs with regular and random distributions of DETDA polymers. The results demonstrate that natural frequency of functionalized CNTs is lower than that of pristine ones. Also, it is observed that buckling phenomenon occurs during vibration for functionalized CNTs with regular distribution of polymers. It is further observed that polymer mass and van der Waals (vdW) forces are responsible for frequency changes in functionalized CNTs with random and regular distribution patterns of CNTs, respectively
Dynamics and stability of transverse vibrations of nonlocal nanobeams with a variable axial load
International Nuclear Information System (INIS)
Li, C; Yu, J L; Lim, C W
2011-01-01
This paper investigates the natural frequency, steady-state resonance and stability for the transverse vibrations of a nanobeam subjected to a variable initial axial force, including axial tension and axial compression, based on nonlocal elasticity theory. It is reported that the nonlocal nanoscale has significant effects on vibration behavior, which results in a new effective nonlocal bending moment different to but dependent on the corresponding nonlocal bending moment. The effects of nonlocal nanoscale and the variation of initial axial force on the natural frequency as well as the instability regions are analyzed by the perturbation method. It concludes that both the nonlocal nanoscale and the initial tension, including static and dynamic tensions, cause an increase in natural frequency, while an initial compression causes the natural frequency to decrease. Instability regions are also greatly influenced by the nonlocal nanoscale and initial tension and they become smaller with stronger nonlocal effects or larger initial tension
Free vibration analysis of multi-span pipe conveying fluid with dynamic stiffness method
International Nuclear Information System (INIS)
Li Baohui; Gao Hangshan; Zhai Hongbo; Liu Yongshou; Yue Zhufeng
2011-01-01
Research highlights: → The dynamic stiffness method was proposed to analysis the free vibration of multi-span pipe conveying fluid. → The main advantage of the proposed method is that it can hold a high precision even though the element size is large. → The flowing fluid can weaken the pipe stiffness, when the fluid velocity increases, the natural frequencies of pipe are decreasing. - Abstract: By taking a pipe as Timoshenko beam, in this paper the original 4-equation model of pipe conveying fluid was modified by taking the dynamic effects of fluid into account. The shape function that always used in the finite element method was replaced by the exact wave solution of the modified four equations. And then the dynamic stiffness was deduced for the free vibration of pipe conveying fluid. The proposed method was validated by comparing the results of critical velocity with analytical solution for a simply supported pipe at both ends. In the example, the proposed method was applied to calculate the first three natural frequencies of a three span pipe with twelve meters long in three different cases. The results of natural frequency for the pipe conveying stationary fluid fitted well with that calculated by finite element software Abaqus. It was shown that the dynamic stiffness method can still hold high precision even though the element's size was quite large. And this is the predominant advantage of the proposed method comparing with conventional finite element method.
Li, Shuai; Long, Jinyou; Ling, Fengzi; Wang, Yanmei; Song, Xinli; Zhang, Song; Zhang, Bing
2017-07-01
The vibrational wavepacket dynamics at the very early stages of the S1-T1 intersystem crossing in photoexcited pyrimidine is visualized in real time by femtosecond time-resolved photoelectron imaging and time-resolved mass spectroscopy. A coherent superposition of the vibrational states is prepared by the femtosecond pump pulse at 315.3 nm, resulting in a vibrational wavepacket. The composition of the prepared wavepacket is directly identified by a sustained quantum beat superimposed on the parent-ion transient, possessing a frequency in accord with the energy separation between the 6a1 and 6b2 states. The dephasing time of the vibrational wavepacket is determined to be 82 ps. More importantly, the variable Franck-Condon factors between the wavepacket components and the dispersed cation vibrational levels are experimentally illustrated to identify the dark state and follow the energy-flow dynamics on the femtosecond time scale. The time-dependent intensities of the photoelectron peaks originated from the 6a1 vibrational state exhibit a clear quantum beating pattern with similar periodicity but a phase shift of π rad with respect to those from the 6b2 state, offering an unambiguous picture of the restricted intramolecular vibrational energy redistribution dynamics in the 6a1/6b2 Fermi resonance.
International Nuclear Information System (INIS)
Bertotti, G.; Basso, V.; Beatrice, C.; LoBue, M.; Magni, A.; Tiberto, P.
2001-01-01
An overview is given of the present understanding of hysteresis phenomena in magnetic materials. The problem is addressed from three approximate viewpoints: the connection between rate-independent hysteresis and micromagnetics; the modifications brought into this picture by thermal relaxation effects; the role of rate-dependent magnetization mechanisms, like eddy-current-damped domain wall motion
Interfacial effects revealed by ultrafast relaxation dynamics in BiFeO 3 / YBa 2 Cu 3 O 7 bilayers
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.
Interfacial effects revealed by ultrafast relaxation dynamics in BiFeO 3 / YBa 2 Cu 3 O 7 bilayers
Springer, D.; Nair, Saritha K.; He, Mi; Lu, C. L.; Cheong, S. A.; Wu, Tao; Panagopoulos, C.; Chia, Elbert E. M.; Zhu, Jian-Xin
2016-01-01
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.
Vibrational dynamics and band structure of methyl-terminated Ge(111)
International Nuclear Information System (INIS)
th Street, Chicago, Illinois 60637 (United States))" data-affiliation=" (The James Franck Institute and Department of Chemistry, The University of Chicago, 929 E. 57th Street, Chicago, Illinois 60637 (United States))" >Hund, Zachary M.; th Street, Chicago, Illinois 60637 (United States))" data-affiliation=" (The James Franck Institute and Department of Chemistry, The University of Chicago, 929 E. 57th Street, Chicago, Illinois 60637 (United States))" >Nihill, Kevin J.; th Street, Chicago, Illinois 60637 (United States))" data-affiliation=" (The James Franck Institute and Department of Chemistry, The University of Chicago, 929 E. 57th Street, Chicago, Illinois 60637 (United States))" >Sibener, S. J.; Campi, Davide; Bernasconi, M.; Wong, Keith T.; Lewis, Nathan S.; Benedek, G.
2015-01-01
A combined synthesis, experiment, and theory approach, using elastic and inelastic helium atom scattering along with ab initio density functional perturbation theory, has been used to investigate the vibrational dynamics and band structure of a recently synthesized organic-functionalized semiconductor interface. Specifically, the thermal properties and lattice dynamics of the underlying Ge(111) semiconductor crystal in the presence of a commensurate (1 × 1) methyl adlayer were defined for atomically flat methylated Ge(111) surfaces. The mean-square atomic displacements were evaluated by analysis of the thermal attenuation of the elastic He diffraction intensities using the Debye-Waller model, revealing an interface with hybrid characteristics. The methyl adlayer vibrational modes are coupled with the Ge(111) substrate, resulting in significantly softer in-plane motion relative to rigid motion in the surface normal. Inelastic helium time-of-flight measurements revealed the excitations of the Rayleigh wave across the surface Brillouin zone, and such measurements were in agreement with the dispersion curves that were produced using density functional perturbation theory. The dispersion relations for H-Ge(111) indicated that a deviation in energy and lineshape for the Rayleigh wave was present along the nearest-neighbor direction. The effects of mass loading, as determined by calculations for CD 3 -Ge(111), as well as by force constants, were less significant than the hybridization between the Rayleigh wave and methyl adlayer librations. The presence of mutually similar hybridization effects for CH 3 -Ge(111) and CH 3 -Si(111) surfaces extends the understanding of the relationship between the vibrational dynamics and the band structure of various semiconductor surfaces that have been functionalized with organic overlayers
Vibrational dynamics and band structure of methyl-terminated Ge(111)
Energy Technology Data Exchange (ETDEWEB)
Hund, Zachary M.; Nihill, Kevin J.; Sibener, S. J., E-mail: s-sibener@uchicago.edu [The James Franck Institute and Department of Chemistry, The University of Chicago, 929 E. 57" t" h Street, Chicago, Illinois 60637 (United States); Campi, Davide; Bernasconi, M. [Dipartimento di Scienza dei Materiali, Universita di Milano-Bicocca, Via Cozzi 53, 20125 Milano (Italy); Wong, Keith T.; Lewis, Nathan S. [Division of Chemistry and Chemical Engineering, Beckman Institute and Kavli Nanoscience Institute, California Institute of Technology, 210 Noyes Laboratory, 127-72, Pasadena, California 91125 (United States); Benedek, G. [Dipartimento di Scienza dei Materiali, Universita di Milano-Bicocca, Via Cozzi 53, 20125 Milano (Italy); Donostia International Physics Center (DIPC), Universidad del País Vasco (EHU), 20018 Donostia/San Sebastian (Spain)
2015-09-28
A combined synthesis, experiment, and theory approach, using elastic and inelastic helium atom scattering along with ab initio density functional perturbation theory, has been used to investigate the vibrational dynamics and band structure of a recently synthesized organic-functionalized semiconductor interface. Specifically, the thermal properties and lattice dynamics of the underlying Ge(111) semiconductor crystal in the presence of a commensurate (1 × 1) methyl adlayer were defined for atomically flat methylated Ge(111) surfaces. The mean-square atomic displacements were evaluated by analysis of the thermal attenuation of the elastic He diffraction intensities using the Debye-Waller model, revealing an interface with hybrid characteristics. The methyl adlayer vibrational modes are coupled with the Ge(111) substrate, resulting in significantly softer in-plane motion relative to rigid motion in the surface normal. Inelastic helium time-of-flight measurements revealed the excitations of the Rayleigh wave across the surface Brillouin zone, and such measurements were in agreement with the dispersion curves that were produced using density functional perturbation theory. The dispersion relations for H-Ge(111) indicated that a deviation in energy and lineshape for the Rayleigh wave was present along the nearest-neighbor direction. The effects of mass loading, as determined by calculations for CD{sub 3}-Ge(111), as well as by force constants, were less significant than the hybridization between the Rayleigh wave and methyl adlayer librations. The presence of mutually similar hybridization effects for CH{sub 3}-Ge(111) and CH{sub 3}-Si(111) surfaces extends the understanding of the relationship between the vibrational dynamics and the band structure of various semiconductor surfaces that have been functionalized with organic overlayers.
Zhao, Yinjian
2017-09-01
Aiming at a high simulation accuracy, a Particle-Particle (PP) Coulombic molecular dynamics model is implemented to study the electron-ion temperature relaxation. In this model, the Coulomb's law is directly applied in a bounded system with two cutoffs at both short and long length scales. By increasing the range between the two cutoffs, it is found that the relaxation rate deviates from the BPS theory and approaches the LS theory and the GMS theory. Also, the effective minimum and maximum impact parameters (bmin* and bmax*) are obtained. For the simulated plasma condition, bmin* is about 6.352 times smaller than the Landau length (bC), and bmax* is about 2 times larger than the Debye length (λD), where bC and λD are used in the LS theory. Surprisingly, the effective relaxation time obtained from the PP model is very close to the LS theory and the GMS theory, even though the effective Coulomb logarithm is two times greater than the one used in the LS theory. Besides, this work shows that the PP model (commonly known as computationally expensive) is becoming practicable via GPU parallel computing techniques.
Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode
Czech Academy of Sciences Publication Activity Database
Bludský, Ota; Nachtigall, Petr; Špirko, Vladimír
2011-01-01
Roč. 76, č. 6 (2011), s. 669-682 ISSN 0010-0765 R&D Projects: GA MŠk LC512; GA ČR GAP208/11/0436; GA MŠk(CZ) ME10032 Grant - others:GA MŠk(CZ) KONTAKT-II(LH)-CH022 Institutional research plan: CEZ:AV0Z40550506 Keywords : adsorption of CO2 * vibrational dynamics * DFT calculations Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 1.283, year: 2011
International Nuclear Information System (INIS)
Huo, L.S.; Zeng, J.F.; Wang, W.H.; Liu, C.T.; Yang, Y.
2013-01-01
Starting from the nanoscale structural heterogeneities intrinsic to metallic glasses (MGs), here we show that there are two concurrent contributions to their microscale quasi-static shear modulus G I : one (μ) is related to the atomic bonding strength of solid-like regions and the other (G II ) to the change in the possible configurations of liquid-like regions (dynamic relaxation). Through carefully designed high-rate nanoscale indentation tests, a simple constitutive relation (μ = G I + G II ) is experimentally verified. On a fundamental level, our current work provides a structure–property correlation that may be applicable to a wide range of glassy materials
Laus, Sabrina; Sour, Angélique; Ruloff, Robert; Tóth, Eva; Merbach, André E
2005-05-06
The EPTPA5) chelate, which ensures fast water exchange in GdIII complexes, has been coupled to three different generations (5, 7, and 9) of polyamidoamine (PAMAM) dendrimers through benzylthiourea linkages (H5EPTPA = ethylenepropylenetriamine-N,N,N',N'',N''-pentaacetic acid). The proton relaxivities measured at pH 7.4 for the dendrimer complexes G5-(GdEPTPA)111, G7-(GdEPTPA)253 and G9-(GdEPTPA)1157 decrease with increasing temperature, indicating that, for the first time for dendrimers, slow water exchange does not limit relaxivity. At a given field and temperature, the relaxivity increases from G5 to G7, and then slightly decreases for G9 (r1 = 20.5, 28.3 and 27.9 mM(-1) s(-1), respectively, at 37 degrees C, 30 MHz). The relaxivities show a strong and reversible pH dependency for all three dendrimer complexes. This originates from the pH-dependent rotational dynamics of the dendrimer skeleton, which was evidenced by a combined variable-temperature and multiple-field 17O NMR and 1H relaxivity study performed at pH 6.0 and 9.9 on G5-(GdEPTPA)111. The longitudinal 17O and 1H relaxation rates of the dendrimeric complex are strongly pH-dependent, whereas they are not for the [Gd(EPTPA)(H2O)]2- monomer chelate. The longitudinal 17O and 1H relaxation rates have been analysed by the Lipari-Szabo spectral density functions and correlation times have been calculated for the global motion of the entire macromolecule (tau(gO)) and the local motion of the GdIII chelates on the surface (tau(lO)), correlated by means of an order parameter S2. The dendrimer complex G5-(GdEPTPA)111 has a considerably higher tau(gO) under acidic than under basic conditions (tau(298)gO = 4040 ps and 2950 ps, respectively), while local motions are less influenced by pH (tau(298)lO = 150 and 125 ps). The order parameter, characterizing the rigidity of the macromolecule, is also higher at pH 6.0 than at pH 9.9 (S2 = 0.43 vs 0.36, respectively). The pH dependence of the global correlation time can be
Effect of vibrational excitation on the dynamics of ion-molecule reactions
International Nuclear Information System (INIS)
Anderson, S.L.
1981-11-01
A new experimental technique for the study of vibrational effects on ion-molecule reaction cross sections is described. Vibrational and collision energy dependent cross sections are presented for proton and H atom transfer, charge transfer and collision induced dissociation reactions in various isotopic H 2 + + H 2 systems. Charge and proton transfer cross sections are presented for the reactions of H 2 + and D 2 + with Ar, N 2 , CO, and O 2 . All the reactions are shown to be highly influenced by avoided crossings between the ground and first excited potential energy surfaces. Because of the nature of the crossings, vibrational motion of the systems can cause both adiabatic and non-adiabatic behavior of the system. This makes the vibrational dependences of the various cross sections a very sensitive probe of the dynamics of the collisions particularly, their behavior in the region of the crossings. Evidence is seen for charge transfer between reagents as they approach each other, transition to and in some cases reactions on excited potential energy surfaces, competition between different channels, and strong coupling of proton and charge transfer channels which occurs only for two of the systems studied (H 2 + + Ar, N 2 ). Oscillatory structure is observed in the collision energy dependence of the endoergic H 2 + (v = 0) + Ar charge transfer reaction for the first time, and a simple model which is commonly used for atom-atom charge transfer is used to fit the peaks. Finally a simple model is used to assess the importance of energy resonance and Franck-Condon effects on molecular charge transfer
Ultrafast Relaxation Dynamics of the Optical Nonlinearity in Nanometric Gold Particles
International Nuclear Information System (INIS)
Puech, K.; Blau, W.J.
2001-01-01
Measurements of the resonantly enhanced, third-order nonlinear optical properties of gold nanostructures exhibiting reduced charge-carrier mobility in three dimensions were performed with a number of ultrafast nonlinear optical techniques. The size of the particles investigated was varied between 5 and 40 nm. The magnitude of the nonlinear susceptibility is of the order of 5.10 -16 m 2 V -2 at resonance and an order of magnitude lower off-resonance. The response time of the nonlinearity is found to be extremely fast and could not be resolved in the experiments undertaken here. The only statement that can be made in this regard is that the phase relaxation time is of the order of or less than 20 fs while the energy relaxation time is of the order of or less than 75 fs
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.
Nuclear quantum many-body dynamics: from collective vibrations to heavy-ion collisions
International Nuclear Information System (INIS)
Simenel, Cedric
2012-01-01
This report gives a summary of my research on nuclear dynamics during the past ten years. The choice of this field has been motivated by the desire to understand the physics of complex systems obeying quantum mechanics. In particular, the interplay between collective motion and single-particle degrees of freedom is a source of complex and fascinating behaviours. For instance, giant resonances are characterised by a collective vibration of many nucleons, but their decay may occur by the emission of a single nucleon. Another example could be taken from the collision of nuclei where the transfer of few nucleons may have a strong impact on the formation of a compound system is non trivial. To describe these complex systems, one needs to solve the quantum many-body problem. The description of the dynamics of composite systems can be very challenging, especially when two such systems interact. An important goal of nuclear physics is to find a unified way to describe the dynamics of nuclear systems. Ultimately, the same theoretical model should be able to describe vibrations, rotations, fission, all the possible outcomes of heavy-ion collisions (elastic and inelastic scattering, particle transfer, fusion, and multifragmentation), and even the dynamics of neutron star crust. This desire for a global approach to nuclear dynamics has strongly influenced my research activities. In particular, all the numerical applications presented in this report have been obtained from few numerical codes solving equations derived from the same variational principle. Beside the quest for a unified model of nuclear dynamics, possible applications of heavy-ion collisions such as the formation of new nuclei is also a strong motivation for the experimental and theoretical studies of reaction mechanisms. This report is not a review article, but should be considered as a reading guide of the main papers my collaborators and myself have published. It also gives the opportunity to detail some
Strate, Anne; Neumann, Jan; Overbeck, Viviane; Bonsa, Anne-Marie; Michalik, Dirk; Paschek, Dietmar; Ludwig, Ralf
2018-05-01
We report a concerted theoretical and experimental effort to determine the reorientational dynamics as well as hydrogen bond lifetimes for the doubly ionic hydrogen bond +OH⋯O- in the ionic liquid (2-hydroxyethyl)trimethylammonium bis(trifluoromethylsulfonyl)imide [Ch][NTf2] by using a combination of NMR relaxation time experiments, density functional theory (DFT) calculations, and molecular dynamics (MD) simulations. Due to fast proton exchange, the determination of rotational correlation times is challenging. For molecular liquids, 17O-enhanced proton relaxation time experiments have been used to determine the rotational correlation times for the OH vectors in water or alcohols. As an alternative to those expensive isotopic substitution experiments, we employed a recently introduced approach which is providing access to the rotational dynamics from a single NMR deuteron quadrupolar relaxation time experiment. Here, the deuteron quadrupole coupling constants (DQCCs) are obtained from a relation between the DQCC and the δ1H proton chemical shifts determined from a set of DFT calculated clusters in combination with experimentally determined proton chemical shifts. The NMR-obtained rotational correlation times were compared to those obtained from MD simulations and then related to viscosities for testing the applicability of popular hydrodynamic models. In addition, hydrogen bond lifetimes were derived, using hydrogen bond population correlation functions computed from MD simulations. Here, two different time domains were observed: The short-time contributions to the hydrogen lifetimes and the reorientational correlation times have roughly the same size and are located in the picosecond range, whereas the long-time contributions decay with relaxation times in the nanosecond regime and are related to rather slow diffusion processes. The computed average hydrogen bond lifetime is dominated by the long-time process, highlighting the importance and longevity of
Quantum efficiency and excited-state relaxation dynamics in neodymium-doped phosphate laser glasses
International Nuclear Information System (INIS)
Caird, J.A.; Ramponi, A.J.; Staver, P.R.
1991-01-01
Radiometrically calibrated spectroscopic techniques employing an integrating-sphere detection system have been used to determine the fluorescence quantum efficiencies for two commercially available Nd 3+ -doped phosphate laser glasses, LG-750 and LG-760. Quantum efficiencies and fluorescence lifetimes were measured for samples with various neodymium concentrations. It is shown that the effects of concentration quenching are accurately described when both resonant nonradiative excitation hopping (the Burshtein model) and annihilation by cross relaxation are accounted for by Foerster--Dexter dipole--dipole energy-transfer theory. The Foerster--Dexter critical range for nonradiative excitation hopping was found to be R DD =11 A, while the critical range for cross relaxation was close to R DA =4 A in these glasses. The quantum efficiency at low Nd 3+ concentrations was (92±5)%, implying a nonradiative relaxation rate of 210±150 s -1 for isolated ions. Improved values for the radiative lifetimes and the stimulated emission cross sections for these glasses were also deduced from the measurements
International Nuclear Information System (INIS)
Plattner, Nuria; Meuwly, Markus
2014-01-01
Vibrational frequency shifts of H 2 in clathrate hydrates are important to understand the properties and elucidate details of the clathrate structure. Experimental spectra of H 2 in clathrate hydrates have been measured for different clathrate compositions, temperatures, and pressures. In order to establish reliable relationships between the clathrate structure, dynamics, and observed frequencies, calculations of vibrational frequency shifts in different clathrate environments are required. In this study, a combination of classical molecular dynamics simulations, electronic structure calculations, and quantum dynamical simulation is used to calculate relative vibrational frequencies of H 2 in clathrate hydrates. This approach allows us to assess dynamical effects and simulate the change of vibrational frequencies with temperature and pressure. The frequency distributions of the H 2 vibrations in the different clathrate cage types agree favorably with experiment. Also, the simulations demonstrate that H 2 in the 5 12 cage is more sensitive to the details of the environment and to quantum dynamical effects, in particular when the cage is doubly occupied. We show that for the 5 12 cage quantum effects lead to frequency increases and double occupation is unlikely. This is different for the 5 12 6 4 cages for which higher occupation numbers than one H 2 per cage are likely
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.
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.
Free Vibration Analysis for Shells of Revolution Using an Exact Dynamic Stiffness Method
Directory of Open Access Journals (Sweden)
Xudong Chen
2016-01-01
Full Text Available An exact generalised formulation for the free vibration of shells of revolution with general shaped meridians and arbitrary boundary conditions is introduced. Starting from the basic shell theories, the vibration governing equations are obtained in the Hamilton form, from which dynamic stiffness is computed using the ordinary differential equations solver COLSYS. Natural frequencies and modes are determined by employing the Wittrick-Williams (W-W algorithm in conjunction with the recursive Newton’s method, thus expanding the applications of the abovementioned techniques from one-dimensional skeletal structures to two-dimensional shells of revolution. A solution for solving the number of clamped-end frequencies J0 in the W-W algorithm is presented for both uniform and nonuniform shell segment members. Based on these theories, a FORTRAN program is written. Numerical examples on circular cylindrical shells, hyperboloidal cooling tower shells, and spherical shells are given, and error analysis is performed. The convergence of the proposed method on J0 is verified, and comparisons with frequencies from existing literature show that the dynamic stiffness method is robust, reliable, and accurate.
Study of V-OTDR stability for dynamic strain measurement in piezoelectric vibration
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.
Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics
International Nuclear Information System (INIS)
Deyne, Andy Van Yperen-De; Pauwels, Ewald; Ghysels, An; Waroquier, Michel; Van Speybroeck, Veronique; Hemelsoet, Karen; De Meyer, Thierry; De Clerck, Karen
2014-01-01
A Fourier-based method is presented to relate changes of the molecular structure during a molecular dynamics simulation with fluctuations in the electronic excitation energy. The method implies sampling of the ground state potential energy surface. Subsequently, the power spectrum of the velocities is compared with the power spectrum of the excitation energy computed using time-dependent density functional theory. Peaks in both spectra are compared, and motions exhibiting a linear or quadratic behavior can be distinguished. The quadratically active motions are mainly responsible for the changes in the excitation energy and hence cause shifts between the dynamic and static values of the spectral property. Moreover, information about the potential energy surface of various excited states can be obtained. The procedure is illustrated with three case studies. The first electronic excitation is explored in detail and dominant vibrational motions responsible for changes in the excitation energy are identified for ethylene, biphenyl, and hexamethylbenzene. The proposed method is also extended to other low-energy excitations. Finally, the vibrational fingerprint of the excitation energy of a more complex molecule, in particular the azo dye ethyl orange in a water environment, is analyzed
Experimental Investigations on the Dynamic Behaviour of O-Type Wire-Cable Vibration Isolators
Directory of Open Access Journals (Sweden)
Hong-Xia Wang
2015-01-01
Full Text Available A series of periodic loading experiments were carried out on the O-type wire-cable vibration isolators. The isolators were loaded under shear, roll, and tension-compression loadings. When subjected to shear and roll loads, the restoring force-deformation curves generated by the isolators formed symmetric hysteresis loops. However, when the isolators were loaded with tension-compression loads, the isolator produced asymmetric hysteresis loops. It is found through the experiment that the dynamic characteristics of the isolator are determined by the loading amplitude as well as the geometric parameters of the isolator while they are almost independent of loading frequency within the testing frequency range. Based on the experimental data, the dynamic response of the isolator was modeled by a modified normalized Bouc-Wen model. The parameters of this model were identified through an identification procedure that does not involve any nonlinear iterative algorithms. Comparison between the identification results and the experimental data suggests that the identification method is effective. With the model and the identified parameters, the frequency response of an O-type wire-cable vibration isolator-mass system was evaluated. Typical nonlinear response behaviors were found when the isolator was used in tension-compression mode while the response appears to be similar to that of a linear system when the isolator was used in shear and roll mode.
International Nuclear Information System (INIS)
Nishimura, Tamio; Gianturco, Franco A.
2002-01-01
We report the quantum dynamical close-coupling equations relevant for vibrationally inelastic processes in low-energy collisions between a beam of positrons and the CH 4 molecule in the gas phase. The interaction potential is described in detail and we report also our numerical technique for solving the scattering equations. The cross sections are obtained for the excitations of all the modes of the title molecule and are compared both with simpler computational approximations and with the recent experiments for the two distinct energy regions that correspond to the combined symmetric and antisymmetric stretching modes and to twisting and scissoring modes, respectively. Our calculations reproduce well the shape and the values of the experimental findings and give useful insights into the microscopic dynamics for molecular excitation processes activated by low-energy positron scattering
Pal, P.; Ghosh, A.
2016-07-01
In this paper, we have studied the dynamics and relaxation of charge carriers in poly(methylmethacrylate)-lithium salt based polymer electrolytes plasticized with ethylene carbonate. Structural and thermal properties have been examined using X-ray diffraction and differential scanning calorimetry, respectively. We have analyzed the complex conductivity spectra by using power law model coupled with the contribution of electrode polarization at low frequencies and high temperatures. The temperature dependence of the ionic conductivity and crossover frequency exhibits Vogel-Tammann-Fulcher type behavior indicating a strong coupling between the ionic and the polymer chain segmental motions. The scaling of the ac conductivity indicates that relaxation dynamics of charge carriers follows a common mechanism for all temperatures and ethylene carbonate concentrations. The analysis of the ac conductivity also shows the existence of a nearly constant loss in these polymer electrolytes at low temperatures and high frequencies. The fraction of free anions and ion pairs in polymer electrolyte have been obtained from the analysis of Fourier transform infrared spectra. It is observed that these quantities influence the behavior of the composition dependence of the ionic conductivity.
Energy Technology Data Exchange (ETDEWEB)
Pal, P.; Ghosh, A., E-mail: sspag@iacs.res.in [Department of Solid State Physics, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032 (India)
2016-07-28
In this paper, we have studied the dynamics and relaxation of charge carriers in poly(methylmethacrylate)-lithium salt based polymer electrolytes plasticized with ethylene carbonate. Structural and thermal properties have been examined using X-ray diffraction and differential scanning calorimetry, respectively. We have analyzed the complex conductivity spectra by using power law model coupled with the contribution of electrode polarization at low frequencies and high temperatures. The temperature dependence of the ionic conductivity and crossover frequency exhibits Vogel-Tammann-Fulcher type behavior indicating a strong coupling between the ionic and the polymer chain segmental motions. The scaling of the ac conductivity indicates that relaxation dynamics of charge carriers follows a common mechanism for all temperatures and ethylene carbonate concentrations. The analysis of the ac conductivity also shows the existence of a nearly constant loss in these polymer electrolytes at low temperatures and high frequencies. The fraction of free anions and ion pairs in polymer electrolyte have been obtained from the analysis of Fourier transform infrared spectra. It is observed that these quantities influence the behavior of the composition dependence of the ionic conductivity.
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.
Energy Technology Data Exchange (ETDEWEB)
Zhu, Bo; Zhao, Hongwei, E-mail: hwzhao@jlu.edu.cn, E-mail: khl69@163.com; Zhao, Dan; Zhang, Peng; Yang, Yihan; Han, Lei [School of Mechanical Science and Engineering, Jilin University, 5988 Renmin Street, Changchun, Jilin 130025 (China); Kui, Hailin, E-mail: hwzhao@jlu.edu.cn, E-mail: khl69@163.com [School of Transportation, Jilin University, 5988 Renmin Street, Changchun, Jilin 130025 (China)
2016-03-15
It has always been a critical issue to understand the material removal behavior of Vibration-Assisted Machining (VAM), especially on atomic level. To find out the effects of vibration frequency on material removal response, a three-dimensional molecular dynamics (MD) model has been established in this research to investigate the effects of scratched groove, crystal defects on the surface quality, comparing with the Von Mises shear strain and tangential force in simulations during nano-scratching process. Comparisons are made among the results of simulations from different vibration frequency with the same scratching feed, depth, amplitude and crystal orientation. Copper potential in this simulation is Embedded-Atom Method (EAM) potential. Interaction between copper and carbon atoms is Morse potential. Simulational results show that higher frequency can make groove smoother. Simulation with high frequency creates more dislocations to improve the machinability of copper specimen. The changing frequency does not have evident effects on Von Mises shear strain. Higher frequency can decrease the tangential force to reduce the consumption of cutting energy and tool wear. In conclusion, higher vibration frequency in VAM on mono-crystalline copper has positive effects on surface finish, machinablility and tool wear reduction.
Xu, Jianhua; Chen, Binbin; Callis, Patrik Robert; Muiño, Pedro L; Rozeboom, Henriette J; Broos, Jaap; Toptygin, Dmitri; Brand, Ludwig; Knutson, Jay R
2015-01-01
Time Dependent Fluorescence Stokes (emission wavelength) Shifts (TDFSS) from tryptophan (Trp) following sub-picosecond excitation are increasingly used to investigate protein dynamics, most recently enabling active research interest into water dynamics near the surface of proteins. Unlike many
Crossover from Rouse dynamics to the α-relaxation in poly(vinyl ...
Indian Academy of Sciences (India)
directly at the structure factor peak [1–3], is subject to the same universalities as ... Recently, molecular dynamics simulations [11] as well as mode coupling theory ..... appears to relate to the internal dynamics within the Gaussian blobs.
International Nuclear Information System (INIS)
Rong Bao; Rui Xiaoting; Tao Ling
2012-01-01
In this paper, a dynamic modeling method and an active vibration control scheme for a smart flexible four-bar linkage mechanism featuring piezoelectric actuators and strain gauge sensors are presented. The dynamics of this smart mechanism is described by the Discrete Time Transfer Matrix Method of Multibody System (MS-DTTMM). Then a nonlinear fuzzy neural network control is employed to suppress the vibration of this smart mechanism. For improving the dynamic performance of the fuzzy neural network, a genetic algorithm based on the MS-DTTMM is designed offline to tune the initial parameters of the fuzzy neural network. The MS-DTTMM avoids the global dynamics equations of the system, which results in the matrices involved are always very small, so the computational efficiency of the dynamic analysis and control system optimization can be greatly improved. Formulations of the method as well as a numerical simulation are given to demonstrate the proposed dynamic method and control scheme.
Rong, Bao; Rui, Xiaoting; Lu, Kun; Tao, Ling; Wang, Guoping; Ni, Xiaojun
2018-05-01
In this paper, an efficient method of dynamics modeling and vibration control design of a linear hybrid multibody system (MS) is studied based on the transfer matrix method. The natural vibration characteristics of a linear hybrid MS are solved by using low-order transfer equations. Then, by constructing the brand-new body dynamics equation, augmented operator and augmented eigenvector, the orthogonality of augmented eigenvector of a linear hybrid MS is satisfied, and its state space model expressed in each independent model space is obtained easily. According to this dynamics model, a robust independent modal space-fuzzy controller is designed for vibration control of a general MS, and the genetic optimization of some critical control parameters of fuzzy tuners is also presented. Two illustrative examples are performed, which results show that this method is computationally efficient and with perfect control performance.
Czech Academy of Sciences Publication Activity Database
Levy, Yoann; Derrien, Thibault; Bulgakova, Nadezhda M.; Gurevich, E.L.; Mocek, Tomáš
2016-01-01
Roč. 374, Jun (2016), s. 157-164 ISSN 0169-4332 R&D Projects: GA MŠk ED2.1.00/01.0027 Grant - others:HILASE(XE) CZ.1.05/2.1.00/01.0027; OP VK 6(XE) CZ.1.07/2.3.00/20.0143; OP VK 6(XE) CZ.1.07/2.3.00/20.0143 Institutional support: RVO:68378271 Keywords : LIPSS * modulated temperature relaxation * two-temperature model * nano-melting Subject RIV: BH - Optics, Masers, Lasers Impact factor: 3.387, year: 2016
Structural and dynamical characterization of piroxicam by 1H- and 13C-NMR relaxation studies
International Nuclear Information System (INIS)
Rossi, C.; Casini, A.; Picchi, M.P.; Laschi, F.; Calabria, A.; Marcolongo, R.
1987-01-01
Carbon spin-lattice relaxation rates of anti-inflammatory drug, piroxicam, have been measured. These results have been used in determining the reorientational rates of the proton carbon vectors. An analysis of internal motions within the pyridinyl moiety of piroxicam was carried out. Selective proton-carbon nuclear Overhauser effect (NOE) measurements were made in order to determine the solution structure of piroxicam. The effect of indirect NOE arising from exchangeable protons has been analyzed and considered. 20 refs.; 4 figs.; 3 tabs
Analysis of the backbone dynamics of capsicein using 15N NMR relaxation rate measurements
International Nuclear Information System (INIS)
Van Heijenoort, C.; Bouaziz, S.; Guittet, E.
1994-01-01
15 N relaxation times T 1 and T 1ρ , and heteronuclear steady state nOes, were measured on capsicein, a 98 residue protein. The classical analysis of these data using directly the Lipari and Szabo formalism was shown to give incoherent results, probably due to the presence of a slow exchange along the whole protein. This global exchange broadening made the usual preliminary evaluation of the overall correlation time of capsicein using the Lipari and Szabo expression for the spectral densities impossible. (authors). 2 figs., 23 refs
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.
Hazell, Tom J; Kenno, Kenji A; Jakobi, Jennifer M
2010-07-01
The purpose of this investigation was to examine if the addition of a light external load would enhance whole-body vibration (WBV)-induced increases in muscle activity during dynamic squatting in 4 leg muscles. Thirteen recreationally active male university students performed a series of dynamic squats (unloaded with no WBV, unloaded with WBV, loaded with no WBV, and loaded with WBV). The load was set to 30% of body mass and WBV included 25-, 35-, and 45-Hz frequencies with 4-mm amplitude. Muscle activity was recorded with surface electromyography (EMG) on the vastus lateralis (VL), biceps femoris (BF), tibialis anterior (TA), and gastrocnemius (GC) and is reported as EMGrms (root mean square) normalized to %maximal voluntary exertion. During unloaded dynamic squats, exposure to WBV (45 Hz) significantly (p squat exercise in all muscles but decreased the TA. This loaded level of muscle activity was further increased with WBV (45 Hz) in all muscles. The WBV-induced increases in muscle activity in the loaded condition (approximately 3.5%) were of a similar magnitude to the WBV-induced increases during the unloaded condition (approximately 2.5%) demonstrating the addition of WBV to unloaded or loaded dynamic squatting results in an increase in muscle activity. These results demonstrate the potential effectiveness of using external loads with exposure to WBV.
Crossover from Rouse dynamics to the α- relaxation in a poly(vinyl ethylene)
International Nuclear Information System (INIS)
Arbe, A.; Colmenero, J.; Richter, D.; Monkenbusch, M.; Willner, L.; Farago, B.
2004-01-01
By means of neutron spin echo (NSE) we have explored the dynamics of poly(vinyl ethylene) on length scales covering Rouse dynamics and below. The results establish the simultaneous existence of a generic sublinear diffusion regime which underlies the α-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 dynamics may thus be identified with subdiffusive motions occurring within these Gaussian blobs. (author)
Li, Yingmin; Wang, Jiaxi; Clark, Melissa L.; Kubiak, Clifford P.; Xiong, Wei
2016-04-01
We report the first fourth-order 3D SFG spectroscopy of a monolayer of the catalyst Re(diCN-bpy)(CO)3Cl on a gold surface. Besides measuring the vibrational coherences of single vibrational modes, the fourth-order 3D SFG spectrum also measures the dynamics of interstate coherences and vibrational coherences states between two vibrational modes. By comparing the 3D SFG to the corresponding 2D and third-order 3D IR spectroscopy of the same molecules in solution, we found that the interstate coherences exist in both liquid and surface systems, suggesting that the interstate coherence is not disrupted by surface interactions. However, by analyzing the 3D spectral lineshape, we found that the interstate coherences also experience non-negligible homogenous dephasing dynamics that originate from surface interactions. This unique ability of determining interstate vibrational coherence dynamics of the molecular monolayer can help in understanding of how energy flows within surface catalysts and other molecular monolayers.
Trachsel, Maria A.; Lobsiger, Simon; Schär, Tobias; Blancafort, Lluís; Leutwyler, Samuel
2017-06-01
We measure the S0 → S1 spectrum and time-resolved S1 state nonradiative dynamics of the "clamped" cytosine derivative 5,6-trimethylenecytosine (TMCyt) in a supersonic jet, using two-color resonant two-photon ionization (R2PI), UV/UV holeburning, and ns time-resolved pump/delayed ionization. The experiments are complemented with spin-component scaled second-order approximate coupled cluster (SCS-CC2), time-dependent density functional theory, and multi-state second-order perturbation-theory (MS-CASPT2) ab initio calculations. While the R2PI spectrum of cytosine breaks off ˜500 cm-1 above its 000 band, that of TMCyt extends up to +4400 cm-1 higher, with over a hundred resolved vibronic bands. Thus, clamping the cytosine C5-C6 bond allows us to explore the S1 state vibrations and S0 → S1 geometry changes in detail. The TMCyt S1 state out-of-plane vibrations ν1', ν3', and ν5' lie below 420 cm-1, and the in-plane ν11', ν12', and ν23' vibrational fundamentals appear at 450, 470, and 944 cm-1. S0 → S1 vibronic simulations based on SCS-CC2 calculations agree well with experiment if the calculated ν1', ν3', and ν5' frequencies are reduced by a factor of 2-3. MS-CASPT2 calculations predict that the ethylene-type S1 ⇝ S0 conical intersection (CI) increases from +366 cm-1 in cytosine to >6000 cm-1 in TMCyt, explaining the long lifetime and extended S0 → S1 spectrum. The lowest-energy S1 ⇝ S0 CI of TMCyt is the "amino out-of-plane" (OPX) intersection, calculated at +4190 cm-1. The experimental S1 ⇝ S0 internal conversion rate constant at the S1(v'=0 ) level is kI C=0.98 -2.2 ṡ1 08 s-1, which is ˜10 times smaller than in 1-methylcytosine and cytosine. The S1(v'=0 ) level relaxes into the T1(3π π *) state by intersystem crossing with kI S C=0.41 -1.6 ṡ1 08 s-1. The T1 state energy is measured to lie 24 580 ±560 cm-1 above the S0 state. The S1(v'=0 ) lifetime is τ =2.9 ns, resulting in an estimated fluorescence quantum yield of Φf l=24 %. Intense
Energy Technology Data Exchange (ETDEWEB)
Das, Suman [Chemical, Biological and Macromolecular Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700098 (India); Biswas, Ranjit, E-mail: ranjit@bose.res.in, E-mail: biswaroop.mukherjee@gmail.com [Chemical, Biological and Macromolecular Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700098 (India); Thematic Unit for Excellence – Computational Materials Science, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700098 (India); Mukherjee, Biswaroop, E-mail: ranjit@bose.res.in, E-mail: biswaroop.mukherjee@gmail.com [Thematic Unit for Excellence – Computational Materials Science, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700098 (India)
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 (LiNO{sub 3}), lithium bromide (LiBr), and lithium perchlorate (LiClO{sub 4}). 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{sup +} 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.
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.
International Nuclear Information System (INIS)
Sedlacek, A.J.; Weston, R.E. Jr.; Flynn, G.W.
1991-01-01
The vibrational relaxation of highly excited ground state benzene, benzene d 6 , and hexafluorobenzene by CO 2 has been investigated with high resolution diode laser spectroscopy. The vibrationally hot polyatomics are formed by single photon 248 nm excitation to the S 1 state followed by rapid radiationless transitions. It has been found that in all cases less than 1% of the energy initially present in the polyatomics is deposited into the high frequency mode of CO 2 (ν 3 ). An investigation of the CO 2 (00 0 1) nascent rotational distribution under single collision conditions reveals that very little rotational excitation accompanies vibrational energy transfer to the ν 3 mode. The CO 2 (ν 3 ) rotational states can be described by temperatures, T rot , as follows: C 6 H 6 , T rot =360±30 K; C 6 D 6 , T rot =350±35 K and C 6 F 6 , T rot =340±23 K. An estimate of left-angle ΔE right-angle ν3 , the mean energy transferred to the CO 2 ν 3 mode per collision, suggests that as the availability of low frequency modes in the excited molecule increases, less energy is deposited into the high frequency mode of CO 2 . Finally, evidence is presented suggesting that even at moderate laser fluences, the two-photon ionization of benzene can lead to substantial CO 2 ν 3 excitation via electron+CO 2 inelastic collisions
Talantsev, A.; Lu, Y.; Fache, T.; Lavanant, M.; Hamadeh, A.; Aristov, A.; Koplak, O.; Morgunov, R.; Mangin, S.
2018-04-01
Two synthetic antiferromagnet bilayer systems with strong perpendicular anisotropy CoFeB/Ta/CoFeB and Pt/Co/Ir/Co/Pt have been grown using sputtering techniques. For both systems two types of magnetization transitions have been studied. The first one concerns transitions from a state where magnetizations of the two magnetic layers are parallel (P state) to a state where magnetizations of the two layers are aligned antiparallel (AP state). The second one concerns transitions between the two possible antiparallel alignments (AP+ to AP-). For both systems and both transitions after-effect measurements can be understood in the frame of nucleation—propagation model. Time derivative analysis of magnetic relaxation curves and mapping of the first order reversal curves at different temperature allowed us to demonstrate the presence of different pinning centers, which number can be controlled by magnetic field and temperature.
Attractors of relaxation discrete-time systems with chaotic dynamics on a fast time scale
International Nuclear Information System (INIS)
Maslennikov, Oleg V.; Nekorkin, Vladimir I.
2016-01-01
In this work, a new type of relaxation systems is considered. Their prominent feature is that they comprise two distinct epochs, one is slow regular motion and another is fast chaotic motion. Unlike traditionally studied slow-fast systems that have smooth manifolds of slow motions in the phase space and fast trajectories between them, in this new type one observes, apart the same geometric objects, areas of transient chaos. Alternating periods of slow regular motions and fast chaotic ones as well as transitions between them result in a specific chaotic attractor with chaos on a fast time scale. We formulate basic properties of such attractors in the framework of discrete-time systems and consider several examples. Finally, we provide an important application of such systems, the neuronal electrical activity in the form of chaotic spike-burst oscillations.
Dynamics of Transition Regime in Bi-stable Vibration Energy Harvesters
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].
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.
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.
Dynamics of Transition Regime in Bi-stable Vibration Energy Harvesters
Ibrahim, Alwathiqbellah; Towfighian, Shahrzad; Younis, Mohammad I.
2017-01-01
Vibration energy harvesting can be an effective method for scavenging wasted mechanical energy for use by wireless sensors that have limited battery life. Two major goals in designing energy harvesters are enhancing the power scavenged at low frequency and improving efficiency by increasing the frequency bandwidth. To achieve these goals, we derived a magneto-elastic beam operated at the transition between mono- and bi-stable regions. By improving the mathematical model of the interaction of magnetic force and beam dynamics, we obtained a precise prediction of natural frequencies as the distance of magnets varies. Using the shooting technique for the improved model, we present a fundamental understanding of interesting combined softening and hardening responses that happen at the transition between the two regimes. The transition regime is proposed as the optimal region for energy conversion in terms of frequency bandwidth and output voltage. Using this technique, low frequency vibration energy harvesting at around 17 Hz was possible. The theoretical results were in good agreement with the experimental results. The target application is to power wildlife bio-logging devices from bird flights that have consistent high power density around 16 Hz [1].
Colmenero, J.; Alegría, A.; Arbe, A.; Frick, B.
1992-12-01
The dynamics of the α-relaxation in three glass-forming polymeric systems, poly(vinyl methyl ether) (PVME), poly(vinyl chloride) (PVC), and poly(bisphenol A, 2-hydroxypropylether) (PH) has been studied by means of quasielastic neutron scattering and compared with the results obtained from relaxation techniques. The results indicate that the dynamics of the α-relaxation in a wide timescale shows a clear non-Debye behaviour and can be well described by means of the same spectral shape, which is found to be independent of temperature and momentum transfer ( Q). Moreover, the Havriliak-Negami characteristic times deduced from the fitting of the experimental data can also be described using only one Vogel-Fulcher functional form. This implies a self-consistent description of the dynamics of the α-relaxation obtained by very different probes. Besides, we found that the Q-dependence of the characteristic times obtained by QENS is given by a power law, τ(Q) ∝ Q - n ( n > 2), n being dependent on the system, and that the Q-behaviour and the non-Debye behaviour are directly correlated. These results have main implications about the physical mechanisms behind the dynamics of the α-relaxation.
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.
International Nuclear Information System (INIS)
Gonzalez, R L; Leyet, Y; Guerrero, F; Guerra, J de Los S; Venet, M; Eiras, J A
2007-01-01
The relaxation dynamics of the conductive process present in PbNb 2 O 6 piezoelectric ceramics was investigated. A relaxation function in the time domain, Φ(t), was found from the frequency dependence of the dielectric modulus (imaginary component, M'') by using a relaxation function in the frequency domain, F*(ω). The best relaxation function, F*(ω), was found to be a Cole-Cole distribution function, in which relaxation characteristic parameters, such as α and τ CC , are involved. On the other hand, the relaxation function, Φ(t), obtained by the time domain method, was found to be a Kohlrausch-Williams-Watts (KWW) function type. The thermal evolution of the characteristics parameters of the KWW function (β and τ*) was analysed. The values of the activation energy (E a ), obtained in the whole investigated temperature interval, suggest the existence of a relaxation mechanism (a conductive process), which may be interpreted by an ion hopping between neighbouring sites within the crystalline lattice. The results are corroborated with the formalism of the AC conductivity
International Nuclear Information System (INIS)
Morini, Filippo; Deleuze, Michael S.; Watanabe, Noboru; Takahashi, Masahiko
2015-01-01
The influence of thermally induced nuclear dynamics (molecular vibrations) in the initial electronic ground state on the valence orbital momentum profiles of furan has been theoretically investigated using two different approaches. The first of these approaches employs the principles of Born-Oppenheimer molecular dynamics, whereas the so-called harmonic analytical quantum mechanical approach resorts to an analytical decomposition of contributions arising from quantized harmonic vibrational eigenstates. In spite of their intrinsic differences, the two approaches enable consistent insights into the electron momentum distributions inferred from new measurements employing electron momentum spectroscopy and an electron impact energy of 1.2 keV. Both approaches point out in particular an appreciable influence of a few specific molecular vibrations of A 1 symmetry on the 9a 1 momentum profile, which can be unravelled from considerations on the symmetry characteristics of orbitals and their energy spacing
International Nuclear Information System (INIS)
Sahu, Sarata C.; Bhuyan, Abani K.; Udgaonkar, Jayant B.; Hosur, R.V.
2000-01-01
Backbone dynamics of uniformly 15 N-labeled free barnase and its complex with unlabelled barstar have been studied at 40 deg. C, pH 6.6, using 15 N relaxation data obtained from proton-detected 2D { 1 H}- 15 N NMR spectroscopy. 15 N spin-lattice relaxation rate constants (R 1 ), spin-spin relaxation rate constants (R 2 ), and steady-state heteronuclear { 1 H}- 15 N NOEs have been measured at a magnetic field strength of 14.1 Tesla for 91 residues of free barnase and for 90 residues out of a total of 106 in the complex (excluding three prolines and the N-terminal residue) backbone amide 15 N sites of barnase. The primary relaxation data for both the cases have been analyzed in the framework of the model-free formalism using both isotropic and axially symmetric models of the rotational diffusion tensor. As per the latter, the overall rotational correlation times (τ m ) are 5.0 and 9.5 ns for the free and complexed barnase, respectively. The average order parameter is found to be 0.80 for free barnase and 0.86 for the complex. However, the changes are not uniform along the backbone and for about 5 residues near the binding interface there is actually a significant decrease in the order parameters on complex formation. These residues are not involved in the actual binding. For the residues where the order parameter increases, the magnitudes vary significantly. It is observed that the complex has much less internal mobility, compared to free barnase. From the changes in the order parameters, the entropic contribution of NH bond vector motion to the free energy of complex formation has been calculated. It is apparent that these motions cause significant unfavorable contributions and therefore must be compensated by many other favorable contributions to effect tight complex formation. The observed variations in the motion and their different locations with regard to the binding interface may have important implications for remote effects and regulation of the enzyme
Yang, HongJiang; Wang, Enliang; Dong, WenXiu; Gong, Maomao; Shen, Zhenjie; Tang, Yaguo; Shan, Xu; Chen, Xiangjun
2018-05-01
The a b i n i t i o molecular dynamics (MD) simulations using an atom-centered density matrix propagation method have been carried out to investigate the fragmentation of the ground-state triply charged carbon dioxide, CO23 +→C+ + Oa+ + Ob+ . Ten thousands of trajectories have been simulated. By analyzing the momentum correlation of the final fragments, it is demonstrated that the sequential fragmentation dominates in the three-body dissociation, consistent with our experimental observations which were performed by electron collision at impact energy of 1500 eV. Furthermore, the MD simulations allow us to have detailed insight into the ultrafast evolution of the molecular bond breakage at a very early stage, within several tens of femtoseconds, and the result shows that the initial nuclear vibrational mode plays a decisive role in switching the dissociation pathways.
Dynamic Properties of the Painter Street Overpass at Different Levels of Vibration
DEFF Research Database (Denmark)
Ventura, C. E.; Brincker, Rune; Andersen, P.
2005-01-01
This paper describes the results from a series of ambient vibration studies conducted on the Painter Street Overpass in Rio Dell, California. Painter Street is a two-span, skewed reinforced concrete bridge with two single piers near the middle and monolithic abutments, typical of bridge overpasses...... from analyses of selected strong motion records. The magnitude of the events investigated ranges from ML=4.4 to ML=6.9, which produced accelerations of up to 0.54g at the free field site, 1.3g at the abutments, and 0.86g on the deck. The results of this study indicate that the overall dynamic...... properties of the bridge are very sensitive to the level of ground shaking and that soil-structure interaction is very important for this type structural system. Although the superstructure exhibited a nearly elastic response, the motions at the abutments and base of piers were significantly different...
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.
International Nuclear Information System (INIS)
Azevedo, Eduardo R. de; Becker-Guedes, Fabio; Bonagamba, Tito J.; Schmidt-Rohr, Klaus; Iowa State University, Ames, IA
2001-01-01
The dynamics in the amorphous regions of semicrystalline polymers exert important influences on mechanical properties, but have been notoriously difficult to characterize. Two new solid-state NMR techniques, PUREX (pure exchange) and CODEX (center band-only detection of exchange) NMR, make it possible to analyze the molecular motions near the glass transition in the amorphous regions of semicrystalline polymers. This is achieved by selectively suppressing the otherwise dominant signals of the static segments in the crystallites. We have applied both NMR techniques to study the slow motions near the glass transition in semicrystalline polymers (β relaxation) and in fully amorphous samples for reference. The studied polymers were isotactic poly(1-butene) (iPB1) (form I), syndiotactic and atactic polypropylenes (sPP, and aPP, respectively), as well as polyisobutylene (PIB). We have analyzed the geometry and time scale of the slow molecular motion for all samples and determined the apparent activation energies. (author)
Toyama, Yuki; Kano, Hanaho; Mase, Yoko; Yokogawa, Mariko; Osawa, Masanori; Shimada, Ichio
2017-02-22
Heterotrimeric guanine-nucleotide-binding proteins (G proteins) serve as molecular switches in signalling pathways, by coupling the activation of cell surface receptors to intracellular responses. Mutations in the G protein α-subunit (Gα) that accelerate guanosine diphosphate (GDP) dissociation cause hyperactivation of the downstream effector proteins, leading to oncogenesis. However, the structural mechanism of the accelerated GDP dissociation has remained unclear. Here, we use magnetic field-dependent nuclear magnetic resonance relaxation analyses to investigate the structural and dynamic properties of GDP bound Gα on a microsecond timescale. We show that Gα rapidly exchanges between a ground-state conformation, which tightly binds to GDP and an excited conformation with reduced GDP affinity. The oncogenic D150N mutation accelerates GDP dissociation by shifting the equilibrium towards the excited conformation.
Liang, Feng; Yang, Xiao-Dong; Zhang, Wei; Qian, Ying-Jing
2018-03-01
In this paper, a dynamical model of simply-supported spinning pipes conveying fluid with axial deployment is proposed and the transverse free vibration and stability for such a doubly gyroscopic system involving time-dependent parameters are investigated. The partial differential equations of motion are derived by the extended Hamilton principle and then truncated by the Galerkin technique. The time-variant frequencies, mode shapes and responses to initial conditions are comprehensively investigated to reveal the dynamical essence of the system. It is indicated that the qualitative stability evolution of the system mainly depends on the effect of fluid-structure interaction (FSI), while the spinning motion will enhance the pipe rigidity and eliminate the buckling instability. The dynamical evolution of a retracting pipe is almost inverse to that of the deploying one. The pipe possesses different mode configurations of spatial curves as the pipe length increases and some modal and response characteristics of the present system are found rather distinct from those of deploying cantilevered structures.
International Nuclear Information System (INIS)
Paulo, A S; GarcIa-Sanchez, D; Perez-Murano, F; Bachtold, A; Black, J; Bokor, J; Esplandiu, M J; Aguasca, A
2008-01-01
We describe a method based on the use of higher order bending modes of the cantilever of a dynamic force microscope to characterize vibrations of micro and nanomechanical resonators at arbitrarily large resonance frequencies. Our method consists on using a particular cantilever eigenmode for standard feedback control in amplitude modulation operation while another mode is used for detecting and imaging the resonator vibration. In addition, the resonating sample device is driven at or near its resonance frequency with a signal modulated in amplitude at a frequency that matches the resonance of the cantilever eigenmode used for vibration detection. In consequence, this cantilever mode is excited with an amplitude proportional to the resonator vibration, which is detected with an external lock-in amplifier. We show two different application examples of this method. In the first one, acoustic wave vibrations of a film bulk acoustic resonator around 1.6 GHz are imaged. In the second example, bending modes of carbon nanotube resonators up to 3.1 GHz are characterized. In both cases, the method provides subnanometer-scale sensitivity and the capability of providing otherwise inaccessible information about mechanical resonance frequencies, vibration amplitude values and mode shapes
Fang, Shaoyin; Zhu, Ruidan; Lai, Tianshu
2017-03-21
Spin relaxation dynamics of holes in intrinsic GaAs quantum wells is studied using time-resolved circular dichromatic absorption spectroscopy at room temperature. It is found that ultrafast dynamics is dominated by the cooperative contributions of band filling and many-body effects. The relative contribution of the two effects is opposite in strength for electrons and holes. As a result, transient circular dichromatic differential transmission (TCD-DT) with co- and cross-circularly polarized pump and probe presents different strength at several picosecond delay time. Ultrafast spin relaxation dynamics of excited holes is sensitively reflected in TCD-DT with cross-circularly polarized pump and probe. A model, including coherent artifact, thermalization of nonthermal carriers and the cooperative contribution of band filling and many-body effects, is developed, and used to fit TCD-DT with cross-circularly polarized pump and probe. Spin relaxation time of holes is achieved as a function of excited hole density for the first time at room temperature, and increases with hole density, which disagrees with a theoretical prediction based on EY spin relaxation mechanism, implying that EY mechanism may be not dominant hole spin relaxation mechanism at room temperature, but DP mechanism is dominant possibly.
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.
Vibrational lifetimes of protein amide modes
International Nuclear Information System (INIS)
Peterson, K.A.; Rella, C.A.
1995-01-01
Measurement of the lifetimes of vibrational modes in proteins has been achieved with a single frequency infrared pump-probe technique using the Stanford Picosecond Free-electron Laser, These are the first direct measurements of vibrational dynamics in the polyamide structure of proteins. In this study, modes associated with the protein backbone are investigated. Results for the amide I band, which consists mainly of the stretching motion of the carbonyl unit of the amide linkage, show that relaxation from the first vibrational excited level (v=1) to the vibrational ground state (v=0) occurs within 1.5 picoseconds with apparent first order kinetics. Comparison of lifetimes for myoglobin and azurin, which have differing secondary structures, show a small but significant difference. The lifetime for the amide I band of myoglobin is 300 femtoseconds shorter than for azurin. Further measurements are in progress on other backbone vibrational modes and on the temperature dependence of the lifetimes. Comparison of vibrational dynamics for proteins with differing secondary structure and for different vibrational modes within a protein will lead to a greater understanding of energy transfer and dissipation in biological systems. In addition, these results have relevance to tissue ablation studies which have been conducted with pulsed infrared lasers. Vibrational lifetimes are necessary for calculating the rate at which the energy from absorbed infrared photons is converted to equilibrium thermal energy within the irradiated volume. The very fast vibrational lifetimes measured here indicate that mechanisms which involve direct vibrational up-pumping of the amide modes with consecutive laser pulses, leading to bond breakage or weakening, are not valid
Ohto, Tatsuhiko; Hunger, Johannes; Backus, Ellen H G; Mizukami, Wataru; Bonn, Mischa; Nagata, Yuki
2017-03-08
The osmolyte molecule trimethylamine-N-oxide (TMAO) stabilizes the structure of proteins. As functional proteins are generally found in aqueous solutions, an important aspect of this stabilization is the interaction of TMAO with water. Here, we review, using vibrational spectroscopy and molecular dynamics simulations, recent studies on the structure and dynamics of TMAO with its surrounding water molecules. This article ends with an outlook on the open questions on TMAO-protein and TMAO-urea interactions in aqueous environments.
Sridhar, S.; Touma, Jihad R.
2017-02-01
We study the resonant relaxation (RR) of an axisymmetric, low-mass (or Keplerian) stellar disc orbiting a more massive black hole (MBH). Our recent work on the general kinetic theory of RR is simplified in the standard manner by the neglect of 'gravitational polarization' and applied to a razor-thin axisymmetric disc. The wake of a stellar orbit is expressed in terms of the angular momenta exchanged with other orbits, and used to derive a kinetic equation for RR under the combined actions of self-gravity, 1 PN and 1.5 PN general relativistic effects of the MBH and an arbitrary external axisymmetric potential. This is a Fokker-Planck equation for the stellar distribution function (DF), wherein the diffusion coefficients are given self-consistently in terms of contributions from apsidal resonances between pairs of stellar orbits. The physical kinetics is studied for the two main cases of interest. (1) 'Lossless' discs in which the MBH is not a sink of stars, and disc mass, angular momentum and energy are conserved: we prove that general H-functions can increase or decrease during RR, but the Boltzmann entropy is (essentially) unique in being a non-decreasing function of time. Therefore, secular thermal equilibria are maximum entropy states, with DFs of the Boltzmann form; the two-ring correlation function at equilibrium is computed. (2) Discs that lose stars to the MBH through an 'empty loss cone': we derive expressions for the MBH feeding rates of mass, angular momentum and energy in terms of the diffusive fluxes at the loss-cone boundaries.
Unoccupied electronic structure and relaxation dynamics of Pb/Si(1 1 1)
International Nuclear Information System (INIS)
Sandhofer, M.; Sklyadneva, I.Yu.; Sharma, V.; Trontl, V. Mikšić; Zhou, P.; Ligges, M.; Heid, R.; Bohnen, K.-P.; Chulkov, E.V.; Bovensiepen, U.
2014-01-01
Highlights: • The electronic structure of unoccupied quantum well states in Pb/Si(1 1 1) is analyzed. • The Si substrate modifies the binding energy and dispersion of the Pb bands. • The direct Pb 6p z orbital overlap with Si orbitals is marginal. • We conclude a 6p x,y mediated interaction of the 6p z states with the Si bulk bands. - Abstract: The unoccupied electronic structure of epitaxial Pb films on Si(1 1 1) is analyzed by angle-resolved two-photon photoemission in the Γ ¯ →M ¯ direction close to the Brillouin zone center. The experimental results are compared to density functional theory calculations and we focus on the nature of the interaction of the 6p z states with the Si substrate. The experimentally obtained dispersion E(k || ) of the unoccupied quantum well states is weaker than expected for freestanding films, in good agreement with their occupied counterparts. Following E(k || ) of quantum well states as a function of momentum at different energies, which are degenerate and non-degenerate with the Si conduction band, we observe no influence of the Si bulk band and conclude a vanishing direct interaction of the Pb 6p z states with the Si band. However, the momentum range at which mixing of 6p z and 6p x,y derived subbands is found to occur in the presence of the Si substrate is closer to Γ ¯ than in the corresponding freestanding film, which indicates a substrate-mediated enhancement of the mixing of these states. Additional femtosecond time-resolved measurements show a constant relaxation time of hot electrons in unoccupied quantum well states as a function of parallel electron momentum which supports our conclusion of a p x,y mediated interaction of the p z states with the Si conduction band
Depasquale, Roberto; Lee, Sau L; Saluja, Bhawana; Shur, Jagdeep; Price, Robert
2015-06-01
This study investigated the structural relaxation of micronized fluticasone propionate (FP) under different lagering conditions and its influence on aerodynamic particle size distribution (APSD) of binary and tertiary carrier-based dry powder inhaler (DPI) formulations. Micronized FP was lagered under low humidity (LH 25 C, 33% RH [relative humidity]), high humidity (HH 25°C, 75% RH) for 30, 60, and 90 days, respectively, and high temperature (HT 60°C, 44% RH) for 14 days. Physicochemical, surface interfacial properties via cohesive-adhesive balance (CAB) measurements and amorphous disorder levels of the FP samples were characterized. Particle size, surface area, and rugosity suggested minimal morphological changes of the lagered FP samples, with the exception of the 90-day HH (HH90) sample. HH90 FP samples appeared to undergo surface reconstruction with a reduction in surface rugosity. LH and HH lagering reduced the levels of amorphous content over 90-day exposure, which influenced the CAB measurements with lactose monohydrate and salmeterol xinafoate (SX). CAB analysis suggested that LH and HH lagering led to different interfacial interactions with lactose monohydrate but an increasing adhesive affinity with SX. HT lagering led to no detectable levels of the amorphous disorder, resulting in an increase in the adhesive interaction with lactose monohydrate. APSD analysis suggested that the fine particle mass of FP and SX was affected by the lagering of the FP. In conclusion, environmental conditions during the lagering of FP may have a profound effect on physicochemical and interfacial properties as well as product performance of binary and tertiary carrier-based DPI formulations.
Anisotropic relaxation dynamics in a dipolar Fermi gas driven out of equilibrium
DEFF Research Database (Denmark)
Aikawa, K.; Frisch, A.; Mark, M.
2014-01-01
We report on the observation of a large anisotropy in the rethermalization dynamics of an ultracold dipolar Fermi gas driven out of equilibrium. Our system consists of an ultracold sample of strongly magnetic $^{167}$Er fermions, spin-polarized in the lowest Zeeman sublevel. In this system, elastic...
Dynamic Analysis of an Office Building due to Vibration from Road Construction Activities
Chik, T. N. T.; Kamil, M. R. H.; Yusoff, N. A.; Ibrahim, M. H. W.
2018-04-01
Construction activities are widely known as one of the predominant sources of man-made vibrations that able to create nuisance towards any adjacent building, and this includes the road construction operations. Few studies conclude the construction-induced vibration may be harmful directly and indirectly towards the neighbouring building. This lead to the awareness of study the building vibration response of concrete masonry load bearing system and its vibrational performance towards the road construction activities. This study will simulate multi-storey office building of Sekolah Menengah Kebangsaan (SMK) Bandar Enstek at Negeri Sembilan by using finite element vibration analyses. The excitation of transient loads from ground borne vibrations which triggered by the road construction activities are modelled into the building. The vibration response was recorded during in-situ ambient vibration test by using Laser Doppler Vibrometer (LDV), which specifically performed on four different locations. The finite element simulation process was developed in the commercial FEA software ABAQUS. Then, the experimental data was processed and evaluated in MATLAB ModalV to assess the vibration criteria of the floor in building. As a result, the vibration level of floor in building is fall under VC-E curve which was under the maximum permissible level for office building (VC-ISO). The vibration level on floor is acceptable within the limit that have been referred.
Kovalev, Vadim M; Tse, Wang-Kong
2017-11-22
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.
Shen, Tonghao; Su, Neil Qiang; Wu, Anan; Xu, Xin
2014-03-05
In this work, we first review the perturbative treatment of an oscillator with cubic anharmonicity. It is shown that there is a quantum-classical correspondence in terms of mean displacement, mean-squared displacement, and the corresponding variance in the first-order perturbation theory, provided that the amplitude of the classical oscillator is fixed at the zeroth-order energy of quantum mechanics EQM (0). This correspondence condition is realized by proposing the extended Langevin dynamics (XLD), where the key is to construct a proper driving force. It is assumed that the driving force adopts a simple harmonic form with its amplitude chosen according to EQM (0), while the driving frequency chosen as the harmonic frequency. The latter can be improved by using the natural frequency of the system in response to the potential if its anharmonicity is strong. By comparing to the accurate numeric results from discrete variable representation calculations for a set of diatomic species, it is shown that the present method is able to capture the large part of anharmonicity, being competitive with the wave function-based vibrational second-order perturbation theory, for the whole frequency range from ∼4400 cm(-1) (H2 ) to ∼160 cm(-1) (Na2 ). XLD shows a substantial improvement over the classical molecular dynamics which ceases to work for hard mode when zero-point energy effects are significant. Copyright © 2013 Wiley Periodicals, Inc.
Vibrational properties of the amide group in acetanilide: A molecular-dynamics study
Campa, Alessandro; Giansanti, Andrea; Tenenbaum, Alexander
1987-09-01
A simplified classical model of acetanilide crystal is built in order to study the mechanisms of vibrational energy transduction in a hydrogen-bonded solid. The intermolecular hydrogen bond is modeled by an electrostatic interaction between neighboring excess charges on hydrogen and oxygen atoms. The intramolecular interaction in the peptide group is provided by a dipole-charge interaction. Forces are calculated up to second-order terms in the atomic displacements from equilibrium positions; the model is thus a chain of nonlinear coupled oscillators. Numerical molecular-dynamics experiments are performed on chain segments of five molecules. The dynamics is ordered, at all temperatures. Energy is widely exchanged between the stretching and the bending of the N-H bond, with characteristic times of the order of 0.2 ps. Energy transduction through the H bond is somewhat slower and of smaller amplitude, and is strongly reduced when the energies of the two bound molecules are very different: This could reduce the dissipation of localized energy fluctuations.
Application of Time-Delay Absorber to Suppress Vibration of a Dynamical System to Tuned Excitation.
El-Ganaini, W A A; El-Gohary, H A
2014-08-01
In this work, we present a comprehensive investigation of the time delay absorber effects on the control of a dynamical system represented by a cantilever beam subjected to tuned excitation forces. Cantilever beam is one of the most widely used system in too many engineering applications, such as mechanical and civil engineering. The main aim of this work is to control the vibration of the beam at simultaneous internal and combined resonance condition, as it is the worst resonance case. Control is conducted via time delay absorber to suppress chaotic vibrations. Time delays often appear in many control systems in the state, in the control input, or in the measurements. Time delay commonly exists in various engineering, biological, and economical systems because of the finite speed of the information processing. It is a source of performance degradation and instability. Multiple time scale perturbation method is applied to obtain a first order approximation for the nonlinear differential equations describing the system behavior. The different resonance cases are reported and studied numerically. The stability of the steady-state solution at the selected worst resonance case is investigated applying Runge-Kutta fourth order method and frequency response equations via Matlab 7.0 and Maple11. Time delay absorber is effective, but within a specified range of time delay. It is the critical factor in selecting such absorber. Time delay absorber is better than the ordinary one as from the effectiveness point of view. The effects of the different absorber parameters on the system behavior and stability are studied numerically. A comparison with the available published work showed a close agreement with some previously published work.
International Nuclear Information System (INIS)
Fry-Petit, A. M.; Sheckelton, J. P.; McQueen, T. M.; Rebola, A. F.; Fennie, C. J.; Mourigal, M.; Valentine, M.; Drichko, N.
2015-01-01
For over a century, vibrational spectroscopy has enhanced the study of materials. Yet, assignment of particular molecular motions to vibrational excitations has relied on indirect methods. Here, we demonstrate that applying group theoretical methods to the dynamic pair distribution function analysis of neutron scattering data provides direct access to the individual atomic displacements responsible for these excitations. Applied to the molecule-based frustrated magnet with a potential magnetic valence-bond state, LiZn 2 Mo 3 O 8 , this approach allows direct assignment of the constrained rotational mode of Mo 3 O 13 clusters and internal modes of MoO 6 polyhedra. We anticipate that coupling this well known data analysis technique with dynamic pair distribution function analysis will have broad application in connecting structural dynamics to physical properties in a wide range of molecular and solid state systems
Chin, A. W.; Mangaud, E.; Atabek, O.; Desouter-Lecomte, M.
2018-06-01
Engineering and harnessing coherent excitonic transport in organic nanostructures has recently been suggested as a promising way towards improving manmade light-harvesting materials. However, realizing and testing the dissipative system-environment models underlying these proposals is presently very challenging in supramolecular materials. A promising alternative is to use simpler and highly tunable "quantum simulators" built from programmable qubits, as recently achieved in a superconducting circuit by Potočnik et al. [A. Potočnik et al., Nat. Commun. 9, 904 (2018), 10.1038/s41467-018-03312-x]. We simulate the real-time dynamics of an exciton coupled to a quantum bath as it moves through a network based on the quantum circuit of Potočnik et al. Using the numerically exact hierarchical equations of motion to capture the open quantum system dynamics, we find that an ultrafast but completely incoherent relaxation from a high-lying "bright" exciton into a doublet of closely spaced "dark" excitons can spontaneously generate electronic coherences and oscillatory real-space motion across the network (quantum beats). Importantly, we show that this behavior also survives when the environmental noise is classically stochastic (effectively high temperature), as in present experiments. These predictions highlight the possibilities of designing matched electronic and spectral noise structures for robust coherence generation that do not require coherent excitation or cold environments.
Padula, Daniele; Lee, Myeong H; Claridge, Kirsten; Troisi, Alessandro
2017-11-02
In this paper, we adopt an approach suitable for monitoring the time evolution of the intramolecular contribution to the spectral density of a set of identical chromophores embedded in their respective environments. We apply the proposed method to the Fenna-Matthews-Olson (FMO) complex, with the objective to quantify the differences among site-dependent spectral densities and the impact of such differences on the exciton dynamics of the system. Our approach takes advantage of the vertical gradient approximation to reduce the computational demands of the normal modes analysis. We show that the region of the spectral density that is believed to strongly influence the exciton dynamics changes significantly in the timescale of tens of nanoseconds. We then studied the impact of the intramolecular vibrations on the exciton dynamics by considering a model of FMO in a vibronic basis and neglecting the interaction with the environment to isolate the role of the intramolecular exciton-vibration coupling. In agreement with the assumptions in the literature, we demonstrate that high frequency modes at energy much larger than the excitonic energy splitting have negligible influence on exciton dynamics despite the large exciton-vibration coupling. We also find that the impact of including the site-dependent spectral densities on exciton dynamics is not very significant, indicating that it may be acceptable to apply the same spectral density on all sites. However, care needs to be taken for the description of the exciton-vibrational coupling in the low frequency part of intramolecular modes because exciton dynamics is more susceptible to low frequency modes despite their small Huang-Rhys factors.
Theory of vibration protection
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...
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.
Ultrafast relaxation dynamics of a biologically relevant probe dansyl at the micellar surface.
Sarkar, Rupa; Ghosh, Manoranjan; Pal, Samir Kumar
2005-02-01
We report picosecond-resolved measurement of the fluorescence of a well-known biologically relevant probe, dansyl chromophore at the surface of a cationic micelle (cetyltrimethylammonium bromide, CTAB). The dansyl chromophore has environmentally sensitive fluorescence quantum yields and emission maxima, along with large Stokes shift. In order to study the solvation dynamics of the micellar environment, we measured the fluorescence of dansyl chromophore attached to the micellar surface. The fluorescence transients were observed to decay (with time constant approximately 350 ps) in the blue end and rise with similar timescale in the red end, indicative of solvation dynamics of the environment. The solvation correlation function is measured to decay with time constant 338 ps, which is much slower than that of ordinary bulk water. Time-resolved anisotropy of the dansyl chromophore shows a bi-exponential decay with time constants 413 ps (23%) and 1.3 ns (77%), which is considerably slower than that in free solvents revealing the rigidity of the dansyl-micelle complex. Time-resolved area-normalized emission spectroscopic (TRANES) analysis of the time dependent emission spectra of the dansyl chromophore in the micellar environment shows an isoemissive point at 21066 cm-1. This indicates the fluorescence of the chromophore contains emission from two kinds of excited states namely locally excited state (prior to charge transfer) and charge transfer state. The nature of the solvation dynamics in the micellar environments is therefore explored from the time-resolved anisotropy measurement coupled with the TRANES analysis of the fluorescence transients. The time scale of the solvation is important for the mechanism of molecular recognition.
International Nuclear Information System (INIS)
Khenfouch, M.; Wéry, J.; Baïtoul, M.; Maaza, M.
2014-01-01
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
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.
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.
Carrier dynamics and surface vibration-assisted Auger recombination in porous silicon
Zakar, Ammar; Wu, Rihan; Chekulaev, Dimitri; Zerova, Vera; He, Wei; Canham, Leigh; Kaplan, Andrey
2018-04-01
Excitation and recombination dynamics of the photoexcited charge carriers in porous silicon membranes were studied using a femtosecond pump-probe technique. Near-infrared pulses (800 nm, 60 fs) were used for the pump while, for the probe, we employed different wavelengths in the range between 3.4 and 5 μ m covering the medium wavelength infrared range. The data acquired in these experiments consist of simultaneous measurements of the transmittance and reflectance as a function of the delay time between the pump and probe for different pump fluences and probe wavelengths. To evaluate the results, we developed an optical model based on the two-dimensional Maxwell-Garnett formula, incorporating the free-carrier Drude contribution and nonuniformity of the excitation by the Wentzel-Kramers-Brillouin model. This model allowed the retrieval of information about the carrier density as a function of the pump fluence, time, and wavelength. The carrier density data were analyzed to reveal that the recombination dynamics is governed by Shockley-Read-Hall and Auger processes, whereas the diffusion has an insignificant contribution. We show that, in porous silicon samples, the Auger recombination process is greatly enhanced at the wavelength corresponding to the infrared-active vibrational modes of the molecular impurities on the surface of the pores. This observation of surface-vibration-assisted Auger recombination is not only for porous silicon in particular, but for low-dimension and bulk semiconductors in general. We estimate the time constants of Shockley-Read-Hall and Auger processes, and demonstrate their wavelength dependence for the excited carrier density in the range of 1018-10191 /cm3 . We demonstrate that both processes are enhanced by up to three orders of magnitude with respect to the bulk counterpart. In addition, we provide a plethora of the physical parameters evaluated from the experimental data, such as the dielectric function and its dependence on the
International Nuclear Information System (INIS)
Canales-Mayordomo, Angeles; Fayos, Rosa; Angulo, Jesus; Ojeda, Rafael; Martin-Pastor, Manuel; Nieto, Pedro M.; Martin-Lomas, Manuel; Lozano, Rosa; Gimenez-Gallego, Guillermo; Jimenez-Barbero, Jesus
2006-01-01
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)
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)
Dynamic analysis and vibration testing of CFRP drive-line system used in heavy-duty machine tool
Directory of Open Access Journals (Sweden)
Mo Yang
2018-03-01
Full Text Available Low critical rotary speed and large vibration in the metal drive-line system of heavy-duty machine tool affect the machining precision seriously. Replacing metal drive-line with the CFRP drive-line can effectively solve this problem. Based on the composite laminated theory and the transfer matrix method (TMM, this paper puts forward a modified TMM to analyze dynamic characteristics of CFRP drive-line system. With this modified TMM, the CFRP drive-line of a heavy vertical miller is analyzed. And the finite element modal analysis model of the shafting is established. The results of the modified TMM and finite element analysis (FEA show that the modified TMM can effectively predict the critical rotary speed of CFRP drive-line. And the critical rotary speed of CFRP drive-line is 20% higher than that of the original metal drive-line. Then, the vibration of the CFRP and the metal drive-line were tested. The test results show that application of the CFRP drive shaft in the drive-line can effectively reduce the vibration of the heavy-duty machine tool. Keywords: CFRP drive-line system, Dynamic behavior, Transfer matrix, Vibration measurement
Directory of Open Access Journals (Sweden)
Xijun Liu
2013-01-01
Full Text Available The nonlinear dynamic behavior of rain-wind-induced vibration of inclined cable is investigated with the consideration of the equilibrium position of the moving rivulet. The partial differential governing equations of three-degree-of-freedom on the model of rain-wind-induced cable vibration are established, which are proposed for describing the nonlinear interactions among the in-plane, out-of-plane vibration of the cable and the oscillation of the moving rivulet. The Galerkin method is applied to discretize the partial differential governing equations. The approximately analytic solution is obtained by using the method of averaging. The unique correspondence between the wind and the equilibrium position of the rivulet is ascertained. The presence of rivulet at certain positions on the surface of cable is then proved to be one of the trigger for wind-rain-induced cable vibration. The nonlinear dynamic phenomena of the inclined cable subjected to wind and rain turbulence are then studied by varying the parameters including mean wind velocity, Coulomb damping force, damping ratio, the span length, and the initial tension of the inclined cable on the model. The jump phenomenon is also observed which occurs when there are multiple solutions in the system.
Mori, Mirko; Kateb, Fatiha; Bodenhausen, Geoffrey; Piccioli, Mario; Abergel, Daniel
2010-03-17
Multiple quantum relaxation in proteins reveals unexpected relationships between correlated or anti-correlated conformational backbone dynamics in alpha-helices or beta-sheets. The contributions of conformational exchange to the relaxation rates of C'N coherences (i.e., double- and zero-quantum coherences involving backbone carbonyl (13)C' and neighboring amide (15)N nuclei) depend on the kinetics of slow exchange processes, as well as on the populations of the conformations and chemical shift differences of (13)C' and (15)N nuclei. The relaxation rates of C'N coherences, which reflect concerted fluctuations due to slow chemical shift modulations (CSMs), were determined by direct (13)C detection in diamagnetic and paramagnetic proteins. In well-folded proteins such as lanthanide-substituted calbindin (CaLnCb), copper,zinc superoxide dismutase (Cu,Zn SOD), and matrix metalloproteinase (MMP12), slow conformational exchange occurs along the entire backbone. Our observations demonstrate that relaxation rates of C'N coherences arising from slow backbone dynamics have positive signs (characteristic of correlated fluctuations) in beta-sheets and negative signs (characteristic of anti-correlated fluctuations) in alpha-helices. This extends the prospects of structure-dynamics relationships to slow time scales that are relevant for protein function and enzymatic activity.
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.
Designing a hand rest tremor dynamic vibration absorber using H2 optimization method
International Nuclear Information System (INIS)
Rahnavard, Mostafa; Dizaji, Ahmad F.; Hashemi, Mojtaba; Faramand, Farzam
2014-01-01
An optimal single DOF dynamic absorber is presented. A tremor has a random nature and then the system is subjected to a random excitation instead of a sinusoidal one; so the H 2 optimization criterion is probably more desirable than the popular H ∞ optimization method and was implemented in this research. The objective of H 2 optimization criterion is to reduce the total vibration energy of the system for overall frequencies. An objective function, considering the elbow joint angle, θ 2 , tremor suppression as the main goal, was selected. The optimization was done by minimization of this objective function. The optimal system, including the absorber, performance was analyzed in both time and frequency domains. Implementing the optimal absorber, the frequency response amplitude of θ 2 was reduced by more than 98% and 80% at the first and second natural frequencies of the primary system, respectively. A reduction of more than 94% and 78%, was observed for the shoulder joint angle, θ 1 . The objective function also decreased by more than 46%. Then, two types of random inputs were considered. For the first type, θ 1 and θ 2 revealed 60% and 39% reduction in their rms values, whereas for the second type, 33% and 50% decrease was observed.
Yang, Zheng; Bahar, Ivet; Widom, Michael
2009-06-03
Coarse-grained elastic network models elucidate the fluctuation dynamics of proteins around their native conformations. Low-frequency collective motions derived by simplified normal mode analysis are usually involved in biological function, and these motions often possess noteworthy symmetries related to the overall shape of the molecule. Here, insights into these motions and their frequencies are sought by considering continuum models with appropriate symmetry and boundary conditions to approximately represent the true atomistic molecular structure. We solve the elastic wave equations analytically for the case of spherical symmetry, yielding a symmetry-based classification of molecular motions together with explicit predictions for their vibrational frequencies. We address the case of icosahedral symmetry as a perturbation to the spherical case. Applications to lumazine synthase, satellite tobacco mosaic virus, and brome mosaic virus show that the spherical elastic model efficiently provides insights on collective motions that are otherwise obtained by detailed elastic network models. A major utility of the continuum models is the possibility of estimating macroscopic material properties such as the Young's modulus or Poisson's ratio for different types of viruses.
Chieng, Norman; Mizuno, Masayasu; Pikal, Michael
2013-10-01
The purposes of this study are to characterize the relaxation dynamics in complex freeze dried formulations and to investigate the quantitative relationship between the structural relaxation time as measured by thermal activity monitor (TAM) and that estimated from the width of the glass transition temperature (ΔT(g)). The latter method has advantages over TAM because it is simple and quick. As part of this objective, we evaluate the accuracy in estimating relaxation time data at higher temperatures (50 °C and 60 °C) from TAM data at lower temperature (40 °C) and glass transition region width (ΔT(g)) data obtained by differential scanning calorimetry. Formulations studied here were hydroxyethyl starch (HES)-disaccharide, HES-polyol, and HES-disaccharide-polyol at various ratios. We also re-examine, using TAM derived relaxation times, the correlation between protein stability (human growth hormone, hGH) and relaxation times explored in a previous report, which employed relaxation time data obtained from ΔT(g). Results show that most of the freeze dried formulations exist in single amorphous phase, and structural relaxation times were successfully measured for these systems. We find a reasonably good correlation between TAM measured relaxation times and corresponding data obtained from estimates based on ΔT(g), but the agreement is only qualitative. The comparison plot showed that TAM data are directly proportional to the 1/3 power of ΔT(g) data, after correcting for an offset. Nevertheless, the correlation between hGH stability and relaxation time remained qualitatively the same as found with using ΔT(g) derived relaxation data, and it was found that the modest extrapolation of TAM data to higher temperatures using ΔT(g) method and TAM data at 40 °C resulted in quantitative agreement with TAM measurements made at 50 °C and 60 °C, provided the TAM experiment temperature, is well below the Tg of the sample. Copyright © 2013 Elsevier B.V. All rights
Energy Technology Data Exchange (ETDEWEB)
Golmakani, M. E.; Far, M. N. Sadraee; Moravej, M. [Dept. of Mechanical Engineering, Mashhad Branch, Islamic Azad University, Mashhad (Iran, Islamic Republic of)
2016-12-15
Using new approach proposed by Dynamic relaxation (DR) method, buckling analysis of moderately thick Functionally graded (FG) cylindrical panels subjected to axial compression is investigated for various boundary conditions. The mechanical properties of FG panel are assumed to vary continuously along the thickness direction by the simple rule of mixture and Mori-Tanaka model. The incremental form of nonlinear formulations are derived based on First-order shear deformation theory (FSDT) and large deflection von Karman equations. The DR method combined with the finite difference discretization technique is employed to solve the incremental form of equilibrium equations. The critical mechanical buckling load is determined based on compressive load-displacement curve by adding the incremental displacements in each load step to the displacements obtained from the previous ones. A detailed parametric study is carried out to investigate the influences of the boundary conditions, rule of mixture, grading index, radius-to-thickness ratio, length-to-radius ratio and panel angle on the mechanical buckling load. The results reveal that with increase of grading index the effect of radius-to-thickness ratio on the buckling load decreases. It is also observed that effect of distribution rules on the buckling load is dependent to the type of boundary conditions.
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.
Baranowski, M; Woźniak-Braszak, A; Jurga, K
2016-01-01
The paper presents the benefits of using fast adiabatic passage for the study of molecular dynamics in the solid state heteronuclear systems in the laboratory frame. A homemade pulse spectrometer operating at the frequency of 30.2MHz and 28.411MHz for protons and fluorines, respectively, has been enhanced with microcontroller direct digital synthesizer DDS controller [1-4]. This work briefly describes how to construct a low-cost and easy-to-assemble adiabatic extension set for homemade and commercial spectrometers based on recently very popular Arduino shields. The described set was designed for fast adiabatic generation. Timing and synchronization problems are discussed. The cross-relaxation experiments with different initial states of the two spin systems have been performed. Contrary to our previous work [5] where the steady-state NOE experiments were conducted now proton spins (1)H are polarized in the magnetic field B0 while fluorine spins (19)F are perturbed by selective saturation for a short time and then the system is allowed to evolve for a period in the absence of a saturating field. The adiabatic passage application leads to a reversal of magnetization of fluorine spins and increases the amplitude of the signal. Copyright © 2015 Elsevier Inc. All rights reserved.
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.
Solomentsev, Gleb; Diehl, Carl; Akke, Mikael
2018-03-06
FKBP12 (FK506 binding protein 12 kDa) is an important drug target. Nuclear magnetic resonance (NMR) order parameters, describing amplitudes of motion on the pico- to nanosecond time scale, can provide estimates of changes in conformational entropy upon ligand binding. Here we report backbone and methyl-axis order parameters of the apo and FK506-bound forms of FKBP12, based on 15 N and 2 H NMR relaxation. Binding of FK506 to FKBP12 results in localized changes in order parameters, notably for the backbone of residues E54 and I56 and the side chains of I56, I90, and I91, all positioned in the binding site. The order parameters increase slightly upon FK506 binding, indicating an unfavorable entropic contribution to binding of TΔ S = -18 ± 2 kJ/mol at 293 K. Molecular dynamics simulations indicate a change in conformational entropy, associated with all dihedral angles, of TΔ S = -26 ± 9 kJ/mol. Both these values are significant compared to the total entropy of binding determined by isothermal titration calorimetry and referenced to a reactant concentration of 1 mM ( TΔ S = -29 ± 1 kJ/mol). Our results reveal subtle differences in the response to ligand binding compared to that of the previously studied rapamycin-FKBP12 complex, despite the high degree of structural homology between the two complexes and their nearly identical ligand-FKBP12 interactions. These results highlight the delicate dependence of protein dynamics on drug interactions, which goes beyond the view provided by static structures, and reinforce the notion that protein conformational entropy can make important contributions to the free energy of ligand binding.
Ultraviolet relaxation dynamics of aniline, N, N-dimethylaniline and 3,5-dimethylaniline at 250 nm
Energy Technology Data Exchange (ETDEWEB)
Thompson, James O. F.; Saalbach, Lisa; Crane, Stuart W. [Institute of Photonics and Quantum Sciences, Heriot-Watt University, Edinburgh EH14 4AS (United Kingdom); Paterson, Martin J. [Institute of Chemical Sciences, Heriot-Watt University, Edinburgh EH14 4AS (United Kingdom); Townsend, Dave, E-mail: D.Townsend@hw.ac.uk [Institute of Photonics and Quantum Sciences, Heriot-Watt University, Edinburgh EH14 4AS (United Kingdom); Institute of Chemical Sciences, Heriot-Watt University, Edinburgh EH14 4AS (United Kingdom)
2015-03-21
Time-resolved photoelectron imaging was used to investigate the electronic relaxation dynamics of gas-phase aniline, N, N-dimethylaniline, and 3,5-dimethylaniline following ultraviolet excitation at 250 nm. Our analysis was supported by ab initio coupled-cluster calculations evaluating excited state energies and (in aniline) the evolution of a range of excited state physical properties as a function of N–H bond extension. Due to a lack of consistency between several earlier studies undertaken in aniline, the specific aim of this present work was to gain new insight into the previously proposed non-adiabatic coupling interaction between the two lowest lying singlet excited states S{sub 1}(ππ{sup ∗}) and S{sub 2}(3s/πσ{sup ∗}). The methyl-substituted systems N, N-dimethylaniline and 3,5-dimethylaniline were included in order to obtain more detailed dynamical information about the key internal molecular coordinates that drive the S{sub 1}(ππ{sup ∗})/S{sub 2}(3s/πσ{sup ∗}) coupling mechanism. Our findings suggest that in all three systems, both electronic states are directly populated during the initial excitation, with the S{sub 2}(3s/πσ{sup ∗}) state then potentially decaying via either direct dissociation along the N–X stretching coordinate (X = H or CH{sub 3}) or internal conversion to the S{sub 1}(ππ{sup ∗}) state. In aniline and N, N-dimethylaniline, both pathways most likely compete in the depletion of S{sub 2}(3s/πσ{sup ∗}) state population. However, in 3,5-dimethylaniline, only the direct dissociation mechanism appears to be active. This is rationalized in terms of changes in the relative rates of the two decay pathways upon methylation of the aromatic ring system.
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.
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.
DEFF Research Database (Denmark)
Baldellon, C; Alattia, J R; Strub, M P
1998-01-01
Dynamics of the rat alpha-parvalbumin calcium-loaded form have been determined by measurement of 15N nuclear relaxation using proton-detected heteronuclear NMR spectroscopy. The relaxation data were analyzed using spectral density functions and the Lipari-Szabo formalism. The major dynamic features...... for the rat alpha-parvalbumin calcium-loaded form are (1) the extreme rigidity of the helix-loop-helix EF-hand motifs and the linker segment connecting them, (2) the N and C termini of the protein being restricted in their mobility, (3) a conformational exchange occurring at the kink of helix D, and (4...... properties which are conserved in the EF-hand domains from different members of this superfamily: (1) a tendency toward higher mobility of NH vectors at relative position 2 in the Ca2+-binding loop, (2) a restricted mobility for the other residues in the binding loop, and (3) an overall rigidity...
Tachikawa, Hiroto
2017-06-30
Reactions of water dimer cation (H2O)2+ following ionization have been investigated by means of a direct ab initio molecular dynamics method. In particular, the effects of zero point vibration and zero point energy (ZPE) on the reaction mechanism were considered in this work. Trajectories were run on two electronic potential energy surfaces (PESs) of (H2O)2+: ground state ( 2 A″-like state) and the first excited state ( 2 A'-like state). All trajectories on the ground-state PES lead to the proton-transferred product: H 2 O + (Wd)-H 2 O(Wa) → OH(Wd)-H 3 O + (Wa), where Wd and Wa refer to the proton donor and acceptor water molecules, respectively. Time of proton transfer (PT) varied widely from 15 to 40 fs (average time of PT = 30.9 fs). The trajectories on the excited-state PES gave two products: an intermediate complex with a face-to-face structure (H 2 O-OH 2 ) + and a PT product. However, the proton was transferred to the opposite direction, and the reverse PT was found on the excited-state PES: H 2 O(Wd)-H 2 O + (Wa) → H 3 O + (Wd)-OH(Wa). This difference occurred because the ionizing water molecule in the dimer switched between the ground and excited states. The reaction mechanism of (H2O)2+ and the effects of ZPE are discussed on the basis of the results. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.
Yu, Pingchao; Zhang, Dayi; Ma, Yanhong; Hong, Jie
2018-06-01
Fan Blade Out (FBO) from a running rotor of the turbofan engine will not only introduce the sudden unbalance and inertia asymmetry into the rotor, but also apply large impact load and induce rotor-to-stator rubbing on the rotor, which makes the mass, gyroscopic and stiffness matrixes of the dynamic equation become time-varying and highly nonlinear, consequently leads to the system's complicated vibration. The dynamic analysis of the aero-engine rotor system is one essential requirement of the authorities and is vital to the aero-engine's safety. The paper aims at studying the dynamic responses of the complicated dual-rotor systems at instantaneous and windmilling statuses when FBO event occurs. The physical process and mechanical characteristics of the FBO event are described qualitatively, based on which the dynamic modeling for an aero-engine dual-rotor system is carried out considering several excitations caused by FBO. Meanwhile the transient response during the instantaneous status and steady-state response at the windmilling status are obtained. The results reveal that the sudden unbalance can induce impact load to the rotor, and lead to the sharp increase of the vibration amplitude and reaction force. The rub-impact will apply constraint effects on the rotor and restrict the transient vibration amplitude, while the inertia asymmetry has little influence on the transient response. When the rotor with huge unbalance operates at windmilling status, the rub-impact turns to be the main factor determining the rotor's dynamic behavior, and several potential motion states, such as instable dry whip, intermittent rubbing and synchronous full annular rubbing would happen on certain conditions.
Thermal and vibration dynamic analysis of an induction motor using optical fiber Bragg gratings
Sousa, Kleiton d. M.; Dreyer, Uilian J.; Martelli, Cicero; Cardozo da Silva, Jean Carlos
2015-09-01
In this paper it is presented the results of temperature and vibration measurements in a Three-phase Induction Motor (TIM) running at no-load condition. Vibration and temperature analysis are the most successful techniques used for condition monitoring of induction motors. The vibration is measured using two FBGs installed inside of the motor between two subsequent stator teeth. The motor spectrum of vibration when power is at 60 Hz presents the frequencies 60 Hz, 120 Hz, 180 Hz, and 240 Hz as theoretically expected. For the temperature measurement two FBGs are encapsulated in an alumina tube fixed along the stator. The results show 0.9°C difference between the two FBG caused by the motor ventilation nearer of one FBG. These measurements can be used to determine TIM parameters and still be predictive maintenance tool.
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.
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.
Barashkov, M. V.; Komyak, A. I.; Shashkov, S. N.
2000-03-01
The IR spectra and polarized Raman spectra of crystals of hexahydrates of zinc potassium and ammonium sulfates have been obtained experimentally at 93 K and at room temperature. The frequencies and modes of normal vibrations of the octahedral complex [Zn(H2O)6]2+ have been calculated. The assignment of the observed lines of the internal and external vibrations of the crystal cell has been made by calculations and by factor-group analysis.
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.
Dynamic analysis of ITER tokamak. Based on results of vibration test using scaled model
International Nuclear Information System (INIS)
Takeda, Nobukazu; Kakudate, Satoshi; Nakahira, Masataka
2005-01-01
The vibration experiments of the support structures with flexible plates for the ITER major components such as toroidal field coil (TF coil) and vacuum vessel (VV) were performed using small-sized flexible plates aiming to obtain its basic mechanical characteristics such as dependence of the stiffness on the loading angle. The experimental results were compared with the analytical ones in order to estimate an adequate analytical model for ITER support structure with flexible plates. As a result, the bolt connection of the flexible plates on the base plate strongly affected on the stiffness of the flexible plates. After studies of modeling the connection of the bolts, it is found that the analytical results modeling the bolts with finite stiffness only in the axial direction and infinite stiffness in the other directions agree well with the experimental ones. Based on this, numerical analysis regarding the actual support structure of the ITER VV and TF coil was performed. The support structure composed of flexible plates and connection bolts was modeled as a spring composed of only two spring elements simulating the in-plane and out-of-plane stiffness of the support structure with flexible plates including the effect of connection bolts. The stiffness of both spring models for VV and TF coil agree well with that of shell models, simulating actual structures such as flexible plates and connection bolts based on the experimental results. It is therefore found that the spring model with the only two values of stiffness enables to simplify the complicated support structure with flexible plates for the dynamic analysis of the VV and TF coil. Using the proposed spring model, the dynamic analysis of the VV and TF coil for the ITER were performed to estimate the integrity under the design earthquake. As a result, it is found that the maximum relative displacement of 8.6 mm between VV and TF coil is much less than 100 mm, so that the integrity of the VV and TF coil of the
Bandshapes in vibrational spectroscopy
International Nuclear Information System (INIS)
Dijkman, F.G.
1978-01-01
A detailed account is given of the development of modern bandshape theories since 1965. An investigation into the relative contributions of statistical irreversible relaxation processes is described, for a series of molecules in which gradually the length of one molecular axis is increased. An investigation into the theoretical and experimental investigation of the broadening brought about by the effect of fluctuating intermolecular potentials on the vibrational frequency is also described. The effect of an intermolecular perturbative potential on anharmonic and Morse oscillators is discussed and the results are presented of a computation on the broadening of the vibrational band of some diatomic molecules in a rigid lattice type solvent. The broadening of the OH-stretching vibration in a number of aliphatic alcohols, the vibrational bandshapes of the acetylenic C-H stretching vibration and of the symmetric methyl stretching vibration are investigated. (Auth./ C.F.)
Maj, Michał; Ahn, Changwoo; Kossowska, Dorota; Park, Kwanghee; Kwak, Kyungwon; Han, Hogyu; Cho, Minhaeng
2015-05-07
An infrared (IR) probe based on isonitrile (NC)-derivatized alanine 1 was synthesized and the vibrational properties of its NC stretching mode were investigated using FTIR and femtosecond IR pump-probe spectroscopy. It is found that the NC stretching mode is very sensitive to the hydrogen-bonding ability of solvent molecules. Moreover, its transition dipole strength is larger than that of nitrile (CN) in nitrile-derivatized IR probe 2. The vibrational lifetime of the NC stretching mode is found to be 5.5 ± 0.2 ps in both D2O and DMF solvents, which is several times longer than that of the azido (N3) stretching mode in azido-derivatized IR probe 3. Altogether these properties suggest that the NC group can be a very promising sensing moiety of IR probes for studying the solvation structure and dynamics of biomolecules.
Energy Technology Data Exchange (ETDEWEB)
Sanson, A., E-mail: andrea.sanson@unipd.it [Dipartimento di Fisica e Astronomia - Università di Padova, Padova (Italy); Mathon, O.; Pascarelli, S. [ESRF - European Synchrotron Radiation Facility, Grenoble (France)
2014-06-14
The local vibrational dynamics of hematite (α-Fe{sub 2}O{sub 3}) has been investigated by temperature-dependent extended x-ray absorption fine structure spectroscopy and molecular dynamics simulations. The local dynamics of both the short and long nearest-neighbor Fe–O distances has been singled out, i.e., their local thermal expansion and the parallel and perpendicular mean-square relative atomic displacements have been determined, obtaining a partial agreement with molecular dynamics. No evidence of the Morin transition has been observed. More importantly, the strong anisotropy of relative thermal vibrations found for the short Fe–O distance has been related to its negative thermal expansion. The differences between the local dynamics of short and long Fe–O distances are discussed in terms of projection and correlation of atomic motion. As a result, we can conclude that the short Fe–O bond is stiffer to stretching and softer to bending than the long Fe–O bond.
Energy Technology Data Exchange (ETDEWEB)
Schulze, Jan; Kühn, Oliver, E-mail: oliver.kuehn@uni-rostock.de [Institut für Physik, Universität Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock (Germany); Shibl, Mohamed F., E-mail: mfshibl@qu.edu.qa; Al-Marri, Mohammed J. [Gas Processing Center, College of Engineering, Qatar University, P.O. Box 2713, Doha (Qatar)
2016-05-14
The coupled quantum dynamics of excitonic and vibrational degrees of freedom is investigated for high-dimensional models of the Fenna-Matthews-Olson complex. This includes a seven- and an eight-site model with 518 and 592 harmonic vibrational modes, respectively. The coupling between local electronic transitions and vibrations is described within the Huang-Rhys model using parameters that are obtained by discretization of an experimental spectral density. Different pathways of excitation energy flow are analyzed in terms of the reduced one-exciton density matrix, focussing on the role of vibrational and vibronic excitations. Distinct features due to both competing time scales of vibrational and exciton motion and vibronically assisted transfer are observed. The question of the effect of initial state preparation is addressed by comparing the case of an instantaneous Franck-Condon excitation at a single site with that of a laser field excitation.
Directory of Open Access Journals (Sweden)
Sang-Wook Kang
2016-03-01
Full Text Available A new formulation for the non-dimensional dynamic influence function method, which was developed by the authors, is proposed to efficiently extract eigenvalues and mode shapes of clamped plates with arbitrary shapes. Compared with the finite element and boundary element methods, the non-dimensional dynamic influence function method yields highly accurate solutions in eigenvalue analysis problems of plates and membranes including acoustic cavities. However, the non-dimensional dynamic influence function method requires the uneconomic procedure of calculating the singularity of a system matrix in the frequency range of interest for extracting eigenvalues because it produces a non-algebraic eigenvalue problem. This article describes a new approach that reduces the problem of free vibrations of clamped plates to an algebraic eigenvalue problem, the solution of which is straightforward. The validity and efficiency of the proposed method are illustrated through several numerical examples.
Lu, Cheng; Liu, Guodong; Liu, Bingguo; Chen, Fengdong; Zhuang, Zhitao; Xu, Xinke; Gan, Yu
2015-10-01
Absolute distance measurement systems are of significant interest in the field of metrology, which could improve the manufacturing efficiency and accuracy of large assemblies in fields such as aircraft construction, automotive engineering, and the production of modern windmill blades. Frequency scanning interferometry demonstrates noticeable advantages as an absolute distance measurement system which has a high precision and doesn't depend on a cooperative target. In this paper , the influence of inevitable vibration in the frequency scanning interferometry based absolute distance measurement system is analyzed. The distance spectrum is broadened as the existence of Doppler effect caused by vibration, which will bring in a measurement error more than 103 times bigger than the changes of optical path difference. In order to decrease the influence of vibration, the changes of the optical path difference are monitored by a frequency stabilized laser, which runs parallel to the frequency scanning interferometry. The experiment has verified the effectiveness of this method.
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)
Dynamic analysis and vibration testing of CFRP drive-line system used in heavy-duty machine tool
Yang, Mo; Gui, Lin; Hu, Yefa; Ding, Guoping; Song, Chunsheng
2018-03-01
Low critical rotary speed and large vibration in the metal drive-line system of heavy-duty machine tool affect the machining precision seriously. Replacing metal drive-line with the CFRP drive-line can effectively solve this problem. Based on the composite laminated theory and the transfer matrix method (TMM), this paper puts forward a modified TMM to analyze dynamic characteristics of CFRP drive-line system. With this modified TMM, the CFRP drive-line of a heavy vertical miller is analyzed. And the finite element modal analysis model of the shafting is established. The results of the modified TMM and finite element analysis (FEA) show that the modified TMM can effectively predict the critical rotary speed of CFRP drive-line. And the critical rotary speed of CFRP drive-line is 20% higher than that of the original metal drive-line. Then, the vibration of the CFRP and the metal drive-line were tested. The test results show that application of the CFRP drive shaft in the drive-line can effectively reduce the vibration of the heavy-duty machine tool.
International Nuclear Information System (INIS)
Hasse, R.W.; Ghosh, G.
1982-01-01
The long-mean-free-path nuclear fluid dynamics is extended to include damping. First the damping stress is derived from the solution of the Boltzmann equation for a breathing spherical container filled with a Fermi gas. Then the corresponding damping force is incorporated into Euler equations of motion and energies and widths of low lying collective resonances are computed as eigenfrequencies of a vibrating nucleus under surface tension and Coulomb potential as well as the high lying isoscalar giant resonances as eigenfrequencies of an elastic nucleus. Maximum damping is obtained if the particle frequency approximately resonates with the wall frequency. Theoretical results are compared with experimental data and future improvements are indicated
Dynamic analysis and vibration testing of CFRP drive-line system used in heavy-duty machine tool
Mo Yang; Lin Gui; Yefa Hu; Guoping Ding; Chunsheng Song
2018-01-01
Low critical rotary speed and large vibration in the metal drive-line system of heavy-duty machine tool affect the machining precision seriously. Replacing metal drive-line with the CFRP drive-line can effectively solve this problem. Based on the composite laminated theory and the transfer matrix method (TMM), this paper puts forward a modified TMM to analyze dynamic characteristics of CFRP drive-line system. With this modified TMM, the CFRP drive-line of a heavy vertical miller is analyzed. ...
CSIR Research Space (South Africa)
Shatalov, M
2009-05-01
Full Text Available stream_source_info Shatalov2_2009.pdf.txt stream_content_type text/plain stream_size 22572 Content-Encoding UTF-8 stream_name Shatalov2_2009.pdf.txt Content-Type text/plain; charset=UTF-8 1 DYNAMICS OF ROTATING... AND VIBRATING THIN HEMISPHERICAL SHELL WITH MASS AND DAMPING IMPERFECTIONS AND PARAMETRICALLY DRIVEN BY DISCRETE ELECTRODES Michael Shatalov1,2 and Charlotta Coetzee2 1Sensor Science and Technology (SST) of CSIR Material Science and Manufacturing (MSM...
Teng, Lihua; Jiang, Tianran; Wang, Xia; Lai, Tianshu
2018-05-01
Carrier recombination and electron spin relaxation dynamics in asymmetric n-doped (110) GaAs/AlGaAs quantum wells are investigated with time-resolved pump-probe spectroscopy. The experiment results reveal that the measured carrier recombination time depends strongly on the polarization of pump pulse. With the same pump photon flux densities, the recombination time of spin-polarized carriers is always longer than that of the spin-balanced carriers except at low pump photon flux densities, this anomaly originates from the polarization-sensitive nonlinear absorption effect. Differing from the traditional views, in the low carrier density regime, the D'yakonov-Perel' (DP) mechanism can be more important than the Bir-Aronov-Pikus (BAP) mechanism, since the DP mechanism takes effect, the spin relaxation time in (110) GaAs QWs is shortened obviously via asymmetric doping.
Coherent dynamics of the localized vibrational modes of hydrogen in CaF2
Wells, J. P. R.; Rella, C. W.; Bradley, I. V.; Galbraith, I.; Pidgeon, C. R.
2000-01-01
We report the observation of giant quantum coherence effects in the localized modes of ionized hydrogen in synthetic fluorite. Infrared free induction decay experiments on the substitutional H+ center thew dramatic modulations at negative delay times due to interference between multiple vibrational
Effects of reagent translational and vibrational energy on the dynamics of endothermic reactions
International Nuclear Information System (INIS)
Krajnovich, D.; Zhang, Z.; Huisken, F.; Shen, Y.R.; Lee, Y.T.
1981-07-01
The endothermic reactions Br + CH 3 I → CH 3 + IBr (ΔH 0 0 = 13 kcal/mole) and Br + CF 3 I → CF 3 + IBr (ΔH 0 0 = 11 kcal/mole) have been studied by the crossed molecular beams method. Detailed center-of-mass contour maps of the IBr product flux as a function of recoil velocity and scattering angle are derived. For both systems it is found that the IBr product is sharply backward scattered with respect to the incident Br dirction, and that most of the available energy goes into product translation. Vibrational enhancement of the Br + CF 3 I reaction was investigated by using the infrared multiphoton absorption process to prepare highly vibrationally excited CF 3 I. At a collision energy of 31 kcal/mole (several times the barrier height), reagent vibrational energy appears to be less effective than an equivalent amount of (additional) translational energy in promoting reaction. More forward scattered IBr is produced in reactions of Br with vibrationally hot CF 3 I
Effects of reagent translational and vibrational energy on the dynamics of endothermic reactions
Energy Technology Data Exchange (ETDEWEB)
Krajnovich, D.; Zhang, Z.; Huisken, F.; Shen, Y.R.; Lee, Y.T.
1981-07-01
The endothermic reactions Br + CH/sub 3/I ..-->.. CH/sub 3/ + IBr (..delta..H/sub 0//sup 0/ = 13 kcal/mole) and Br + CF/sub 3/I ..-->.. CF/sub 3/ + IBr (..delta..H/sub 0//sup 0/ = 11 kcal/mole) have been studied by the crossed molecular beams method. Detailed center-of-mass contour maps of the IBr product flux as a function of recoil velocity and scattering angle are derived. For both systems it is found that the IBr product is sharply backward scattered with respect to the incident Br dirction, and that most of the available energy goes into product translation. Vibrational enhancement of the Br + CF/sub 3/I reaction was investigated by using the infrared multiphoton absorption process to prepare highly vibrationally excited CF/sub 3/I. At a collision energy of 31 kcal/mole (several times the barrier height), reagent vibrational energy appears to be less effective than an equivalent amount of (additional) translational energy in promoting reaction. More forward scattered IBr is produced in reactions of Br with vibrationally hot CF/sub 3/I.
The Shock and Vibration Bulletin. Part 4. Damping and Machinery Dynamics
1983-05-01
VIBRATION CHALLENGES IN J^.CROELECTRONICS MANUFACTURING Dr. Eric Ungar, Bolt Beranek and Newman, Inc., Cambridge, MA and Colin G. Gordon, Bolt...Modes)," Shock and Vibra- tion Bulletin No. 48, Sept. 1978. B.K. Wada, R. Bamford , and J.A. Garba, "Equivalent Spring-Mass Sys- tems: A Physical
First principles study of vibrational dynamics of ceria-titania hybrid clusters
Energy Technology Data Exchange (ETDEWEB)
Majid, Abdul, E-mail: abdulmajid40@yahoo.com; Bibi, Maryam [University of Gujrat, Department of Physics (Pakistan)
2017-04-15
Density functional theory based calculations were performed to study vibrational properties of ceria, titania, and ceria-titania hybrid clusters. The findings revealed the dominance of vibrations related to oxygen when compared to those of metallic atoms in the clusters. In case of hybrid cluster, the softening of normal modes related to exterior oxygen atoms in ceria and softening/hardening of high/low frequency modes related to titania dimmers are observed. The results calculated for monomers conform to symmetry predictions according to which three IR and three Raman active modes were detected for TiO{sub 2}, whereas two IR active and one Raman active modes were observed for CeO{sub 2}. The comparative analysis indicates that the hybrid cluster CeTiO{sub 4} contains simultaneous vibrational fingerprints of the component dimmers. The symmetry, nature of vibrations, IR and Raman activity, intensities, and atomic involvement in different modes of the clusters are described in detail. The study points to engineering of CeTiO{sub 4} to tailor its properties for technological visible region applications in photocatalytic and electrochemical devices.
Variational formulation of relaxed and multi-region relaxed magnetohydrodynamics
Dewar, R. L.; Yoshida, Z.; Bhattacharjee, A.; Hudson, S. R.
2015-12-01
> Ideal magnetohydrodynamics (IMHD) is strongly constrained by an infinite number of microscopic constraints expressing mass, entropy and magnetic flux conservation in each infinitesimal fluid element, the latter preventing magnetic reconnection. By contrast, in the Taylor relaxation model for formation of macroscopically self-organized plasma equilibrium states, all these constraints are relaxed save for the global magnetic fluxes and helicity. A Lagrangian variational principle is presented that leads to a new, fully dynamical, relaxed magnetohydrodynamics (RxMHD), such that all static solutions are Taylor states but also allows state with flow. By postulating that some long-lived macroscopic current sheets can act as barriers to relaxation, separating the plasma into multiple relaxation regions, a further generalization, multi-region relaxed magnetohydrodynamics (MRxMHD) is developed.
Vibration of hydraulic machinery
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...
1987-01-01
Environ Corporation's relaxation system is built around a body lounge, a kind of super easy chair that incorporates sensory devices. Computer controlled enclosure provides filtered ionized air to create a feeling of invigoration, enhanced by mood changing aromas. Occupant is also surrounded by multidimensional audio and the lighting is programmed to change colors, patterns, and intensity periodically. These and other sensory stimulators are designed to provide an environment in which the learning process is stimulated, because research has proven that while an individual is in a deep state of relaxation, the mind is more receptive to new information.
International Nuclear Information System (INIS)
Bauchy, M.; Kachmar, A.; Micoulaut, M.
2014-01-01
The structural, vibrational, electronic, and dynamic properties of amorphous and liquid As x Se 1-x (0.10
Energy Technology Data Exchange (ETDEWEB)
Bauchy, M. [Department of Civil and Environmental Engineering, University of California, Los Angeles, California 90095-1593 (United States); Kachmar, A. [Laboratoire de Physique Théorique de la Matière Condensée, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris Cedex 05 (France); Qatar Environment and Energy Research Institute, Qatar Foundation, P.O. Box 5825, Doha (Qatar); Micoulaut, M., E-mail: mmi@lptl.jussieu.fr [Laboratoire de Physique Théorique de la Matière Condensée, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris Cedex 05 (France)
2014-11-21
The structural, vibrational, electronic, and dynamic properties of amorphous and liquid As{sub x}Se{sub 1-x} (0.10
International Nuclear Information System (INIS)
Hoffmann, S.K.
2000-01-01
Temperature cw-EPR and pulsed EPR electron spin echo experiments were performed for a low concentration of Cu 2+ ions in cubic SrF 2 crystals. The well resolved EPR spectrum at low temperatures (below 30 K) with parameters g parallel = 2.493, g perpendicular = 2.083, A parallel = 121, A perpendicular = 8.7, A parallel ( 19 F) = 135, A parallel ( 19 F) = 33.0 (A-values in 10 -4 cm -1 ) is transformed continuously into a single broad line above 225 K on heating, due to the g-factor shift and EPR line broadening. These data along with the angular variation EPR data are described in terms of a pseudo-Jahn-Teller effect of (T 2g +A 2u )x(a 1g +e g +t 1u ) type producing six off-centre positions of the Cu 2+ ion in the fluorine cube. Above 30 K a two-step averaging g -factor process occurs and is governed by vibronic dynamics between potential wells of the off-centre positions. This dynamics governs the electron spin relaxation in the whole temperature range. The electron spin-lattice relaxation rate 1/T 1 grows rapidly by six orders of magnitude in the temperature range 30-100 K and is determined by the Orbach-type process with excitations to two excited vibronic levels of energy 83 and 174 cm -1 . For higher temperatures the relaxation is dominated by overbarrier jumps leading to the isotropic EPR spectrum above 225 K. The phase memory time T M has the rigid lattice value 3.5 μs determined by nuclear spectral diffusion and its temperature variation is governed by the vibronic dynamics indicating that the excitations between vibronic levels produce a dephasing of the electron spin precessional motion. (author)
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.
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.
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.
International Nuclear Information System (INIS)
Bogoliubov, N.N. Jr.; Prykarpatsky, A.K.; Gucwa, I.; Golenia, J.
2007-12-01
Short-wave perturbations in a relaxing medium, governed by a special reduction of the Ostrovsky evolution equation, and later derived by Whitham, are studied using the gradient-holonomic integrability algorithm.The bi-Hamiltonicity and complete integrability of the corresponding dynamical system is stated and an infinite hierarchy of commuting to each other conservation laws of dispersive type are found. The two- and four-dimensional invariant reductions are studied in detail. The well defined regularization of the model is constructed and its Lax type integrability is discussed. (author)
Directory of Open Access Journals (Sweden)
Grančičová Ivana
2015-12-01
Full Text Available The paper is basically focused on the process of form finding by the dynamic relaxation method (DRM with the aid of computational tools that enable us to make many calculations with different inputs. There are many important input values with a significant impact on the course of the calculations and the resulting displacement of a structure. One of these values is Young’s modulus of elasticity. This value has a considerable impact on the final displacement of a grid shell structure and the resulting internal forces.
Vibrational dynamics of amorphous metals by inelastic neutron and raman scattering
International Nuclear Information System (INIS)
Lustig, N.E.
1986-01-01
Time-of-flight inelastic neutron scattering and Raman measurements were performed on amorphous (a-) metals. The neutron-weighted vibrational density of states, G(E), obtained for a-Fe 78 P 22 , a-Ni 82 B 18 and a-Ni 67 B 33 transition metal metalloid alloys (TM-m), indicated two major vibrational bands: a low frequency acoustic-like band and a high frequency optic-like band, derived from TM-TM and TM-m interactions, respectively. Similar neutron measurements were performed on the corresponding polycrystalline (c-) alloys, c-Fe 3 P and c-Ni 2 B. A comparison of the amorphous and crystalline densities of states indicates the elimination of sharp features and the addition of vibrational states at low and high frequencies upon amorphization. The experimental G(E) results for a-Fe 78 P 22 are in good agreement with the theoretically predicted spectrum. A comparison between the a-Ni 67 B 33 and the phenomenologically broadened c-Ni 2 B spectrum indicates a change in the short-range order. This finding is consistent with structural measurements on this alloy. Raman measurements were carried out using interference enhanced Raman spectroscopy (IERS) on thin film Ni-B alloys. The measured spectra provide information about the weighted phonon density of states, and is in good agreement with the neutron results
McCaffery, Anthony J.
2018-03-01
This study of near-resonant, vibration-vibration (V-V) gas-phase energy transfer in diatomic molecules uses the theoretical/computational method, of Marsh & McCaffery (Marsh & McCaffery 2002 J. Chem. Phys. 117, 503 (doi:10.1063/1.1489998)) The method uses the angular momentum (AM) theoretical formalism to compute quantum-state populations within the component molecules of large, non-equilibrium, gas mixtures as the component species proceed to equilibration. Computed quantum-state populations are displayed in a number of formats that reveal the detailed mechanism of the near-resonant V-V process. Further, the evolution of quantum-state populations, for each species present, may be followed as the number of collision cycles increases, displaying the kinetics of evolution for each quantum state of the ensemble's molecules. These features are illustrated for ensembles containing vibrationally excited N2 in H2, O2 and N2 initially in their ground states. This article is part of the theme issue `Modern theoretical chemistry'.
International Nuclear Information System (INIS)
Mizuno, Takeshi; Takasaki, Masaya; Ishino, Yuji
2016-01-01
Switching stiffness control is applied to attenuate vibration in the lateral directions in an active magnetic suspension system with electromagnets operated in differential mode. The magnetic suspension system using the attractive force between magnetized bodies is inherently unstable in the normal direction so that feedback control is necessary to achieve stable suspension. In contrast, it can be stable in the lateral directions due to the edge effects in the magnetic circuits. In several applications, such passive suspension is used in combination with the active one to reduce cost and space. However, damping in the lateral directions is generally small. As a result, induced vibrations in these directions are hardly attenuated. To suppress such vibration without any additional actuator (electromagnet), switching stiffness control is applied to an magnetic suspension system operated in the differential mode. The stiffness in the lateral direction is adjusted by varying the bias currents of an opposed pair of electromagnets located in the normal direction simultaneously according to the motion of the suspended object. When the varied bias currents are adjusted for the additive normal forces cancel each other, such control does not affect the suspension in the normal direction. The effectiveness of the proposed control methods is confirmed experimentally. (paper)
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.
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.
Xian, Guangming
2018-03-01
A method for predicting the optimal vibration field parameters by least square support vector machine (LS-SVM) is presented in this paper. One convenient and commonly used technique for characterizing the the vibration flow field of polymer melts films is small angle light scattering (SALS) in a visualized slit die of the electromagnetism dynamic extruder. The optimal value of vibration vibration frequency, vibration amplitude, and the maximum light intensity projection area can be obtained by using LS-SVM for prediction. For illustrating this method and show its validity, the flowing material is used with polypropylene (PP) and fifteen samples are tested at the rotation speed of screw at 36rpm. This paper first describes the apparatus of SALS to perform the experiments, then gives the theoretical basis of this new method, and detail the experimental results for parameter prediction of vibration flow field. It is demonstrated that it is possible to use the method of SALS and obtain detailed information on optimal parameter of vibration flow field of PP melts by LS-SVM.
Shreeman, Paul K.
The statistical dynamical diffraction theory, which has been initially developed by late Kato remained in obscurity for many years due to intense and difficult mathematical treatment that proved to be quite challenging to implement and apply. With assistance of many authors in past (including Bushuev, Pavlov, Pungeov, and among the others), it became possible to implement this unique x-ray diffraction theory that combines the kinematical (ideally imperfect) and dynamical (the characteristically perfect diffraction) into a single system of equations controlled by two factors determined by long range order and correlation function within the structure. The first stage is completed by the publication (Shreeman and Matyi, J. Appl. Cryst., 43, 550 (2010)) demonstrating the functionality of this theory with new modifications hence called modified statistical dynamical diffraction theory (mSDDT). The foundation of the theory is also incorporated into this dissertation, and the next stage of testing the model against several ion-implanted SiGe materials has been published: (Shreeman and Matyi, physica status solidi (a)208(11), 2533-2538, 2011). The dissertation with all the previous results summarized, dives into comprehensive analysis of HRXRD analyses complete with several different types of reflections (symmetrical, asymmetrical and skewed geometry). The dynamical results (with almost no defects) are compared with well-known commercial software. The defective materials, to which commercially available modeling software falls short, is then characterized and discussed in depth. The results will exemplify the power of the novel approach in the modified statistical dynamical diffraction theory: Ability to detect and measure defective structures qualitatively and quantitatively. The analysis will be compared alongside with TEM data analysis for verification and confirmation. The application of this theory will accelerate the ability to quickly characterize the relaxed
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.
Jha, Santosh Kumar; Ji, Minbiao; Gaffney, Kelly J.; Boxer, Steven G.
2012-01-01
Little is known about the reorganization capacity of water molecules at the active sites of enzymes and how this couples to the catalytic reaction. Here, we study the dynamics of water molecules at the active site of a highly proficient enzyme, Δ5-3-ketosteroid isomerase (KSI), during a light-activated mimic of its catalytic cycle. Photo-excitation of a nitrile containing photo-acid, coumarin183 (C183), mimics the change in charge density that occurs at the active site of KSI during the first step of the catalytic reaction. The nitrile of C183 is exposed to water when bound to the KSI active site, and we used time-resolved vibrational spectroscopy as a site-specific probe to study the solvation dynamics of water molecules in the vicinity of the nitrile. We observed that water molecules at the active site of KSI are highly rigid, during the light-activated catalytic cycle, compared to the solvation dynamics observed in bulk water. Based upon this result we hypothesize that rigid water dipoles at the active site might help in the maintenance of the pre-organized electrostatic environment required for efficient catalysis. The results also demonstrate the utility of nitrile probes in measuring the dynamics of local (H-bonded) water molecules in contrast to the commonly used fluorescence methods which measure the average behavior of primary and subsequent spheres of solvation. PMID:22931297
Energy Technology Data Exchange (ETDEWEB)
Teichler, Helmar [Inst. Materialphysik, Univ Goettingen (Germany)
2013-07-01
In glass-forming melts the decay of structural fluctuation shows the well known transition from beta-relaxation (von-Schweidler law with exponent b) to alpha-decay (KWW law with exponent beta). Here we present results from molecular dynamics simulations for a metallic glass forming Ni0.5Zr0.5 model aimed at giving an understanding of this transition on the atomistic scale. At the considered temperature below mode coupling Tc, the dynamics of the system can be interpreted by residence of the particles in their neighbour cages and escape from the cages as rare processes. Our analysis yields that the fraction of residing particles is characterized by a hierarchical law in time, with von-Schweidler b explicitly related to the exponent of this law. In the alpha-decay regime the stretching exponent reflects, in addition, floating of the cages due to strain effects of escaped particles. Accordingly, the change from beta-relaxation to alpha-decay indicates the transition from low to large fraction of escaped particles.
Energy Technology Data Exchange (ETDEWEB)
Peng, Jeffrey W., E-mail: jpeng@nd.edu; Wilson, Brian D.; Namanja, Andrew T. [University of Notre Dame, Department of Chemistry and Biochemistry (United States)
2009-09-15
Flexible ligands pose challenges to standard structure-activity studies since they frequently reorganize their conformations upon protein binding and catalysis. Here, we demonstrate the utility of side chain {sup 13}C relaxation dispersion measurements to identify and quantify the conformational dynamics that drive this reorganization. The dispersion measurements probe methylene {sup 13}CH{sub 2} and methyl {sup 13}CH{sub 3} groups; the latter are highly prevalent side chain moieties in known drugs. Combining these side chain studies with existing backbone dispersion studies enables a comprehensive investigation of {mu}s-ms conformational dynamics related to binding and catalysis. We perform these measurements at natural {sup 13}C abundance, in congruence with common pharmaceutical research settings. We illustrate these methods through a study of the interaction of a phosphopeptide ligand with the peptidyl-prolyl isomerase, Pin1. The results illuminate the side-chain moieties that undergo conformational readjustments upon complex formation. In particular, we find evidence that multiple exchange processes influence the side chain dispersion profiles. Collectively, our studies illustrate how side-chain relaxation dispersion can shed light on ligand conformational transitions required for activity, and thereby suggest strategies for its optimization.
Czech Academy of Sciences Publication Activity Database
Andrushchenko, Valery; Benda, Ladislav; Páv, Ondřej; Dračínský, Martin; Bouř, Petr
2015-01-01
Roč. 119, č. 33 (2015), s. 10682-10692 ISSN 1520-6106 R&D Projects: GA ČR GA13-26526S; GA ČR GAP208/11/0105; GA ČR GA13-03978S; GA ČR GA15-09072S Grant - others:GA AV ČR(CZ) M200550902; GA MŠk(CZ) LM2010005; GA MŠk(CZ) ED3.2.00/08.0144 Institutional support: RVO:61388963 Keywords : DNA phosphate group * vibrational spectroscopy * spectra simulations * MD/DFT Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.187, year: 2015
Vibrations versus collisions and the iterative structure of two-body dynamics
International Nuclear Information System (INIS)
Pfitzner, A.; Cassing, W.; Peter, A.
1993-11-01
The two-body correlation function is decomposed into two channel correlation functions for the pp- and the ph-channel. The associated coupled equations describe the evolution in the respective channels as well as their mixing. Integration of the ph-channel in terms of vibrational RPA-states yields a closed equation for the correlations in the pp-channel comprising phonon-particle coupling and a memory term. In the stationary limit the equation for a generalised effective interaction is derived which iterates both the G-matrix (ladders) and the polarisation matrix (loops), thus accounting nonperturbatively for the mixing of ladders and loops. (orig.)
Mondal, Anirban; Balasubramanian, Sundaram
2015-02-05
Hydrogen bonding in alkylammonium based protic ionic liquids was studied using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. Normal-mode analysis within the harmonic approximation and power spectra of velocity autocorrelation functions were used as tools to obtain the vibrational spectra in both the gas phase and the crystalline phases of these protic ionic liquids. The hydrogen bond vibrational modes were identified in the 150-240 cm(-1) region of the far-infrared (far-IR) spectra. A blue shift in the far-IR mode was observed with an increasing number of hydrogen-bonding sites on the cation; the exact peak position is modulated by the cation-anion hydrogen bond strength. Sub-100 cm(-1) bands in the far-IR spectrum are assigned to the rattling motion of the anions. Calculated NMR chemical shifts of the acidic protons in the crystalline phase of these salts also exhibit the signature of cation-anion hydrogen bonding.
Morishita, Tetsuya
2009-05-21
We report a first-principles study of the structural, electronic, and dynamical properties of high-density amorphous (HDA) silicon, which was found to be formed by pressurizing low-density amorphous (LDA) silicon (a normal amorphous Si) [T. Morishita, Phys. Rev. Lett. 93, 055503 (2004); P. F. McMillan, M. Wilson, D. Daisenberger, and D. Machon, Nature Mater. 4, 680 (2005)]. Striking structural differences between HDA and LDA are revealed. The LDA structure holds a tetrahedral network, while the HDA structure contains a highly distorted tetrahedral network. The fifth neighboring atom in HDA tends to be located at an interstitial position of a distorted tetrahedron composed of the first four neighboring atoms. Consequently, the coordination number of HDA is calculated to be approximately 5 unlike that of LDA. The electronic density of state (EDOS) shows that HDA is metallic, which is consistent with a recent experimental measurement of the electronic resistance of HDA Si. We find from local EDOS that highly distorted tetrahedral configurations enhance the metallic nature of HDA. The vibrational density of state (VDOS) also reflects the structural differences between HDA and LDA. Some of the characteristic vibrational modes of LDA are dematerialized in HDA, indicating the degradation of covalent bonds. The overall profile of the VDOS for HDA is found to be an intermediate between that for LDA and liquid Si under pressure (high-density liquid Si).
Giri, Ashutosh; Hopkins, Patrick E.
2017-12-01
Fullerene condensed-matter solids can possess thermal conductivities below their minimum glassy limit while theorized to be stiffer than diamond when crystallized under pressure. These seemingly disparate extremes in thermal and mechanical properties raise questions into the pressure dependence on the thermal conductivity of C60 fullerite crystals, and how the spectral contributions to vibrational thermal conductivity changes under applied pressure. To answer these questions, we investigate the effect of strain on the thermal conductivity of C60 fullerite crystals via pressure-dependent molecular dynamics simulations under the Green-Kubo formalism. We show that the thermal conductivity increases rapidly with compressive strain, which demonstrates a power-law relationship similar to their stress-strain relationship for the C60 crystals. Calculations of the density of states for the crystals under compressive strains reveal that the librational modes characteristic in the unstrained case are diminished due to densification of the molecular crystal. Over a large compression range (0-20 GPa), the Leibfried-Schlömann equation is shown to adequately describe the pressure dependence of thermal conductivity, suggesting that low-frequency intermolecular vibrations dictate heat flow in the C60 crystals. A spectral decomposition of the thermal conductivity supports this hypothesis.
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.
Rossi, Mariana; Liu, Hanchao; Paesani, Francesco; Bowman, Joel; Ceriotti, Michele
2014-11-14
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these limitations can be traced down to two approaches: methods that treat a small subset of the degrees of freedom with rigorous quantum mechanics, considering the rest of the system as a static or classical environment, and methods that treat the whole system quantum mechanically, but using approximate dynamics. Here, we perform a systematic comparison between these two philosophies for the description of quantum effects in vibrational spectroscopy, taking the Embedded Local Monomer model and a mixed quantum-classical model as representatives of the first family of methods, and centroid molecular dynamics and thermostatted ring polymer molecular dynamics as examples of the latter. We use as benchmarks D2O doped with HOD and pure H2O at three distinct thermodynamic state points (ice Ih at 150 K, and the liquid at 300 K and 600 K), modeled with the simple q-TIP4P/F potential energy and dipole moment surfaces. With few exceptions the different techniques yield IR absorption frequencies that are consistent with one another within a few tens of cm(-1). Comparison with classical molecular dynamics demonstrates the importance of nuclear quantum effects up to the highest temperature, and a detailed discussion of the discrepancies between the various methods let us draw some (circumstantial) conclusions about the impact of the very different approximations that underlie them. Such cross validation between radically different approaches could indicate a way forward to further improve the state of the art in simulations of condensed-phase quantum dynamics.
International Nuclear Information System (INIS)
Quack, M.
1983-01-01
The description and definition of intramolecular vibrational relaxation processes is discussed within the framework of the quantum mechanical and statistical mechanical equations of motion. The evidence from quite different experimental sources is summarized under the common aspect of vibrational relaxation. Although much of the evidence remains ambiguous, there is good indication that a localized vibrational excitation relaxes typically in 0.1 to 10 picoseconds, which is long compared to many optical and reactive processes
Energy Technology Data Exchange (ETDEWEB)
Dimitrievska, Mirjana; White, James L.; Zhou, Wei; Stavila, Vitalie; Klebanoff, Leonard E.; Udovic, Terrence J.
2016-01-01
The structure-dependent vibrational properties of different Mg(BH4)2 polymorphs (..alpha.., ..beta.., ..gamma.., and ..delta.. phases) were investigated with a combination of neutron vibrational spectroscopy (NVS) measurements and density functional theory (DFT) calculations, with emphasis placed on the effects of the local structure and orientation of the BH4- anions. DFT simulations closely match the neutron vibrational spectra. The main bands in the low-energy region (20-80 meV) are associated with the BH4- librational modes. The features in the intermediate energy region (80-120 meV) are attributed to overtones and combination bands arising from the lower-energy modes. The features in the high-energy region (120-200 meV) correspond to the BH4- symmetric and asymmetric bending vibrations, of which four peaks located at 140, 142, 160, and 172 meV are especially intense. There are noticeable intensity distribution variations in the vibrational bands for different polymorphs. This is explained by the differences in the spatial distribution of BH4- anions within various structures. An example of the possible identification of products after the hydrogenation of MgB2, using NVS measurements, is presented. These results provide fundamental insights of benefit to researchers currently studying these promising hydrogen-storage materials.
Spin-lattice relaxation of individual solid-state spins
Norambuena, A.; Muñoz, E.; Dinani, H. T.; Jarmola, A.; Maletinsky, P.; Budker, D.; Maze, J. R.
2018-03-01
Understanding the effect of vibrations on the relaxation process of individual spins is crucial for implementing nanosystems for quantum information and quantum metrology applications. In this work, we present a theoretical microscopic model to describe the spin-lattice relaxation of individual electronic spins associated to negatively charged nitrogen-vacancy centers in diamond, although our results can be extended to other spin-boson systems. Starting from a general spin-lattice interaction Hamiltonian, we provide a detailed description and solution of the quantum master equation of an electronic spin-one system coupled to a phononic bath in thermal equilibrium. Special attention is given to the dynamics of one-phonon processes below 1 K where our results agree with recent experimental findings and analytically describe the temperature and magnetic-field scaling. At higher temperatures, linear and second-order terms in the interaction Hamiltonian are considered and the temperature scaling is discussed for acoustic and quasilocalized phonons when appropriate. Our results, in addition to confirming a T5 temperature dependence of the longitudinal relaxation rate at higher temperatures, in agreement with experimental observations, provide a theoretical background for modeling the spin-lattice relaxation at a wide range of temperatures where different temperature scalings might be expected.
García-Vela, A; Janda, K C
2006-01-21
Wave-packet simulations of the Ne-Br2(B,upsilon') vibrational predissociation dynamics in the range upsilon' = 16-29 are reported. The aim is to interpret recent time-dependent pump-probe experiments [Cabrera et al., J. Chem. Phys. 123, 054311 (2005)]. Good agreement is found between the calculated and the experimental lifetimes corresponding to decay of the Ne-Br2(B,upsilon') initial state and to appearance of Br2(B,upsilonBr2(B,upsilonBr2(B,upsilonBr2 distances greater than 15 angstroms. In the light of the results, a structure of the spectrum of continuum resonances is suggested and discussed.
Fayer, M D
2009-01-01
A wide variety of molecular systems undergo fast structural changes under thermal equilibrium conditions. Such transformations are involved in a vast array of chemical problems. Experimentally measuring equilibrium dynamics is a challenging problem that is at the forefront of chemical research. This review describes ultrafast 2D IR vibrational echo chemical exchange experiments and applies them to several types of molecular systems. The formation and dissociation of organic solute-solvent complexes are directly observed. The dissociation times of 13 complexes, ranging from 4 ps to 140 ps, are shown to obey a relationship that depends on the complex's formation enthalpy. The rate of rotational gauche-trans isomerization around a carbon-carbon single bond is determined for a substituted ethane at room temperature in a low viscosity solvent. The results are used to obtain an approximate isomerization rate for ethane. Finally, the time dependence of a well-defined single structural transformation of a protein is measured.
Fournier, Frédéric; Zheng, Wanquan; Carrez, Serge; Dubost, Henri; Bourguignon, Bernard
2004-09-01
Interaction of CO adsorbed on Pt(111) with electrons and phonons is studied experimentally by means of a pump-probe experiment where CO is probed by IR+visible sum frequency generation under a pump laser intensity that allows photodesorption. Vibrational spectra of CO internal stretch are obtained as a function of pump-probe delay. A two-temperature and anharmonic coupling model is used to extract from the spectra the real time variations of CO peak frequency and dephasing time. The main conclusions are the following: (i) The CO stretch is perturbed by two low-frequency modes, assigned to frustrated rotation and frustrated translation. (ii) The frustrated rotation is directly coupled to electrons photoexcited in Pt(111) by the pump laser. (iii) There is no evidence of Pt-CO stretch excitation in the spectra. The implications for the photodesorption dynamics are discussed.
Relaxation from particle production
Energy Technology Data Exchange (ETDEWEB)
Hook, Anson; Marques-Tavares, Gustavo [Stanford Institute for Theoretical Physics, Stanford University, Stanford, CA 94305 (United States)
2016-12-20
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.
Vendrell, Oriol; Brill, Michael; Gatti, Fabien; Lauvergnat, David; Meyer, Hans-Dieter
2009-06-21
Quantum dynamical calculations are reported for the zero point energy, several low-lying vibrational states, and the infrared spectrum of the H(5)O(2)(+) cation. The calculations are performed by the multiconfiguration time-dependent Hartree (MCTDH) method. A new vector parametrization based on a mixed Jacobi-valence description of the system is presented. With this parametrization the potential energy surface coupling is reduced with respect to a full Jacobi description, providing a better convergence of the n-mode representation of the potential. However, new coupling terms appear in the kinetic energy operator. These terms are derived and discussed. A mode-combination scheme based on six combined coordinates is used, and the representation of the 15-dimensional potential in terms of a six-combined mode cluster expansion including up to some 7-dimensional grids is discussed. A statistical analysis of the accuracy of the n-mode representation of the potential at all orders is performed. Benchmark, fully converged results are reported for the zero point energy, which lie within the statistical uncertainty of the reference diffusion Monte Carlo result for this system. Some low-lying vibrationally excited eigenstates are computed by block improved relaxation, illustrating the applicability of the approach to large systems. Benchmark calculations of the linear infrared spectrum are provided, and convergence with increasing size of the time-dependent basis and as a function of the order of the n-mode representation is studied. The calculations presented here make use of recent developments in the parallel version of the MCTDH code, which are briefly discussed. We also show that the infrared spectrum can be computed, to a very good approximation, within D(2d) symmetry, instead of the G(16) symmetry used before, in which the complete rotation of one water molecule with respect to the other is allowed, thus simplifying the dynamical problem.