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Sample records for dependent vibrational properties

  1. Chemical effects on vibrational properties of adsorbed molecules on metal surfaces: Coverage dependence

    NASA Astrophysics Data System (ADS)

    Ueba, H.

    1987-10-01

    Vibrational properties of chemisorbed molecules on metal surfaces are studied with a focus on the coverage dependent chemical shift of the frequencies. Available experimental data of a CO adsorption on transition metal and noble metal surfaces are analyzed in the light of the coverage dependent back-donation into the 2 π* orbitals of chemisorbed CO molecules. The vibrational frequency ωCO of the intramolecular stretching mode exhibits a downward shift of varying magnitude, depending on the amount of back-donation into the 2 π* orbitals of the chemisorbed CO. On increasing the coverage θ, ωCO usually increases due to the dipole-dipole interaction. On Cu surfaces, however, the shifts are relatively small, or in some cases, negative. So far, this anomalous frequency shift with θ is understood as a result of competitive effect between the upward dipole Ωdip and the downward chemical shift Ωchem associated with back-donation. The purpose of this paper is to establish the possible origin of the downward frequency shift through the electronic properties of an incomplete monolayer of adsorbates. The adsorbate density of states ρa is calculated by means of the coherent potential approximation, in which the electron hopping between the adsorbates (band formation effect) and the depolarization effect due to the proximity of ionized adsorbed molecules are taken into account. The change of the occupied portion of ρa and ρa ( ɛF) at the Fermi level ɛF with increasing θ then manifests itself in the coverage dependent Ωchem not only due to the static back-donation, but also due to the dynamical charge fluctuation during vibrational excitation. It is found that in a weakly chemisorbed system, such as CO/Cu, the negative Ωchem amounts to Ωdip at low θ. Consequently the apparent total frequency shift remains almost constant. As the coverage increases, Ωchem becomes larger than Ωdip due to the band effect. It is also shown that the variation of the back

  2. Temperature dependent structural, vibrational and magnetic properties of K3Gd5(PO4)6.

    PubMed

    Bevara, Samatha; Achary, S Nagabhusan; Mishra, Karuna Kara; Ravindran, T R; Sinha, Anil K; Sastry, P U; Tyagi, Avesh Kumar

    2017-02-22

    Herein we report the evolution of the crystal structure of K3Gd5(PO4)6 in the temperature range from 20 K to 1073 K, as observed from variable temperature X-ray diffraction and Raman spectroscopic studies. K3Gd5(PO4)6 has an open tunnel containing a three dimensional structure built by [Gd5(PO4)6](3-) ions which in turn are formed of PO4 tetrahedra and GdOn (n = 8 and 9) polyhedra. The empty tunnels in the structure are occupied by K(+) ions and maintain charge neutrality in the lattice. Evolution of unit cell parameters with temperature shows a systematic increase with temperature. The average axial thermal expansion coefficients between 20 K and 1073 K are: αa = 10.6 × 10(-6) K(-1), αb = 5.5 × 10(-6) K(-1) and αc = 16.4 × 10(-6) K(-1). The evolution of distortion indices of the various coordination polyhedra with temperature indicates a gradual decrease with increasing temperature, while those of Gd2O9 and K2O8 polyhedra show opposite trends. The overall anisotropy of the lattice thermal expansion is found to be controlled largely by the effect of temperature on GdOn polyhedra and their linkages. Temperature dependent Raman spectroscopic studies indicated that the intensities and wavenumbers of most of the Raman modes decrease continuously with increasing temperature. Anharmonic analyses of Raman modes indicated that the lattice, rigid translation and librational modes have larger contributions towards thermal expansion of K3Gd5(PO4)6 compared to high frequency internal modes. The temperature and field dependent magnetic measurements indicated no long range ordering down to 2 K and the observed effective magnetic moment per Gd(3+) ion and the Weiss constant are 7.91 μB and 0.38 K, respectively.

  3. Frequency-Dependent Attenuation of Blasting Vibration Waves

    NASA Astrophysics Data System (ADS)

    Zhou, Junru; Lu, Wenbo; Yan, Peng; Chen, Ming; Wang, Gaohui

    2016-10-01

    The dominant frequency, in addition to the peak particle velocity, is a critical factor for assessing adverse effects of the blasting vibration on surrounding structures; however, it has not been fully considered in blasting design. Therefore, the dominant frequency-dependent attenuation mechanism of blast-induced vibration is investigated in the present research. Starting with blasting vibration induced by a spherical charge propagating in an infinite viscoelastic medium, a modified expression of the vibration amplitude spectrum was derived to reveal the frequency dependency of attenuation. Then, ground vibration induced by more complex and more commonly used cylindrical charge that propagates in a semi-infinite viscoelastic medium was analyzed by numerical simulation. Results demonstrate that the absorptive property of the medium results in the frequency attenuation versus distance, whereas a rapid drop or fluctuation occurs during the attenuation of ground vibration. Fluctuation usually appears at moderate to far field, and the dominant frequency generally decreases to half the original value when rapid drop occurs. The decay rate discrepancy between different frequency components and the multimodal structure of vibration spectrum lead to the unsmooth frequency-dependent attenuation. The above research is verified by two field experiments. Furthermore, according to frequency-based vibration standards, frequency drop and fluctuation should be considered when evaluating blast safety. An optimized piecewise assessment is proposed for more accurate evaluation: With the frequency drop point as the breakpoint, the assessment is divided into two independent sections along the propagating path.

  4. Buckling and free vibration of shallow curved micro/nano-beam based on strain gradient theory under thermal loading with temperature-dependent properties

    NASA Astrophysics Data System (ADS)

    Rahmani, O.; Hosseini, S. A. H.; Ghoytasi, I.; Golmohammadi, H.

    2017-01-01

    In this study, influences of a uniform thermomechanical loading in buckling and free vibration of a curved FG microbeam have been investigated, based on strain gradient theory (SGT) theory and Timoshenko beam model. Distribution of structural materials varies continuously in thickness direction due to power-law exponent. Unlike classical models, this novel model employs three length scale parameters which can capture the size effect. This work is based on SGT theory and Timoshenko beam model. Governing equation of motion and associated boundary condition have been developed based on Hamilton's principle, which is the specified case of virtual work theorem. In continuance, final differential equations were solved by Navier's solution method and the results have been presented. Moreover, influences of dimensionless length-to-thickness ratio (aspect ratio), dimensionless length scale parameter, power-law exponent, temperature difference and arc angle for various values of mode numbers on natural frequency and critical temperature by considering temperature-dependent material properties have been investigated. In order to validate accomplished study, some of the results were compared with those of previous works. It has been concluded that applying a thermomechanical loading on a FG microbeam causes the natural frequency to become more sensitive about variations of geometrical, physical and mechanical properties and characteristics.

  5. Systematic vibration thermodynamic properties of bromine

    NASA Astrophysics Data System (ADS)

    Liu, G. Y.; Sun, W. G.; Liao, B. T.

    2015-11-01

    Based on the analysis of the maturity and finiteness of vibrational levels of bromine molecule in ground state and evaluating the effect on statistical computation, according to the elementary principles of quantum statistical theorem, using the full set of bromine molecular vibrational levels determined with algebra method, the statistical contribution for bromine systematical macroscopic thermodynamic properties is discussed. Thermodynamic state functions Helmholtz free energy, entropy and observable vibration heat capacity are calculated. The results show that the determination of full set of vibrational levels and maximum vibrational quantum number is the key in the correct statistical analysis of bromine systematical thermodynamic property. Algebra method results are clearly different from data of simple harmonic oscillator and the related algebra method results are no longer analytical but numerical and are superior to simple harmonic oscillator results. Compared with simple harmonic oscillator's heat capacities, the algebra method's heat capacities are more consistent with the experimental data in the given temperature range of 600-2100 K.

  6. Isomer-dependent vibrational coherence in ultrafast photoisomerization

    NASA Astrophysics Data System (ADS)

    Léonard, J.; Briand, J.; Fusi, S.; Zanirato, V.; Olivucci, M.; Haacke, S.

    2013-10-01

    Molecular switches based on the N-alkylated indanylidene-pyrroline (NAIP) framework mimic some of the outstanding double bond photoisomerization properties of retinal Schiff bases in rhodopsin, most notably, the occurrence of vibrational coherences in the excited and photoproduct ground states. Focusing on the zwitterionic NAIP switch and using broadband transient absorption spectroscopy, our previous investigation of the Z to E photoisomerization dynamics is now extended to the study of the backward E to Z photoisomerization and to the role of the solvent on the vibrational coherence accompanying the photoreaction. Despite very similar signatures of excited-state vibrational coherence and similar isomerization times, the backward reaction has a significantly smaller isomerization yield than the forward reaction, and most interestingly, does not display ground state coherences. This indicates that both the quantum yield and vibrational dephasing depend critically on the photochemical reaction path followed to reach the ground potential energy surface. In addition, investigation of the effect of the solvent viscosity shows that vibrational dephasing is mainly an intramolecular process.

  7. Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties.

    PubMed

    Kongsted, Jacob; Christiansen, Ove

    2006-09-28

    An automatic and general procedure for the calculation of geometrical derivatives of the energy and general property surfaces for molecular systems is developed and implemented. General expressions for an n-mode representation are derived, where the n-mode representation includes only the couplings between n or less degrees of freedom. The general expressions are specialized to derivative force fields and property surfaces, and a scheme for calculation of the numerical derivatives is implemented. The implementation is interfaced to electronic structure programs and may be used for both ground and excited electronic states. The implementation is done in the context of a vibrational structure program and can be used in combination with vibrational self-consistent field (VSCF), vibrational configuration interaction (VCI), vibrational Moller-Plesset, and vibrational coupled cluster calculations of anharmonic wave functions and calculation of vibrational averaged properties at the VSCF and VCI levels. Sample calculations are presented for fundamental vibrational energies and vibrationally averaged dipole moments and frequency dependent polarizabilities and hyperpolarizabilities of water and formaldehyde.

  8. Methyl rotor dependent vibrational interactions in toluene.

    PubMed

    Gascooke, Jason R; Lawrance, Warren D

    2013-04-07

    The methyl rotor dependence of a three state Fermi resonance in S1 toluene at ∼460 cm(-1) has been investigated using two-dimensional laser induced fluorescence. An earlier time-resolved study has shown the Fermi resonance levels to have different energy spacings at the two lowest methyl rotor states, m = 0 and 1 [J. A. Davies, A. M. Green, and K. L. Reid, Phys. Chem. Chem. Phys. 12, 9872 (2010)]. The overlapped m = 0 and 1 spectral features have been separated to provide direct spectral evidence for the m dependence of the resonance. The resonance has been probed at m = 3a(") 1 for the first time and found to be absent, providing further evidence for a large change in the interaction with m. Deperturbing the resonance at m = 0 and 1 reveals that the m dependence arises through differences in the separations of the "zero-order," locally coupled states. It is shown that this is the result of the local "zero-order" states being perturbed by long-range torsion-vibration coupling that shifts their energy by small amounts. The m dependence of the shifts arises from the Δm = ±3n (n = 1, 2, ...) coupling selection rule associated with torsion-rotation coupling in combination with the m(2) scaling of the rotor energies, which changes the ΔE for the interaction for each m. There is also an increase in the number of states that can couple to m = 1 compared with m = 0. Consideration of the magnitude of reported torsion-rotation coupling constants suggests that this effect is likely to be pervasive in molecules with methyl rotors.

  9. Temperature dependence of vibrational energy transfer between vibrationally excited polyatomic molecules and bath gases

    NASA Astrophysics Data System (ADS)

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

    2000-08-01

    Efficiency of vibrational energy transfer (VET) in vibrational quasicontinuum of triplet states was estimated from the dependence of time-resolved delayed fluorescence of benzophenone and anthraquinone on bath gas pressure. The negative temperature dependence for vibration-vibration (V-V) and positive for vibration-translation (V-T) energy transfers from benzophenone and anthraquinone to bath gases (C 2H 4, SF 6, CCl 4, C 5H 12) were obtained between 373 and 553 K. Polarizability and dipole moment of colliding molecules seem to affect the efficiency of V-V relaxation. These data reflect the dominance of long-range attractive interactions in V-V energy transfer and short-range repulsive interactions in V-T energy transfer.

  10. Diameter-dependent dissipation of vibration energy of cantilevered multiwall carbon nanotubes.

    PubMed

    Sawaya, Shintaro; Arie, Takayuki; Akita, Seiji

    2011-04-22

    This study investigated the mechanical properties of vibrating cantilevered multiwall carbon nanotubes in terms of energy loss in a vibrating nanotube. Young's moduli of the nanotubes show a clear dependence of the perfection of the sp(2) carbon network, as determined from Raman spectroscopy. The energy loss corresponding to the inverse of the quality factor increases with increasing tube diameter, although the nanotube maintains high mechanical strength around 0.5 TPa. This fact implies that the vibration energy is dissipated mainly not by defects, but by van der Waals interactions between walls.

  11. Lattice vibrational properties of americium selenide

    NASA Astrophysics Data System (ADS)

    Arya, B. S.; Aynyas, Mahendra; Sanyal, S. P.

    2016-05-01

    Lattice vibrational properties of AmSe have been studied by using breathing shell models (BSM) which includes breathing motion of electrons of the Am atoms due to f-d hybridization. The phonon dispersion curves, specific heat calculated from present model. The calculated phonon dispersion curves of AmSe are presented follow the same trend as observed in uranium selenide. We discuss the significance of this approach in predicting the phonon dispersion curves of these compounds and examine the role of electron-phonon interaction.

  12. Langevin model of the temperature and hydration dependence of protein vibrational dynamics.

    PubMed

    Moritsugu, Kei; Smith, Jeremy C

    2005-06-23

    The modification of internal vibrational modes in a protein due to intraprotein anharmonicity and solvation effects is determined by performing molecular dynamics (MD) simulations of myoglobin, analyzing them using a Langevin model of the vibrational dynamics and comparing the Langevin results to a harmonic, normal mode model of the protein in vacuum. The diagonal and off-diagonal Langevin friction matrix elements, which model the roughness of the vibrational potential energy surfaces, are determined together with the vibrational potentials of mean force from the MD trajectories at 120 K and 300 K in vacuum and in solution. The frictional properties are found to be describable using simple phenomenological functions of the mode frequency, the accessible surface area, and the intraprotein interaction (the displacement vector overlap of any given mode with the other modes in the protein). The frictional damping of a vibrational mode in vacuum is found to be directly proportional to the intraprotein interaction of the mode, whereas in solution, the friction is proportional to the accessible surface area of the mode. In vacuum, the MD frequencies are lower than those of the normal modes, indicating intramolecular anharmonic broadening of the associated potential energy surfaces. Solvation has the opposite effect, increasing the large-amplitude vibrational frequencies relative to in vacuum and thus vibrationally confining the protein atoms. Frictional damping of the low-frequency modes is highly frequency dependent. In contrast to the damping effect of the solvent, the vibrational frequency increase due to solvation is relatively temperature independent, indicating that it is primarily a structural effect. The MD-derived vibrational dynamic structure factor and density of states are well reproduced by a model in which the Langevin friction and potential of mean force parameters are applied to the harmonic normal modes.

  13. High-pressure vibrational properties of polyethylene

    NASA Astrophysics Data System (ADS)

    Fontana, Luca; Santoro, Mario; Bini, Roberto; Vinh, Diep Q.; Scandolo, Sandro

    2010-11-01

    The pressure evolution of the vibrational spectrum of polyethylene was investigated up to 50 GPa along different isotherms by Fourier-transform infrared and Raman spectroscopy and at 0 K by density-functional theory calculations. The infrared data allow for the detection of the orthorhombic Pnam to monoclinic P21/m phase transition which is characterized by a strong hysteresis both on compression and decompression experiments. However, an upper and lower boundary for the transition pressure are identified. An even more pronounced hysteresis is observed for the higher-pressure transition to the monoclinic A2/m phase. The hysteresis does not allow in this case the determination of a well defined P-T transition line. The ambient structural properties of polyethylene are fully recovered after compression/decompression cycles indicating that the polymer is structurally and chemically stable up to 50 GPa. A phase diagram of polyethylene up to 50 GPa and 650 K is proposed. Analysis of the pressure evolution of the Davydov splittings and of the anomalous intensification with pressure of the IR active wagging mode provides insight about the nature of the intermolecular interactions in crystalline polyethylene.

  14. Size dependent structural, vibrational and magnetic properties of BiFeO3 and core-shell structured BiFeO3@SiO2 nanoparticles

    NASA Astrophysics Data System (ADS)

    Chauhan, Sunil; Kumar, Manoj; Chhoker, Sandeep; Katyal, S. C.

    2014-04-01

    Bulk BiFeO3, BiFeO3 nanoparticles and core-shell structured BiFeO3@SiO2 nanoparticles were synthesized by solid state reaction method, sol-gel and Stöber process (SiO2 shell) respectively. Transmission electron microscopy image confirmed the core-shell structure of BiFeO3@SiO2 nanoparticles with BiFeO3 core ˜50-90 nm and SiO2 shell ˜16 nm. X-ray diffraction and FTIR spectroscopy results showed the presence of distorted rhombohedral structure with R3c space group in all three samples. The magnetic measurement indicated the existence of room-temperature weak ferromagnetism in core-shell BiFeO3@SiO2 nanoparticles and BiFeO3 nanoparticles, whereas bulk BiFeO3 showed antiferromagnteic nature. Electron Spin Resonance results confirmed the enhancement in magnetic properties of coreshell structured BiFeO3@SiO2 nanoparticles in comparison with BiFeO3 nanoparticles and bulk BiFeO3.

  15. 2D vibrational properties of epitaxial silicene on Ag(111)

    NASA Astrophysics Data System (ADS)

    Solonenko, Dmytro; Gordan, Ovidiu D.; Le Lay, Guy; Sahin, Hasan; Cahangirov, Seymur; Zahn, Dietrich R. T.; Vogt, Patrick

    2017-03-01

    The two-dimensional silicon allotrope, silicene, could spur the development of new and original concepts in Si-based nanotechnology. Up to now silicene can only be epitaxially synthesized on a supporting substrate such as Ag(111). Even though the structural and electronic properties of these epitaxial silicene layers have been intensively studied, very little is known about its vibrational characteristics. Here, we present a detailed study of epitaxial silicene on Ag(111) using in situ Raman spectroscopy, which is one of the most extensively employed experimental techniques to characterize 2D materials, such as graphene, transition metal dichalcogenides, and black phosphorous. The vibrational fingerprint of epitaxial silicene, in contrast to all previous interpretations, is characterized by three distinct phonon modes with A and E symmetries. Both, energies and symmetries of theses modes are confirmed by ab initio theory calculations. The temperature dependent spectral evolution of these modes demonstrates unique thermal properties of epitaxial silicene and a significant electron-phonon coupling. These results unambiguously support the purely two-dimensional character of epitaxial silicene up to about 300 °C, whereupon a 2D-to-3D phase transition takes place. The detailed fingerprint of epitaxial silicene will allow us to identify it in different environments or to study its modifications.

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

    NASA Technical Reports Server (NTRS)

    Mckenzie, R. L.

    1975-01-01

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

  17. Vibration-translation energy transfer in anharmonic diatomic molecules. II - The vibrational quantum-number dependence

    NASA Technical Reports Server (NTRS)

    Mckenzie, R. L.

    1976-01-01

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

  18. Evolution of vibrational properties during a macromolecule's growth.

    PubMed

    Johari, G P; Wen, Ping; Venkateshan, K

    2006-04-21

    The elastic constants and vibrational contributions to thermal properties of three polymerizing liquids were investigated by using the available hypersonic velocity measured by Brillouin light scattering in real time. During the addition polymerization to a molecular network structure, Poisson's ratio upsilon(Poisson) decreases approximately according to exp[-(kt(polym))]n, where both k and n are composition dependent. The Debye frequency increases and the corresponding heat capacity, energy, and entropy approaching a limiting value. upsilon(Poisson) of the vitrified polymer continues to decrease but much more slowly, indicating its continued slow polymerization and structural relaxation with time. In the potential energy landscape interpretation, a polymerizing liquid's state point continuously shifts to another landscape's more curved, deeper minima.

  19. Dependence of calculated postshock thermodynamic variables on vibrational equilibrium and input uncertainty

    DOE PAGES

    Campbell, Matthew Frederick; Owen, Kyle G.; Davidson, David F.; ...

    2017-01-30

    The purpose of this article is to explore the dependence of calculated postshock thermodynamic properties in shock tube experiments upon the vibrational state of the test gas and upon the uncertainties inherent to calculation inputs. This paper first offers a comparison between state variables calculated according to a Rankine–Hugoniot–equation-based algorithm, known as FROSH, and those derived from shock tube experiments on vibrationally nonequilibrated gases. It is shown that incorrect vibrational relaxation assumptions could lead to errors in temperature as large as 8% for 25% oxygen/argon mixtures at 3500 K. Following this demonstration, this article employs the algorithm to show themore » importance of correct vibrational equilibration assumptions, noting, for instance, that errors in temperature of up to about 2% at 3500 K may be generated for 10% nitrogen/argon mixtures if vibrational relaxation is not treated properly. Lastly, this article presents an extensive uncertainty analysis, showing that postshock temperatures can be calculated with root-of-sum-of-square errors of better than ±1% given sufficiently accurate experimentally measured input parameters.« less

  20. Dependence of rate constants on vibrational temperatures - An Arrhenius description

    NASA Technical Reports Server (NTRS)

    Ford, D. I.; Johnson, R. E.

    1988-01-01

    An interpretation of the variation of rate constants with vibrational temperature is proposed which introduces parameters analogous to those of the classical Arrhenius expression. The constancy of vibrational activation energy is studied for the dissociaton of NO, the ion-molecular reaction of O(+) with N2, and the atom exchange reaction of I with H2. It is found that when a Boltzmann distribution for vibrational states is applicable, the variation of the rate constant with the vibrational temperature can be used to define a vibrational activation energy. The method has application to exchange reactions where a vibrational energy threshold exists.

  1. Size-dependent axisymmetric vibration of functionally graded circular plates in bifurcation/limit point instability

    NASA Astrophysics Data System (ADS)

    Ashoori, A. R.; Vanini, S. A. Sadough; Salari, E.

    2017-04-01

    In the present paper, vibration behavior of size-dependent functionally graded (FG) circular microplates subjected to thermal loading are carried out in pre/post-buckling of bifurcation/limit-load instability for the first time. Two kinds of frequently used thermal loading, i.e., uniform temperature rise and heat conduction across the thickness direction are considered. Thermo-mechanical material properties of FG plate are supposed to vary smoothly and continuously throughout the thickness based on power law model. Modified couple stress theory is exploited to describe the size dependency of microplate. The nonlinear governing equations of motion and associated boundary conditions are extracted through generalized form of Hamilton's principle and von-Karman geometric nonlinearity for the vibration analysis of circular FG plates including size effects. Ritz finite element method is then employed to construct the matrix representation of governing equations which are solved by two different strategies including Newton-Raphson scheme and cylindrical arc-length method. Moreover, in the following a parametric study is accompanied to examine the effects of the several parameters such as material length scale parameter, temperature distributions, type of buckling, thickness to radius ratio, boundary conditions and power law index on the dimensionless frequency of post-buckled/snapped size-dependent FG plates in detail. It is found that the material length scale parameter and thermal loading have a significant effect on vibration characteristics of size-dependent circular FG plates.

  2. Vibrational Properties of a Two-Dimensional Silica Kagome Lattice

    PubMed Central

    2016-01-01

    Kagome lattices are structures possessing fascinating magnetic and vibrational properties, but in spite of a large body of theoretical work, experimental realizations and investigations of their dynamics are scarce. Using a combination of Raman spectroscopy and density functional theory calculations, we study the vibrational properties of two-dimensional silica (2D-SiO2), which has a kagome lattice structure. We identify the signatures of crystalline and amorphous 2D-SiO2 structures in Raman spectra and show that, at finite temperatures, the stability of 2D-SiO2 lattice is strongly influenced by phonon–phonon interaction. Our results not only provide insights into the vibrational properties of 2D-SiO2 and kagome lattices in general but also suggest a quick nondestructive method to detect 2D-SiO2. PMID:28024359

  3. Vibrational Properties of a Two-Dimensional Silica Kagome Lattice.

    PubMed

    Björkman, Torbjörn; Skakalova, Viera; Kurasch, Simon; Kaiser, Ute; Meyer, Jannik C; Smet, Jurgen H; Krasheninnikov, Arkady V

    2016-12-27

    Kagome lattices are structures possessing fascinating magnetic and vibrational properties, but in spite of a large body of theoretical work, experimental realizations and investigations of their dynamics are scarce. Using a combination of Raman spectroscopy and density functional theory calculations, we study the vibrational properties of two-dimensional silica (2D-SiO2), which has a kagome lattice structure. We identify the signatures of crystalline and amorphous 2D-SiO2 structures in Raman spectra and show that, at finite temperatures, the stability of 2D-SiO2 lattice is strongly influenced by phonon-phonon interaction. Our results not only provide insights into the vibrational properties of 2D-SiO2 and kagome lattices in general but also suggest a quick nondestructive method to detect 2D-SiO2.

  4. Frequency-dependence of psychophysical and physiological responses to hand-transmitted vibration.

    PubMed

    Griffin, Michael J

    2012-01-01

    This invited paper reviews experimental studies of the frequency-dependence of absolute thresholds for the perception of vibration, equivalent comfort contours, temporary changes in sensation caused by vibration, and reductions in finger blood flow caused by hand-transmitted vibration. Absolute thresholds depend on the contact conditions but for a typical hand grip the thresholds show greatest sensitivity to acceleration around 125 Hz. The frequency-dependence of discomfort caused by hand-transmitted vibration depends on vibration magnitude: similar to absolute thresholds at low magnitudes, but the discomfort at higher magnitudes is similar when the vibration velocity is similar (at frequencies between about 16 and 400 Hz). Hand-transmitted vibration induces temporary elevations in vibrotactile thresholds that reflect the sensory mechanisms excited by the vibration and are therefore highly dependent on the frequency of vibration. Hand-transmitted vibration reduces finger blood flow during and after exposure; when the vibration velocity is similar at all frequencies there is more vasoconstriction at frequencies greater than 63 Hz than at lower frequencies. A single frequency weighting cannot provide a good indication of how all effects of hand-transmitted vibration depend on vibration frequency. Furthermore, a single frequency weighting provides only an approximate indication of any single response, because many factors influence the frequency-dependence of responses to hand-transmitted vibration, including the magnitude of vibration, contact conditions, and individual differences. Although the frequency weighting in current standards extends from 8 to 1,000 Hz, frequencies greater than 400 Hz rarely increase the weighted value on tools and there is currently little psychophysical or physiological evidence of their effects.

  5. Electronic and vibrational properties of vanadium-carbide nanowires

    NASA Astrophysics Data System (ADS)

    Singh, Poorva; Nautiyal, Tashi; Auluck, Sushil

    2012-09-01

    We have made an effort to understand the properties of transition metal carbide nanowires (NWs) and studied vanadium-carbide (VC) nanowires as a specific case. Different structures have been considered and their electronic and vibrational properties studied employing density functional theory. The effect of dimensionality is very well brought forth by these NWs, narrow/thinner structures have clear preference for magnetic state with sizeable magnetic moment at the V sites. As the thickness/width increases, the margin decreases and the magnetic moment disappears altogether for structures like square and rectangular NWs. The cohesive energy per atom increases with the increase in lateral dimensions of the NW, and it is about 88% of the bulk value for the rectangular NW, while it is only 50% for the linear chain. All the wires are conducting in nature, with the linear and zigzag wires having half-metallic character. Our calculations show that the V atoms decide the electronic and magnetic properties in these while compressibility, a mechanical property, is governed by the C atoms. The electron localization function beautifully illustrates the closeness of thicker/wider NWs to the bulk. It also reveals that electrons are highly localized around C atoms; however, the amount of charge transferred depends strongly on the structure of wire. The optical properties unfurl the impact of different spatial expanse in the cross section of NW in a nice way, e.g., ɛ2xx > ɛ2yy (ɛ2 is imaginary part of dielectric function) for all those with a larger expanse along X compared to Y and vice-versa. Thicker nanowires seem to be more suitable for optical applications. Site-resolved phonon density of states shows that presence of C atoms is responsible for high frequency branches. The heat capacity variation for various structures closely follows the magnitude of respective phonon density of states.

  6. Vibrational energy transport in molecules and the statistical properties of vibrational modes

    NASA Astrophysics Data System (ADS)

    Pandey, Hari Datt; Leitner, David M.

    2017-01-01

    Statistical properties of the eigenmodes computed for two molecules, dodecane and perfluorododecane, are examined and compared with predictions of random matrix theory. The eigenmode statistics of the heat carrying modes of perfluorododecane correspond to Porter-Thomas statistics, whereas those for dodecane do not. Vibrational energy transport in the two molecules is also computed and found to be diffusive in perfluorododecane but not in dodecane, consistent with recent experiments. The correspondence between eigenmode statistics and vibrational energy transport dynamics in molecules as well as thermalization in molecules are discussed.

  7. Solvent effects and vibrational dependence in electrochromic spectra of carotenoids

    NASA Astrophysics Data System (ADS)

    Krawczyk, StanisAw; Daniluk, Andrzej

    1995-04-01

    Electrochromic (Stark effect) spectra of three carotenoids, β-carotene, lutein and violaxanthin, were obtained in glassy matrices at low temperature. When analyzed in the framework of the theory of electrochromism they were found to contain a remarkable contribution from the second derivative of the absorption spectrum, equivalent to a substantial change in dipole moment (3-5 D) on electronic excitation, in addition to the usual polarizability term. These dipole moments only weakly depend on solvent polarity; this puts in doubt the induced dipole model. In the case of violaxanthin, a variability of the electro-optical parameters along the electrochromic spectrum was found, which is related to the type of vibration involved in the electronic transition. An analogous effect was also noted for tetradecaheptaene chromophore in amphotericin B. These observations strongly indicate an essential role of vibronic coupling in determining the electro-optical parameters of carotenoids.

  8. Vibrational properties of cagelike diamondoid nitrogen at high pressure

    NASA Astrophysics Data System (ADS)

    Wang, Hui

    2013-08-01

    Under high pressure, a cagelike diamondoid nitrogen structure was lately discovered by first-principles structure researches. This newly proposed structure is very unique and has not been observed in any other element. Using density-functional calculations, we study the pressure effect on its vibrational properties. The Born effective charges are calculated, and the resulting LO—TO splittings of certain infrared active modes are beyond 20 cm-1. We depict the Γ-point vibrational modes and find the breathing mode, rotational mode, and shearing mode. Frequencies of all the optical modes increase with pressure increasing. Moreover, the relation between the breathing mode frequency and the nitrogen cage diameter is discussed in detail. Our calculation results give a deeper insight into the vibrational properties of the cagelike diamondoid nitrogen.

  9. Vibrational Properties of Anhydrous and Partially Hydrated Uranyl Fluoride

    SciTech Connect

    Anderson, Brian B.; Kirkegaard, Marie C.; Miskowiec, Andrew J.; Steill, Jeffrey D.; Langford, John F.

    2017-01-01

    Uranyl fluoride (UO2F2) is a hygroscopic powder with two main structural phases: an anhydrous crystal and a partially hydrated crystal of the same R¯3m symmetry. The formally closed-shell electron structure of anhydrous UO2F2 is amenable to density functional theory calculations. We use density functional perturbation theory (DFPT) to calculate the vibrational frequencies of the anhydrous crystal structure and employ complementary inelastic neutron scattering and temperature-dependent Raman scattering to validate those frequencies. As a model closed-shell actinide, we investigated the effect of LDA, GGA, and non-local vdW functionals as well as the spherically-averaged Hubbard +U correction on vibrational frequencies, electronic structure, and geometry of anhydrous UO2F2. A particular choice of Ueff = 5.5 eV yields the correct U Oyl bond distance and vibrational frequencies for the characteristic Eg and A1g modes that are within the resolution of experiment. Inelastic neutron scattering and Raman scattering suggest a degree of water coupling to the lattice vibrations in the more experimentally accessible partially hydrated UO2F2 system, with the symmetric O-U-O stretching vibration shifted approximately 47 cm-1 lower in energy compared to the anhydrous structure. Evidence of water interaction with the uranyl ion is present from a two-peak decomposition of the uranyl stretching vibration in the Raman spectra and anion hydrogen stretching vibrations in the inelastic neutron scattering spectra. A first-order dehydration phase transition temperature is definitively identified to be 125 °C using temperature-dependent Raman scattering.

  10. Vibrational Properties of Anhydrous and Partially Hydrated Uranyl Fluoride

    DOE PAGES

    Anderson, Brian B.; Kirkegaard, Marie C.; Miskowiec, Andrew J.; ...

    2017-01-01

    Uranyl fluoride (UO2F2) is a hygroscopic powder with two main structural phases: an anhydrous crystal and a partially hydrated crystal of the same R¯3m symmetry. The formally closed-shell electron structure of anhydrous UO2F2 is amenable to density functional theory calculations. We use density functional perturbation theory (DFPT) to calculate the vibrational frequencies of the anhydrous crystal structure and employ complementary inelastic neutron scattering and temperature-dependent Raman scattering to validate those frequencies. As a model closed-shell actinide, we investigated the effect of LDA, GGA, and non-local vdW functionals as well as the spherically-averaged Hubbard +U correction on vibrational frequencies, electronic structure,more » and geometry of anhydrous UO2F2. A particular choice of Ueff = 5.5 eV yields the correct U Oyl bond distance and vibrational frequencies for the characteristic Eg and A1g modes that are within the resolution of experiment. Inelastic neutron scattering and Raman scattering suggest a degree of water coupling to the lattice vibrations in the more experimentally accessible partially hydrated UO2F2 system, with the symmetric O-U-O stretching vibration shifted approximately 47 cm-1 lower in energy compared to the anhydrous structure. Evidence of water interaction with the uranyl ion is present from a two-peak decomposition of the uranyl stretching vibration in the Raman spectra and anion hydrogen stretching vibrations in the inelastic neutron scattering spectra. A first-order dehydration phase transition temperature is definitively identified to be 125 °C using temperature-dependent Raman scattering.« less

  11. Vibrational properties of anhydrous and partially hydrated uranyl fluoride.

    PubMed

    Kirkegaard, M C; Langford, J; Steill, J; Anderson, B; Miskowiec, A

    2017-01-14

    Uranyl fluoride (UO2F2) is a hygroscopic powder with two main structural phases: an anhydrous crystal and a partially hydrated crystal of the same R3¯m symmetry. The formally closed-shell electron structure of anhydrous UO2F2 is amenable to density functional theory calculations. We use density functional perturbation theory (DFPT) to calculate the vibrational frequencies of the anhydrous crystal structure and employ complementary inelastic neutron scattering and temperature-dependent Raman scattering to validate those frequencies. As a model closed-shell actinide, we investigated the effect of LDA, GGA, and non-local vdW functionals as well as the spherically averaged Hubbard +U correction on vibrational frequencies, electronic structure, and geometry of anhydrous UO2F2. A particular choice of Ueff=5.5 eV yields the correct U-Oyl bond distance and vibrational frequencies for the characteristic Eg and A1g modes that are within the resolution of experiment. Inelastic neutron scattering and Raman scattering suggest a degree of water coupling to the lattice vibrations in the more experimentally accessible partially hydrated UO2F2 system, with the symmetric stretching vibration shifted approximately 47 cm(-1) lower in energy compared to the anhydrous structure. Evidence of water interaction with the uranyl ion is present from a two-peak decomposition of the uranyl stretching vibration in the Raman spectra and anion-hydrogen stretching vibrations in the inelastic neutron scattering spectra. A first-order dehydration phase transition temperature is definitively identified to be 125 °C using temperature-dependent Raman scattering.

  12. Structure-dependent vibrational dynamics of Mg(BH 4 ) 2 polymorphs probed with neutron vibrational spectroscopy and first-principles calculations

    DOE PAGES

    Dimitrievska, Mirjana; White, James L.; Zhou, Wei; ...

    2016-08-19

    We investigated the structure-dependent vibrational properties of different Mg(BH4)2 polymorphs (α, β, γ, and δ phases) 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)more » 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. We can explain these differences using 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. Our results provide fundamental insights of benefit to researchers currently studying these promising hydrogen-storage materials.« less

  13. Structure-dependent vibrational dynamics of Mg(BH 4 ) 2 polymorphs probed with neutron vibrational spectroscopy and first-principles calculations

    SciTech Connect

    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.

  14. Structure-dependent vibrational dynamics of Mg(BH 4 ) 2 polymorphs probed with neutron vibrational spectroscopy and first-principles calculations

    SciTech Connect

    Dimitrievska, Mirjana; White, James L.; Zhou, Wei; Stavila, Vitalie; Klebanoff, Leonard E.; Udovic, Terrence J.

    2016-08-19

    We investigated the structure-dependent vibrational properties of different Mg(BH4)2 polymorphs (α, β, γ, and δ phases) 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. We can explain these differences using 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. Our results provide fundamental insights of benefit to researchers currently studying these promising hydrogen-storage materials.

  15. Quantitative analysis of the temperature dependency in Raman active vibrational modes of molybdenum disulfide atomic layers.

    PubMed

    Najmaei, Sina; Ajayan, Pulickel M; Lou, J

    2013-10-21

    Raman spectroscopy is utilized to quantify the temperature dependency of the vibrational modes in molybdenum disulfide (MoS2) atomic layers. These analyses are essential for understanding the structural properties and phononic behaviors of this two-dimensional (2D) material. We quantitatively analyze the temperature dependent shifts of the Raman peak positions in the temperature range from 300 to 550 K, and find that both planar and out-of-plane characteristic modes are highly sensitive to temperature variations. This temperature dependency is linear and can be fully explained by the first-order temperature coefficient. Using a semi-quantitative model, we evaluate the contributions of the material's thermal expansion and intrinsic temperature effects to this dependency. We reveal that the dominating source of shift in the peak position of planar mode E2g(1) for samples of all thicknesses investigated is the four-phonon process. In addition to the four-phonon process, thermal expansion plays a significant role in the temperature dependency of the out-of-plane mode, A1g. The thickness dependency of the temperature coefficient for MoS2 and a drastic change in behaviors of samples from bi- to single-layered are also demonstrated. We further explore the role of defects in the thermal properties of MoS2 by examining the temperature dependency of Raman modes in CVD-grown samples.

  16. Measurements of Acoustic Properties of Porous and Granular Materials and Application to Vibration Control

    NASA Technical Reports Server (NTRS)

    Park, Junhong; Palumbo, Daniel L.

    2004-01-01

    For application of porous and granular materials to vibro-acoustic controls, a finite dynamic strength of the solid component (frame) is an important design factor. The primary goal of this study was to investigate structural vibration damping through this frame wave propagation for various poroelastic materials. A measurement method to investigate the vibration characteristics of the frame was proposed. The measured properties were found to follow closely the characteristics of the viscoelastic materials - the dynamic modulus increased with frequency and the degree of the frequency dependence was determined by its loss factor. The dynamic stiffness of hollow cylindrical beams containing porous and granular materials as damping treatment was measured also. The data were used to extract the damping materials characteristics using the Rayleigh-Ritz method. The results suggested that the acoustic structure interaction between the frame and the structure enhances the dissipation of the vibration energy significantly.

  17. Vibrational properties of LiNb1 -xTaxO3 mixed crystals

    NASA Astrophysics Data System (ADS)

    Rüsing, M.; Sanna, S.; Neufeld, S.; Berth, G.; Schmidt, W. G.; Zrenner, A.; Yu, H.; Wang, Y.; Zhang, H.

    2016-05-01

    Congruent lithium niobate and lithium tantalate mixed crystals have been grown over the complete compositional range with the Czochralski method. The structural and vibrational properties of the mixed crystals are studied extensively by x-ray diffraction measurements, Raman spectroscopy, and density functional theory. The measured lattice parameters and vibrational frequencies are in good agreement with our theoretical predictions. The observed dependence of the Raman frequencies on the crystal composition is discussed on the basis of the calculated phonon displacement patterns. The phononic contribution to the static dielectric tensor is calculated by means of the generalized Lyddane-Sachs-Teller relation. Due to the pronounced dependence of the optical response on the Ta concentration, lithium niobate tantalate mixed crystals represent a perfect model system to study the properties of uniaxial mixed ferroelectric materials for application in integrated optics.

  18. Electronic and vibrational properties of lithium doped graphene

    SciTech Connect

    Soni, Himadri R.; Seriani, Nicola; Jha, Prafulla K.

    2015-06-24

    In the frame-work of density functional theory calculation, using planewave pseudopotentials within local density approximation, the electronic and vibrational properties of graphene supercell by adsorption of lithium at three different sites top, hollow and bridge, have been systematically investigated and analyzed. We found that the hollow site is the most favorable site having lowest energy and positive phonon frequency throughout Brillouin zone indicating dynamical stability.

  19. Vibrational and electronic properties of painting lakes

    NASA Astrophysics Data System (ADS)

    Clementi, C.; Doherty, B.; Gentili, P. L.; Miliani, C.; Romani, A.; Brunetti, B. G.; Sgamellotti, A.

    2008-07-01

    Naturally occurring dyes have been used to produce painting pigments, called lakes, by precipitation or adsorption of an organic dyestuff onto an insoluble inorganic substrate. Most natural dyes link to metal cations, by means of coordination bonds. The stable complexes formed precipitate together with solid amorphous hydrous aluminum oxide in alkaline solutions, yielding a hybrid material called a lake. Conventional chromatographic methods for lake analysis require dye extraction from the substrate; as a consequence, they do not provide any information about the organo-metallic complexes. In this work a comprehensive investigation based on X-ray fluorescence, Fourier transform infrared and UV-visible absorption and emission spectroscopies was carried out on 13 organic pigments derived from eight different natural sources. Three different kinds of substrate containing aluminum hydroxide were distinguished dependent on different preparation procedures. Information concerning the recipe and the dye composition was obtained by UV-visible spectroscopies. Dyes from different sources (animal or vegetal) could be distinguished. This study shows that the combined use of different spectroscopic techniques provides complementary information to high-performance liquid chromatography and therefore can be proposed for a molecular non-invasive investigation of these materials on works of art.

  20. Optical Properties of a Vibrationally Modulated Solid State Mott Insulator

    PubMed Central

    Kaiser, S.; Clark, S. R.; Nicoletti, D.; Cotugno, G.; Tobey, R. I.; Dean, N.; Lupi, S.; Okamoto, H.; Hasegawa, T.; Jaksch, D.; Cavalleri, A.

    2014-01-01

    Optical pulses at THz and mid-infrared frequencies tuned to specific vibrational resonances modulate the lattice along chosen normal mode coordinates. In this way, solids can be switched between competing electronic phases and new states are created. Here, we use vibrational modulation to make electronic interactions (Hubbard-U) in Mott-insulator time dependent. Mid-infrared optical pulses excite localized molecular vibrations in ET-F2TCNQ, a prototypical one-dimensional Mott-insulator. A broadband ultrafast probe interrogates the resulting optical spectrum between THz and visible frequencies. A red-shifted charge-transfer resonance is observed, consistent with a time-averaged reduction of the electronic correlation strength U. Secondly, a sideband manifold inside of the Mott-gap appears, resulting from a periodically modulated U. The response is compared to computations based on a quantum-modulated dynamic Hubbard model. Heuristic fitting suggests asymmetric holon-doublon coupling to the molecules and that electron double-occupancies strongly squeeze the vibrational mode. PMID:24448171

  1. Amide I vibrational circular dichroism of dipeptide: Conformation dependence and fragment analysis

    NASA Astrophysics Data System (ADS)

    Choi, Jun-Ho; Cho, Minhaeng

    2004-03-01

    The amide I vibrational circular dichroic response of alanine dipeptide analog (ADA) was theoretically investigated and the density functional theory calculation and fragment analysis results are presented. A variety of vibrational spectroscopic properties, local and normal mode frequencies, coupling constant, dipole, and rotational strengths, are calculated by varying two dihedral angles determining the three-dimensional ADA conformation. Considering two monopeptide fragments separately, we show that the amide I vibrational circular dichroism of the ADA can be quantitatively predicted. For several representative conformations of the model ADA, vibrational circular dichroism spectra are calculated by using both the density functional theory calculation and fragment analysis methods.

  2. Electronic and vibrational properties of γ-AlH3

    NASA Astrophysics Data System (ADS)

    Wang, Yan; Yan, Jia-An; Chou, M. Y.

    2008-01-01

    Aluminum hydride (alane) AlH3 is an important material in hydrogen storage applications. It is known that AlH3 exists in multiply forms of polymorphs, where α-AlH3 is found to be the most stable with a hexagonal structure. Recent experimental studies on γ-AlH3 reported an orthorhombic structure with a unique double-bridge bond between certain Al and H atoms. This was not found in α-AlH3 or other polymorphs. Using density functional theory, we have investigated the energetics, and the structural, electronic, and phonon vibrational properties for the newly reported γ-AlH3 structure. The current calculation concludes that γ-AlH3 is less stable than α-AlH3 by 1.2KJ/mol , with the zero-point energy included. Interesting binding features associated with the unique geometry of γ-AlH3 are discussed from the calculated electronic properties and phonon vibrational modes. The binding of H-s with higher energy Al-p,d orbitals is enhanced within the double-bridge arrangement, giving rise to a higher electronic energy for the system. Distinguishable new features in the vibrational spectrum of γ-AlH3 were attributed to the double-bridge and hexagonal-ring structures.

  3. Strain control of vibrational properties of few layer phosphorene

    NASA Astrophysics Data System (ADS)

    Tokár, K.; Derian, R.; Brndiar, J.; Štich, I.

    2016-11-01

    Using density functional theory techniques, we study lattice vibrational Raman and infrared modes in strained few-layer phosphorene. We find very significant frequency shifts, up to ≈ 100 cm-1 in the applied strain range of ±6%, of the Raman activities in both high- and low-frequency region and infrared activities in the low-frequency region. The type of applied strain, that is, armchair and zigzag, selectively affects specific vibrational modes. Combined with high spatial-resolution Raman/infrared scattering experiments, our calculated results can aid understanding of the complicated inhomogeneous strain distributions in few-layer phosphorene or manufacturing of materials with desired electronic properties via strain or layer engineering.

  4. Synthesis, characterization and vibrational properties of p-fluorosulfinylaniline.

    PubMed

    Páez Jerez, Ana L; Flores Antognini, Andrea; Cutin, Edgardo H; Robles, Norma L

    2015-02-25

    The reaction of p-fluoroaniline and SOCl2 rendered p-fluorosulfinylaniline in good yield. The obtained dark yellowish liquid compound was characterized by NMR, UV-visible, FT-IR and Raman spectroscopies. The observed features were consistent with the existence of only one conformer, belonging to the CS symmetry group. A tentative assignment of the vibrational modes was performed on the basis of experimental spectra and quantum chemical calculations at different levels of theory (B3LYP and MP2 with 6-31+G(d), 6-311+G(d) and 6-311+G(df) basis sets). The conformational and vibrational properties of p-fluorosulfinylaniline were in good agreement with experimental data reported for other substituted sulfinylanilines and p-halogenanilines.

  5. Modelling of electronic and vibrational properties of carbon nanostructures

    NASA Astrophysics Data System (ADS)

    Margine, Elena Roxana

    The main goals of this dissertation work are the analysis and prediction of the properties of nanoscale carbon materials which hold great potential for nanotechnological applications such as strong conductive composites, field-effect transistors, diodes, rechargeable batteries, etc. Some of these exciting applications are already being actively developed, however their design via trial-and-error experimentation is often difficult and expensive. State-of-the-art simulation methods can be used as a powerful tool to streamline the path to practical implementations. In this thesis I use ab initio quantum-mechanical calculations to explore the response of nanoscale carbon materials to doping. A brief overview of the theoretical methods and of some basic concepts on carbon nanotubes are given in the first two chapters. In Chapter 3 we study the effect of doping in double-walled carbon nanotubes. These systems can be considered as nanoscale capacitors since they have two conducting (or semi-conducting) shells. The experimental work of our collaborators demonstrated for the first time that such a capacitor can be realized by the adsorption of bromine anions at the surface of the outer tube. Our theoretical analysis of the experimental results revealed that this quantum system, surprisingly, behaves exactly as the classical Faraday cage: the electric charge always resides on the outside surface of the conductor, even when the pristine tubes are not metallic. In Chapter 4 I present our findings on the phonon frequencies' response to electron doping in single-walled carbon nanotubes. It is well established that when graphite is doped with electrons, carbon-carbon bonds lengthen and all vibrational frequencies soften. However, in semiconducting carbon nanotubes, the frequency of one mode increases at low levels of alkali doping. Having carefully modelled the process with ab initio methods we conclude that the unusual behavior of the vibrational mode depends on which electronic

  6. Theoretical estimation of the vibrational perturbation of the molecular properties of hydrogen adsorbed within a zeolite A framework

    NASA Astrophysics Data System (ADS)

    Larin, A. V.; Jousse, F.; Leherte, L.; Vercauteren, D. P.

    1997-08-01

    An iterative numerical procedure is proposed to evaluate the variation of the dependence versus the internuclear distance of several molecular properties (polarizabilities, multipole moments) of hydrogen adsorbed within zeolite A. Dealing with a method which includes only the vibrational perturbation, it is shown that the dependence on internuclear distance of the properties of H 2 does not change upon adsorption in NaA as compared to the gas.

  7. Sound power radiation from a vibrating structure in terms of structure-dependent radiation modes

    NASA Astrophysics Data System (ADS)

    Ji, Lin; Bolton, J. Stuart

    2015-01-01

    As a good supplement of conventional acoustic radiation modes (a-modes), a set of so-called "structure-dependent radiation modes" (s-modes) is introduced to describe the sound power radiation from a vibrating structure. Differing from a-modes, s-modes are determined by not only the acoustic resistance matrix of the structure but also the frequency-independent normal modes of the structure. Such a new definition has the following main advantages over the conventional one: (1) it can reflect directly the influences of dynamic properties (e.g., boundary conditions) of the structures on its sound power radiation; (2) the number of s-modes generated is generally less than that of a-modes since the former depends on the number of structural modes involved in the vibration while the latter depends on the number of segmented elemental radiators of the structure, and consequently, the demand for large data storage can be greatly alleviated, especially for large structures and/or higher frequency vibrations; (3) the set of s-modes possesses a better convergence than that of a-modes because the higher ordered s-modes can decay more rapidly than the same ordered a-modes. Two baffled, finite, models, i.e., a simple beam and a thin plate, are employed to investigate numerically the acoustic properties of s-modes, and then compared with those of a-modes. It has been shown that the two sets of radiation modes share a very similar frequency-dependent behavior in that the radiation efficiency falls off very rapidly with increasing mode order at low frequency range (typically with kl<1). Meanwhile, the number of s-modes required to describe the total sound power radiation is found to be the same as that of a-modes. Consequently, an appropriate truncation of a-modes can be achieved by using the number of vibrational modes involved. Nevertheless, the odd-ordered (even-ordered) s-modes are found only associated with the odd-numbered (even-ordered) structural modes. In case of only few

  8. Frequency-dependent Effects of Vibration on Physiological Systems: Experiments with Animals and other Human Surrogates

    PubMed Central

    KRAJNAK, Kristine; RILEY, Danny A.; WU, John; MCDOWELL, Thomas; WELCOME, Daniel E.; XU, Xueyan S.; DONG, Ren G.

    2015-01-01

    Occupational exposure to vibration through the use of power- and pneumatic hand-tools results in cold-induced vasospasms, finger blanching, and alterations in sensorineural function. Collectively, these symptoms are referred to as hand-arm vibration syndrome (HAVS). Currently the International Standards Organization (ISO) standard ISO 5349-1 contains a frequency-weighting curve to help workers and employers predict the risk of developing HAVS with exposure to vibration of different frequencies. However, recent epidemiological and experimental evidence suggests that this curve under-represents the risk of injuries to the hands and fingers induced by exposure to vibration at higher frequencies (>100 Hz). To improve the curve, better exposure-response data need to be collected. The goal of this review is to summarize the results of animal and computational modeling studies that have examined the frequency-dependent effects of vibration, and discuss where additional research would be beneficial to fill these research gaps. PMID:23060248

  9. Vibrational and thermophysical properties of PETN from first principles

    NASA Astrophysics Data System (ADS)

    Gonzalez, Joseph M.; Landerville, Aaron C.; Oleynik, Ivan I.

    2017-01-01

    Thermophysical properties are urgently sought as input for meso- and continuum-scale modeling of energetic materials (EMs). However, experimental data are often limited as they cover a narrow region of specific pressures and temperatures. Such modeling of EMs can be greatly improved by inclusion of thermophysical properties over a wide range of pressures and temperatures, provided such data could be reliably obtained from theory. We demonstrate such a capability by calculating the PVT equation of state, heat capacities, and coefficients of thermal expansion for pentaerythritol tetranitrate (PETN) using first-principles density functional theory, which includes proper description of van der Waals interactions, zero-point energy and thermal contributions to free energy calculated using the quasi-harmonic approximation. Further, we investigate the evolution of the vibration spectrum of PETN as a function of pressure.

  10. Time-dependent Hartree-Fock Study of Octupole Vibrations in doubly magic nuclei

    NASA Astrophysics Data System (ADS)

    Simenel, C.; Buete, J.; Vo-Phuoc, K.

    2016-09-01

    Octupole vibrations are studied in some doubly magic nuclei using the time-dependent Hartree-Fock (TDHF) theory with a Skyrme energy density functional. Through the use of the linear response theory, the energies and transition amplitudes of the low-lying vibrational modes for each of the nuclei were determined. Energies were found to be close to experimental results. However, transition amplitudes, quantified by the deformation parameter β3, are underestimated by TDHF. A comparison with single-particle excitations on the Hartree-Fock ground-state shows that the collective octupole vibrations have their energy lowered due to attractive RPA residual interaction.

  11. Vibrational and thermal properties of β-HMX and TATB from dispersion corrected density functional theory

    NASA Astrophysics Data System (ADS)

    Landerville, Aaron C.; Oleynik, Ivan I.

    2017-01-01

    Dispersion Corrected Density Functional Theory (DFT+vdW) calculations are performed to predict vibrational and thermal properties of the bulk energetic materials (EMs) β-octahydrocyclotetramethylene-tetranitramine (β-HMX) and triaminotrinitrobenzene (TATB). DFT+vdW calculations of pressure-dependent crystal structure and the hydrostatic equation of state are followed by frozen-phonon calculations of their respective vibration spectra at each pressure. These are then used under the quasi-harmonic approximation to obtain zero-point and thermal free energy contributions to the pressure, resulting in pressure-volume-temperature (PVT) EOS for each material that are in excellent agreement with experiment. Heat capacities, and coefficients of thermal expansion as functions of temperature are also calculated and compared with experiment.

  12. Comparison of pollination and defensive buzzes in bumblebees indicates species-specific and context-dependent vibrations.

    PubMed

    De Luca, Paul A; Cox, Darryl A; Vallejo-Marín, Mario

    2014-04-01

    Bees produce vibrations in many contexts, including for defense and while foraging. Buzz pollination is a unique foraging behavior in which bees vibrate the anthers of flowers to eject pollen which is then collected and used as food. The relationships between buzzing properties and pollen release are well understood, but it is less clear to what extent buzzing vibrations vary among species, even though such information is crucial to understanding the functional relationships between bees and buzz-pollinated plants. Our goals in this study were (1) to examine whether pollination buzzes differ from those produced during defense, (2) to evaluate the similarity of buzzes between different species of bumblebees (Bombus spp.), and (3) to determine if body size affects the expression of buzzing properties. We found that relative peak amplitude, peak frequency, and duration were significantly different between species, but only relative peak amplitude differed between pollination and defensive buzzes. There were significant interactions between species and buzz type for peak frequency and duration, revealing that species differed in their patterns of expression in these buzz properties depending on the context. The only parameter affected by body size was duration, with larger bees producing shorter buzzes. Our findings suggest that although pollination and defensive buzzes differ in some properties, variability in buzz structure also exhibits a marked species-specific component. Species differences in pollination buzzes may have important implications for foraging preferences in bumblebees, especially if bees select flowers best matched to release pollen for their specific buzzing characteristics.

  13. Comparison of pollination and defensive buzzes in bumblebees indicates species-specific and context-dependent vibrations

    NASA Astrophysics Data System (ADS)

    De Luca, Paul A.; Cox, Darryl A.; Vallejo-Marín, Mario

    2014-04-01

    Bees produce vibrations in many contexts, including for defense and while foraging. Buzz pollination is a unique foraging behavior in which bees vibrate the anthers of flowers to eject pollen which is then collected and used as food. The relationships between buzzing properties and pollen release are well understood, but it is less clear to what extent buzzing vibrations vary among species, even though such information is crucial to understanding the functional relationships between bees and buzz-pollinated plants. Our goals in this study were (1) to examine whether pollination buzzes differ from those produced during defense, (2) to evaluate the similarity of buzzes between different species of bumblebees ( Bombus spp.), and (3) to determine if body size affects the expression of buzzing properties. We found that relative peak amplitude, peak frequency, and duration were significantly different between species, but only relative peak amplitude differed between pollination and defensive buzzes. There were significant interactions between species and buzz type for peak frequency and duration, revealing that species differed in their patterns of expression in these buzz properties depending on the context. The only parameter affected by body size was duration, with larger bees producing shorter buzzes. Our findings suggest that although pollination and defensive buzzes differ in some properties, variability in buzz structure also exhibits a marked species-specific component. Species differences in pollination buzzes may have important implications for foraging preferences in bumblebees, especially if bees select flowers best matched to release pollen for their specific buzzing characteristics.

  14. Temperature Dependence of Vibrational Relaxation from the Upper Vibrational Levels of HF and DF.

    DTIC Science & Technology

    1980-08-29

    dependent quenching rate coefficients for relaxation of HF(v) and DF(v) by HF(v = 0) and DF(v = 0). The temperature dependence is predicted to be...halide molecules. This theoretical study is the first in which the temperature dependence of the V to R rate coefficients for HF(v sub 1) + HF(v sub 2

  15. Vibrational and structural properties of tetramethyltin under pressure

    NASA Astrophysics Data System (ADS)

    Qin, Zhen-Xing; Chen, Xiao-Jia; Zhang, Chao; Tang, Ling-Yun; Zhong, Guo-Hua; Lin, Hai-Qing; Meng, Yue; Mao, Ho-Kwang

    2013-01-01

    The vibrational and structural properties of a hydrogen-rich group IVa hydride, Sn(CH3)4, have been investigated by combining Raman spectroscopy and synchrotron x-ray diffraction measurements at room temperature and at pressures up to 49.9 GPa. Both techniques allow the obtaining of complementary information on the high-pressure behaviors and yield consistent phase transitions at 0.9 GPa for the liquid to solid and 2.8, 10.4, 20.4, and 32.6 GPa for the solid to solid. The foregoing solid phases are identified to have the orthorhombic, tetragonal, monoclinic crystal structures with space groups of Pmmm for phase I, P4/mmm for phase II, P2/m for phase III, respectively. The phases IV and V coexist with phase III, resulting in complex analysis on the possible structures. These transitions suggest the variation in the inter- and intra-molecular bonding of this compound.

  16. Phase transformations and vibrational properties of coronene under pressure

    NASA Astrophysics Data System (ADS)

    Zhao, Xiao-Miao; Zhang, Jiang; Berlie, Adam; Qin, Zhen-Xing; Huang, Qiao-Wei; Jiang, Shan; Zhang, Jian-Bo; Tang, Ling-Yun; Liu, Jing; Zhang, Chao; Zhong, Guo-Hua; Lin, Hai-Qing; Chen, Xiao-Jia

    2013-10-01

    Both the vibrational and structural properties of coronene have been investigated upon compression up to 30.5 GPa at room temperature by a combination of Raman scattering and synchrotron x-ray diffraction measurements. The spectroscopic and crystallographic results demonstrate that two pressure-induced structural phase transitions take place at 1.5 GPa and 12.2 GPa where the high-pressure phases are identified as monoclinic and orthorhombic crystal structures with space groups of P2/m and Pmmm, respectively. A kink in the slope of the cell parameters as a function of pressure is associated with the disappearance of several internal Raman modes, which suggests the existence of structural distortions or reorganizations at approximately 6.0 GPa. Above 17.1 GPa, almost no evidence of crystallinity can be observed, indicating a possible transformation of coronene into an amorphous phase.

  17. Influence of inhomogeneous damping distribution on sound radiation properties of complex vibration modes in rectangular plates

    NASA Astrophysics Data System (ADS)

    Unruh, Oliver

    2016-09-01

    In order to reduce noise emitted by vibrating structures additional damping treatments such as constraint layer damping or embedded elastomer layers can be used. To save weight and cost, the additional damping is often placed at some critical locations of the structure, what leads to spatially inhomogeneous distribution of damping. This inhomogeneous distribution of structural damping leads to an occurrence of complex vibration modes, which are no longer dominated by pure standing waves, but by a superposition of travelling and standing waves. The existence of complex vibration modes raises the question about their influence on sound radiation. Previous studies on the sound radiation of complex modes of rectangular plates reveal, that, depending on the direction of travelling waves, the radiation efficiency of structural modes can slightly decrease or significantly increase. These observations have been made using a rectangular plate with a simple inhomogeneous damping configuration which includes a single plate boundary with a higher structural damping ratio. In order to answer the question about the influence of other possible damping configurations on the sound radiation properties, this paper addresses the self- and mutual-radiation efficiencies of the resulting complex vibration modes. Numerical simulations are used for the calculation of complex structural modes of different inhomogeneous damping configurations with varying geometrical form and symmetry. The evaluation of self- and mutual-radiation efficiencies reveals that primarily the symmetry properties of the inhomogeneous damping distribution affect the sound radiation characteristics. Especially the asymmetric distributions of inhomogeneous damping show a high influence on the investigated acoustic metrics. The presented study also reveals that the acoustic cross-coupling between structural modes, which is described by the mutual-radiation efficiencies, generally increases with the presence of

  18. Characterizing structural and vibrational properties of nanoparticles embedded in silica with XAS, SAXS and auxiliary techniques

    SciTech Connect

    Araujo, Leandro L.; Kluth, Patrick; Giulian, Raquel; Sprouster, David J.; Ridgway, Mark C.; Johannessen, Bernt; Foran, Garry J.; Cookson, David J.

    2009-01-29

    Synchrotron-based techniques were combined with conventional analysis methods to probe in detail the structural and vibrational properties of nanoparticles grown in a silica matrix by ion implantation and thermal annealing, as well as the evolution of such properties as a function of nanoparticle size. This original approach was successfully applied for several elemental nanoparticles (Au, Co, Cu, Ge, Pt) and the outcomes for Ge are reported here, illustrating the power of this combined methodology. The thorough analysis of XANES, EXAFS, SAXS, TEM and Raman data for Ge nanoparticles with mean diameters between 4 and 9 nm revealed that the peculiar properties of embedded Ge nanoparticles, like the existence of amorphous Ge layers between the silica matrix and the crystalline nanoparticle core, are strongly dependent on particle size and mainly governed by the variation in the surface area-to-volume ratio. Such detailed information provides valuable input for the efficient planning of technological applications.

  19. Polyyne electronic and vibrational properties under environmental interactions

    NASA Astrophysics Data System (ADS)

    Wanko, Marius; Cahangirov, Seymur; Shi, Lei; Rohringer, Philip; Lapin, Zachary J.; Novotny, Lukas; Ayala, Paola; Pichler, Thomas; Rubio, Angel

    2016-11-01

    Recently the novel system of linear carbon chains inside double-walled carbon nanotubes has extended the length of s p1 hybridized carbon chains from 44 to thousands of atoms [Shi et al., Nat. Mater. 15, 634 (2016), 10.1038/nmat4617]. The optoelectronic properties of these ultralong chains are poorly described by current theoretical models, which are based on short chain experimental data and assume a constant environment. As such, a physical understanding of the system in terms of charge transfer and van der Waals interactions is widely missing. We provide a reference for the intrinsic Raman frequency of polyynes in vacuo and explicitly describe the interactions between polyynes and carbon nanotubes. We find that van der Waals interactions strongly shift this frequency, which has been neither expected nor described for other intramolecular C-C stretching vibrations. As a consequence of charge transfer from the tube to the chain, the Raman response of long chains is qualitatively different from the known phonon dispersion of polymers close to the Γ point. Based on these findings we show how to correctly interpret the Raman data, considering the nanotube's properties. This is essential for its use as an analytical tool to optimize the growth process for future applications.

  20. The vibrational dependence of dissociative recombination: Rate constants for N{sub 2}{sup +}

    SciTech Connect

    Guberman, Steven L.

    2014-11-28

    Dissociative recombination rate constants are reported with electron temperature dependent uncertainties for the lowest 5 vibrational levels of the N{sub 2}{sup +} ground state. The rate constants are determined from ab initio calculations of potential curves, electronic widths, quantum defects, and cross sections. At 100 K electron temperature, the rate constants overlap with the exception of the third vibrational level. At and above 300 K, the rate constants for excited vibrational levels are significantly smaller than that for the ground level. It is shown that any experimentally determined total rate constant at 300 K electron temperature that is smaller than 2.0 × 10{sup −7} cm{sup 3}/s is likely to be for ions that have a substantially excited vibrational population. Using the vibrational level specific rate constants, the total rate constant is in very good agreement with that for an excited vibrational distribution found in a storage ring experiment. It is also shown that a prior analysis of a laser induced fluorescence experiment is quantitatively flawed due to the need to account for reactions with unknown rate constants. Two prior calculations of the dissociative recombination rate constant are shown to be inconsistent with the cross sections upon which they are based. The rate constants calculated here contribute to the resolution of a 30 year old disagreement between modeled and observed N{sub 2}{sup +} ionospheric densities.

  1. UV resonance Raman investigation of the aqueous solvation dependence of primary amide vibrations.

    PubMed

    Punihaole, David; Jakubek, Ryan S; Dahlburg, Elizabeth M; Hong, Zhenmin; Myshakina, Nataliya S; Geib, Steven; Asher, Sanford A

    2015-03-12

    We investigated the normal mode composition and the aqueous solvation dependence of the primary amide vibrations of propanamide. Infrared, normal Raman, and UV resonance Raman (UVRR) spectroscopy were applied in conjunction with density functional theory (DFT) to assign the vibrations of crystalline propanamide. We examined the aqueous solvation dependence of the primary amide UVRR bands by measuring spectra in different acetonitrile/water mixtures. As previously observed in the UVRR spectra of N-methylacetamide, all of the resonance enhanced primary amide bands, except for the Amide I (AmI), show increased UVRR cross sections as the solvent becomes water-rich. These spectral trends are rationalized by a model wherein the hydrogen bonding and the high dielectric constant of water stabilizes the ground state dipolar (-)O-C═NH2(+) resonance structure over the neutral O═C-NH2 resonance structure. Thus, vibrations with large C-N stretching show increased UVRR cross sections because the C-N displacement between the electronic ground and excited state increases along the C-N bond. In contrast, vibrations dominated by C═O stretching, such as the AmI, show a decreased displacement between the electronic ground and excited state, which result in a decreased UVRR cross section upon aqueous solvation. The UVRR primary amide vibrations can be used as sensitive spectroscopic markers to study the local dielectric constant and hydrogen bonding environments of the primary amide side chains of glutamine (Gln) and asparagine (Asn).

  2. Layer-number dependent high-frequency vibration modes in few-layer transition metal dichalcogenides induced by interlayer couplings

    NASA Astrophysics Data System (ADS)

    Tan, Qing-Hai; Zhang, Xin; Luo, Xiang-Dong; Zhang, Jun; Tan, Ping-Heng

    2017-03-01

    Two-dimensional transition metal dichalcogenides (TMDs) have attracted extensive attention due to their many novel properties. The atoms within each layer in two-dimensional TMDs are joined together by covalent bonds, while van der Waals interactions combine the layers together. This makes its lattice dynamics layer-number dependent. The evolutions of ultralow frequency (< 50 cm‑1) modes, such as shear and layer-breathing modes have been well-established. Here, we review the layer-number dependent high-frequency (> 50 cm‑1) vibration modes in few-layer TMDs and demonstrate how the interlayer coupling leads to the splitting of high-frequency vibration modes, known as Davydov splitting. Such Davydov splitting can be well described by a van der Waals model, which directly links the splitting with the interlayer coupling. Our review expands the understanding on the effect of interlayer coupling on the high-frequency vibration modes in TMDs and other two-dimensional materials. Project supported by the National Basic Research Program of China (No. 2016YFA0301200), the National Natural Science Foundation of China (Nos. 11225421, 11474277, 11434010, 61474067, 11604326, 11574305 and 51527901), and the National Young 1000 Talent Plan of China.

  3. Varying whole body vibration amplitude differentially affects tendon and ligament structural and material properties.

    PubMed

    Keller, Benjamin V; Davis, Matthew L; Thompson, William R; Dahners, Laurence E; Weinhold, Paul S

    2013-05-31

    Whole Body Vibration (WBV) is becoming increasingly popular for helping to maintain bone mass and strengthening muscle. Vibration regimens optimized for bone maintenance often operate at hypogravity levels (<1G) and regimens for muscle strengthening often employ hypergravity (>1G) vibrations. The effect of vibratory loads on tendon and ligament properties is unclear though excessive vibrations may be injurious. Our objective was to evaluate how tendon gene expression and the mechanical/histological properties of tendon and ligament were affected in response to WBV in the following groups: no vibration, low vibration (0.3G peak-to-peak), and high vibration (2G peak-to-peak). Rats were vibrated for 20 min a day, 5 days a week, for 5 weeks. Upon sacrifice, the medial collateral ligament (MCL), patellar tendon (PT), and the Achilles Tendon (AT) were isolated with insertion sites intact. All tissues were tensile tested to determine structural and material properties or used for histology. Patellar tendon was also subjected to quantitative RT-PCR to evaluate expression of anabolic and catabolic genes. No differences in biomechanical data between the control and the low vibration groups were found. There was evidence of significant weakness in the MCL with high vibration, but no significant effect on the PT or AT. Histology of the MCL and PT showed a hypercellular tissue response and some fiber disorganization with high vibration. High vibration caused an increase in collagen expression and a trend for an increase in IGF-1 expression suggesting a potential anabolic response to prevent tendon overuse injury.

  4. Vibrational properties of an adamantane monolayer on a gold surface

    NASA Astrophysics Data System (ADS)

    Sakai, Yuki; Nguyen, Giang D.; Capaz, Rodrigo B.; Coh, Sinisa; Pechenezhskiy, Ivan V.; Hong, Xiaoping; Crommie, Michael F.; Wang, Feng; Saito, Susumu; Louie, Steven G.; Cohen, Marvin L.

    2014-03-01

    We study the vibrational properties of an adamantane monolayer on a Au(111) surface. The IR spectrum of a self-assembled monolayer of adamantane on Au(111) is measured by a newly developed infrared scanning tunneling microscopy (IRSTM) technique. We analyze the IR spectrum of this system by a density functional theory and find that the IR spectrum is severely modified by both adamantane-gold and adamantane-adamantane interactions. One of three gas-phase C-H bond stretching modes is significantly red-shifted due to the molecule-substrate interactions. The intermolecular interactions cause a suppression of the IR intensity of another gas-phase IR peak. The techniques used in this work can be applied for an independent estimate of molecule-substrate and intermolecular interactions in related diamondoid/metal-substrate systems. This work was supported by NSF grant No. DMR10-1006184 and U.S. DOE under Contract No. DE-AC02-05CH11231.

  5. Structural, vibrational and thermodynamic properties of Mg2 FeH6 complex hydride

    NASA Astrophysics Data System (ADS)

    Zhou, H. L.; Yu, Y.; Zhang, H. F.; Gao, T.

    2011-02-01

    Mg2FeH6, which has one of the highest hydrogen storage capacities among Mg based 3d-transitional metal hydrides, is considered as an attractive material for hydrogen storage. Within density-functional perturbation theory (DFPT), we have investigated the structural, vibrational and thermodynamic properties of Mg2FeH6. The band structure calculation shows that this compound is a semiconductor with a direct X-X energy gap of 1.96 eV. The calculated phonon frequencies for the Raman-active and the infrared-active modes are assigned. The phonon dispersion curves together with the corresponding phonon density of states and longitudinal-transverse optical (LO-TO) splitting are also calculated. Findings are also presented for the temperature-dependent behaviors of some thermodynamic properties such as free energy, internal energy, entropy and heat capacity within the quasi-harmonic approximation based on the calculated phonon density of states.

  6. Electronic and Vibrational Properties of meso -Tetraphenylporphyrin on Silver Substrates

    SciTech Connect

    El-Khoury, Patrick Z.; Honkala, Karoliina; Hess, Wayne P.

    2014-09-18

    The electronic and vibrational properties of meso-tetraphenylporphyrin (mtpp) on silver substrates are investigated using UV–vis and surface-enhanced resonance Raman scattering (SERRS) spectroscopy. Whereas the vibrational signatures associated with the tetrapyrrole backbone exhibit minor variations throughout sequences of consecutively recorded SERRS spectra, the C=C stretching vibrational modes localized on the meso-phenyl moieties of mtpp exhibit noticeable intensity fluctuations, masked in the average SERRS response. Finally, we attribute the observed vibrational-state-specific blinking events to conformational changes in mtpp, namely, torsional flexibility which mediates the coupling between the π-framework of the meso-phenyls and the underlying metal substrate.

  7. A Methodology for Protective Vibration Monitoring of Hydropower Units Based on the Mechanical Properties.

    PubMed

    Nässelqvist, Mattias; Gustavsson, Rolf; Aidanpää, Jan-Olov

    2013-07-01

    It is important to monitor the radial loads in hydropower units in order to protect the machine from harmful radial loads. Existing recommendations in the standards regarding the radial movements of the shaft and bearing housing in hydropower units, ISO-7919-5 (International Organization for Standardization, 2005, "ISO 7919-5: Mechanical Vibration-Evaluation of Machine Vibration by Measurements on Rotating Shafts-Part 5: Machine Sets in Hydraulic Power Generating and Pumping Plants," Geneva, Switzerland) and ISO-10816-5 (International Organization for Standardization, 2000, "ISO 10816-5: Mechanical Vibration-Evaluation of Machine Vibration by Measurements on Non-Rotating Parts-Part 5: Machine Sets in Hydraulic Power Generating and Pumping Plants," Geneva, Switzerland), have alarm levels based on statistical data and do not consider the mechanical properties of the machine. The synchronous speed of the unit determines the maximum recommended shaft displacement and housing acceleration, according to these standards. This paper presents a methodology for the alarm and trip levels based on the design criteria of the hydropower unit and the measured radial loads in the machine during operation. When a hydropower unit is designed, one of its design criteria is to withstand certain loads spectra without the occurrence of fatigue in the mechanical components. These calculated limits for fatigue are used to set limits for the maximum radial loads allowed in the machine before it shuts down in order to protect itself from damage due to high radial loads. Radial loads in hydropower units are caused by unbalance, shape deviations, dynamic flow properties in the turbine, etc. Standards exist for balancing and manufacturers (and power plant owners) have recommendations for maximum allowed shape deviations in generators. These standards and recommendations determine which loads, at a maximum, should be allowed before an alarm is sent that the machine needs maintenance. The radial

  8. Effects of functional group mass variance on vibrational properties and thermal transport in graphene

    NASA Astrophysics Data System (ADS)

    Lindsay, L.; Kuang, Y.

    2017-03-01

    Intrinsic thermal resistivity critically depends on features of phonon dispersions dictated by harmonic interatomic forces and masses. Here we present the effects of functional group mass variance on vibrational properties and thermal conductivity (κ ) of functionalized graphene from first-principles calculations. We use graphane, a buckled graphene backbone with covalently bonded hydrogen atoms on both sides, as the base material and vary the mass of the hydrogen atoms to simulate the effect of mass variance from other functional groups. We find nonmonotonic behavior of κ with increasing mass of the functional group and an unusual crossover from acoustic-dominated to optic-dominated thermal transport behavior. We connect this crossover to changes in the phonon dispersion with varying mass which suppress acoustic phonon velocities, but also give unusually high velocity optic modes. Further, we show that out-of-plane acoustic vibrations contribute significantly more to thermal transport than in-plane acoustic modes despite breaking of a reflection-symmetry-based scattering selection rule responsible for their large contributions in graphene. This work demonstrates the potential for manipulation and engineering of thermal transport properties in two-dimensional materials toward targeted applications.

  9. Effects of functional group mass variance on vibrational properties and thermal transport in graphene

    DOE PAGES

    Lindsay, L.; Kuang, Y.

    2017-03-13

    Intrinsic thermal resistivity critically depends on features of phonon dispersions dictated by harmonic interatomic forces and masses. We present the effects of functional group mass variance on vibrational properties and thermal conductivity (κ ) of functionalized graphene from first principles calculations. We also use graphane, a buckled graphene backbone with covalently bonded Hydrogen atoms on both sides, as the base material and vary the mass of the Hydrogen atoms to simulate the effect of mass variance from other functional groups. We find non-monotonic behavior of κ with increasing mass of the functional group and an unusual cross-over from acoustic-dominated tomore » optic-dominated thermal transport behavior. We connect this cross-over to changes in the phonon dispersion with varying mass which suppress acoustic phonon velocities, but also give unusually high velocity optic modes. Further, we show that out-of-plane acoustic vibrations contribute significantly more to thermal transport than in-plane acoustic modes despite breaking of a reflection symmetry based scattering selection rule responsible for their large contributions in graphene. Our work demonstrates the potential for manipulation and engineering of thermal transport properties in two dimensional materials toward targeted applications.« less

  10. How Far Does a Receptor Influence Vibrational Properties of an Odorant?

    PubMed Central

    Kongsted, Jacob; Solov’yov, Ilia A.

    2016-01-01

    The biophysical mechanism of the sense of smell, or olfaction, is still highly debated. The mainstream explanation argues for a shape-based recognition of odorant molecules by olfactory receptors, while recent investigations suggest the primary olfactory event to be triggered by a vibrationally-assisted electron transfer reaction. We consider this controversy by studying the influence of a receptor on the vibrational properties of an odorant in atomistic details as the coupling between electronic degrees of freedom of the receptor and the vibrations of the odorant is the key parameter of the vibrationally-assisted electron transfer. Through molecular dynamics simulations we elucidate the binding specificity of a receptor towards acetophenone odorant. The vibrational properties of acetophenone inside the receptor are then studied by the polarizable embedding density functional theory approach, allowing to quantify protein-odorant interactions. Finally, we judge whether the effects of the protein provide any indications towards the existing theories of olfaction. PMID:27014869

  11. Effect of vibration on microstructures and mechanical properties of 304 stainless steel GTA welds

    NASA Astrophysics Data System (ADS)

    Hsieh, Chih-Chun; Lai, Chien-Hong; Wu, Weite

    2013-07-01

    This study investigates the microstructures and mechanical properties of 304 stainless steel at various vibration frequencies during simultaneous vibration welding. The experimental results demonstrated that simultaneous vibration welding could accelerate the nucleation and grain refinement of the microstructures. The effect of the grain refinement was more evident at the resonant frequency (375 Hz) and a minimum content of residual δ-ferrite (4.0%). The γ phase grew in the preferential orientation of the (111) direction with and without vibration. The full width at half maximum of the diffraction peak widened after the vibration, which was attributed to the grain refinement. The residual stress could be efficiently removed through simultaneous vibration welding when the amplitude of the vibration was increased. Furthermore, the lowest residual stress (139 MPa) was found when the vibration frequency was 375 Hz. The hardness and Young's modulus exhibited slight increases with low and medium frequencies. The hardness values were increased by 7.6% and Young's modulus was increased by 15% when the vibration frequency was resonant (375 Hz).

  12. Optical and vibrational properties of single-wall carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Kennedy, W. Joshua

    This work is a study of the optical properties of single-wall carbon nanotubes (SWNTs) using continuous wave (CW) modulation spectroscopy and resonant Raman scattering. SWNTs comprise a nanoscale, quasi-1D system in which the electrons are strongly interacting, resulting in the photo-generation of excitons. Our optical studies have revealed the behavior of these excitons under a number of different perturbations to the system. We have used absorption, reflectance, electro-absorption (EA), photo-induced absorption (PA), charge-induced absorption (CIA), and resonant Raman scattering (RRS) on films of SWNTs. Our EA results provide strong evidence for the dominance of excitons in the optical absorption spectra of SWNT films. The absence of Franz-Keldysh oscillations and the presence of a derivative-like structure of the EA spectra indicate that the oscillator strength goes to the generation of excitons and not to interband electronic transitions. Furthermore, some of the photo-generated excitons are long-lived due to charge trapping in individual tubes within bundles, and this leads to a PA spectrum that is extraordinarily similar to the EA signal. When SWNTs are electrochemically doped we see that the exciton absorption is bleached due to k-space filling and screening of the excitons by the modified local dielectric, while there is very little shift in the exciton transition energies due to band-gap renormalization. Simultaneously the infrared absorption, which is due to Drude free-carriers absorption, is enhanced. A similar behavior is observed in the case of direct charge injection. The RRS of doped SWNT samples shows a frequency shift of many of the Raman-active modes that is commensurate with the macroscopic actuation observed in nanotube-based electrochemical devices. This indicates that doping-induced changes in the lattice are connected with softening and stiffening of the vibrational modes. Our results impact many proposed technologies that exploit the unique

  13. Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding.

    PubMed

    Rüger, Robert; Niehaus, Thomas; van Lenthe, Erik; Heine, Thomas; Visscher, Lucas

    2016-11-14

    We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon method with a harmonic approximation for the nuclear wavefunction. The theory of vibrationally resolved UV/Vis spectroscopy is first summarized from the viewpoint of TD-DFTB. The method is benchmarked against time-dependent density functional theory (TD-DFT) calculations for strongly dipole allowed excitations in various aromatic and polar molecules. Using the recent 3ob:freq parameter set of Elstner's group, very good agreement with TD-DFT calculations using local functionals was achieved.

  14. Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding

    NASA Astrophysics Data System (ADS)

    Rüger, Robert; Niehaus, Thomas; van Lenthe, Erik; Heine, Thomas; Visscher, Lucas

    2016-11-01

    We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon method with a harmonic approximation for the nuclear wavefunction. The theory of vibrationally resolved UV/Vis spectroscopy is first summarized from the viewpoint of TD-DFTB. The method is benchmarked against time-dependent density functional theory (TD-DFT) calculations for strongly dipole allowed excitations in various aromatic and polar molecules. Using the recent 3ob:freq parameter set of Elstner's group, very good agreement with TD-DFT calculations using local functionals was achieved.

  15. Multiconfiguration time-dependent Hartree studies of the Cl2Ne vibrational predissociation dynamics

    NASA Astrophysics Data System (ADS)

    Fang, Jian-Yun; Guo, Hua

    1995-02-01

    The vibrational predissociation of a van der Waals complex (Cl2Ne) is studied using a method based on the multiconfiguration time-dependent Hartree approximation. The three-dimensional wave function is first expanded to the time-independent Cl2 vibrational bases and the Hartree approximation is then imposed on the channel wave functions. The wave packets are propagated for a few picoseconds and five configurations are found to give convergent results. The decay lifetimes, product state distributions and the wave packet dynamics are compared with exact results and the agreement is found to be generally satisfactory. It is found that the decay depends sensitively on the quality of the initial resonance wave function and the single configuration TDH gives only a crude approximation of the dissociation dynamics.

  16. Electronic, Vibrational and Thermoelectric Properties of Two-Dimensional Materials

    NASA Astrophysics Data System (ADS)

    Wickramaratne, Darshana

    The discovery of graphene's unique electronic and thermal properties has motivated the search for new two-dimensional materials. Examples of these materials include the layered two-dimensional transition metal dichalcogenides (TMDC) and metal mono-chalcogenides. The properties of the TMDCs (eg. MoS 2, WS2, TaS2, TaSe2) and the metal mono-chalcogenides (eg. GaSe, InSe, SnS) are diverse - ranging from semiconducting, semi-metallic and metallic. Many of these materials exhibit strongly correlated phenomena and exotic collective states such as exciton condensates, charge density waves, Lifshitz transitions and superconductivity. These properties change as the film thickness is reduced down to a few monolayers. We use first-principles simulations to discuss changes in the electronic and the vibrational properties of these materials as the film thickness evolves from a single atomic monolayer to the bulk limit. In the semiconducting TMDCs (MoS2, MoSe2, WS2 and WSe2) and monochalcogenides (GaS, GaSe, InS and InSe) we show confining these materials to their monolayer limit introduces large band degeneracies or non-parabolic features in the electronic structure. These changes in the electronic structure results in increases in the density of states and the number of conducting modes. Our first-principles simulations combined with a Landauer approach show these changes can lead to large enhancements up to an order of magnitude in the thermoelectric performance of these materials when compared to their bulk structure. Few monolayers of the TMDCs can be misoriented with respect to each other due to the weak van-der-Waals (vdW) force at the interface of two monolayers. Misorientation of the bilayer semiconducting TMDCs increases the interlayer van-der-Waals gap distance, reduces the interlayer coupling and leads to an increase in the magnitude of the indirect bandgap by up to 100 meV compared to the registered bilayer. In the semi-metallic and metallic TMDC compounds (TiSe2, Ta

  17. Terahertz vibrational properties of water nanoclusters relevant to biology.

    PubMed

    Johnson, Keith

    2012-01-01

    Water nanoclusters are shown from first-principles calculations to possess unique terahertz-frequency vibrational modes in the 1-6 THz range, corresponding to O-O-O "bending," "squashing," and "twisting" "surface" distortions of the clusters. The cluster molecular-orbital LUMOs are huge Rydberg-like "S," "P," "D," and "F" orbitals that accept an extra electron via optical excitation, ionization, or electron donation from interacting biomolecules. Dynamic Jahn-Teller coupling of these "hydrated-electron" orbitals to the THz vibrations promotes such water clusters as vibronically active "structured water" essential to biomolecular function such as protein folding. In biological microtubules, confined water-cluster THz vibrations may induce their "quantum coherence" communicated by Jahn-Teller phonons via coupling of the THz electromagnetic field to the water clusters' large electric dipole moments.

  18. Structural and Vibrational Properties of Corundum-type In2O3 Nanocrystals under Compression.

    PubMed

    Sans Tresserras, Juan Angel; Vilaplana, Rosario; Errandonea, Daniel; Cuenca Gotor, Vanesa Paula; Garcia-Domene, Braulio; Popescu, Catalin; Manjon Herrera, Francisco; Singhal, Anshu; Achary, S N; Martinez-Garcia, Domingo; Pellicer-Porres, Julio; Rodriguez Hernandez, Placida; Munoz, Alfonso

    2017-03-30

    This work reports the structural and vibrational properties of nanocrystals of corundum-type In2O3 (rh-In2O3) at high pressures by using angle-dispersive x-ray diffraction and Raman scattering measurements up to 30 GPa. The equation of state and the pressure dependence of the Raman-active modes of the corundum phase in nanocrystals are in good agreement with previous studies on bulk material and compare nicely with theoretical simulations on bulk rh-In2O3. Nanocrystalline rh-In2O3 showed stability under compression at least up to 20 GPa, unlike bulk rh-In2O3 which gradually transforms to the orthorhombic Pbca (Rh2O3-III-type) structure above 12-14 GPa. The different stability range found in nanocrystalline and bulk In2O3 is discussed.

  19. Yttrium aluminium garnet under pressure: Structural, elastic, and vibrational properties from ab initio studies

    SciTech Connect

    Monteseguro, V.; Rodríguez-Hernández, P.; Muñoz, A.

    2015-12-28

    The structural, elastic, and vibrational properties of yttrium aluminum garnet Y{sub 3}Al{sub 5}O{sub 12} are studied under high pressure by ab initio calculations in the framework of the density functional theory. The calculated ground state properties are in good agreement with the available experimental data. Pressure dependences of bond length and bulk moduli of the constituent polyhedra are reported. The evolution of the elastic constants and the major elastic properties, Young and shear modulus, Poisson's ratios, and Zener anisotropy ratio, are described. The mechanical stability is analyzed, on the light of “Born generalized stability criteria,” showing that the garnet is mechanically unstable above 116 GPa. Symmetries, frequencies, and pressure coefficients of the Raman-active modes are discussed on the basis of the calculated total and partial phonon density of states, which reflect the dynamical contribution of each atom. The relations between the phonon modes of Y{sub 3}Al{sub 5}O{sub 12} and the internal and external molecular modes of the different polyhedra are discussed. Infrared-active modes, as well as the silent modes, and their pressure dependence are also investigated. No dynamical instabilities were found below 116 GPa.

  20. A New Approach to Identify Optimal Properties of Shunting Elements for Maximum Damping of Structural Vibration Using Piezoelectric Patches

    NASA Technical Reports Server (NTRS)

    Park, Junhong; Palumbo, Daniel L.

    2004-01-01

    The use of shunted piezoelectric patches in reducing vibration and sound radiation of structures has several advantages over passive viscoelastic elements, e.g., lower weight with increased controllability. The performance of the piezoelectric patches depends on the shunting electronics that are designed to dissipate vibration energy through a resistive element. In past efforts most of the proposed tuning methods were based on modal properties of the structure. In these cases, the tuning applies only to one mode of interest and maximum tuning is limited to invariant points when based on den Hartog's invariant points concept. In this study, a design method based on the wave propagation approach is proposed. Optimal tuning is investigated depending on the dynamic and geometric properties that include effects from boundary conditions and position of the shunted piezoelectric patch relative to the structure. Active filters are proposed as shunting electronics to implement the tuning criteria. The developed tuning methods resulted in superior capabilities in minimizing structural vibration and noise radiation compared to other tuning methods. The tuned circuits are relatively insensitive to changes in modal properties and boundary conditions, and can applied to frequency ranges in which multiple modes have effects.

  1. Evaluation of the vibration attenuation properties of an air-inflated cushion with two different heavy machinery seats in multi-axis vibration environments including jolts.

    PubMed

    Ji, Xiaoxu; Eger, Tammy R; Dickey, James P

    2017-03-01

    Seats and cushions can attenuate whole-body vibration (WBV) exposures and minimize health risks for heavy machine operators. We successfully developed neural network (NN) algorithms to identify the vibration attenuation properties for four different seating conditions (seat/cushion combinations), and implemented each of the NN models to predict the equivalent daily exposure A(8) values for various vehicles in the forestry and mining environments. We also evaluated the performance of the new prototype No-Jolt™ air-inflated cushion and the original cushion of each seat with jolt exposures. We observed that the air cushion significantly improved the vibration attenuation properties of the seat that initially had good performance, but not for the seat that had relatively poor vibration attenuation properties. In addition, operator's anthropometrics and sex influenced the performance of the air-inflated cushion when the vibration environment included jolt exposures.

  2. Vibrating property of single Ge based heterostructure nanowires

    NASA Astrophysics Data System (ADS)

    Zhang, Yao; Wang, Chunrui; Xu, Jing

    2013-12-01

    Raman spectrum of single heterostructure nanowire can reflect its unusual lattice vibrations as well as the junction features. In this paper, we report Raman spectra of two morphologies of single Ge based heterostructure nanowire, that is, one is CdSe/Ge biaxial heterostructure nanowires(sample I), another is Ge nanowires is surrounded by CdSe nanoparticles (sample II), which is fabricated by one step thermal evaporation of CdSe and Ge powder. A new mode was observed in Raman spectrum of Ge nanowires surrounded by CdSe nanoparticles, which caused by the interaction of LO mode of CdSe and LO (TO) mode of Ge. The LO (TO) mode of Ge nanowire in CdSe/Ge biaxial heterostructure nanowires and Ge nanowires surrounded by CdSe nanoparticles all has a red-shift in comparison with that of Ge nanowires. The vibrational mode of CdSe in CdSe/Ge biaxial heterostructure nanowires has a red-shift. The vibrational mode of CdSe in Ge nanowires surrounded by CdSe nanoparticles has a blue-shift. The red-shift mode may be caused by quantum confinement effect. The blue-shift mode may be originated from tensile stress or high density of stacking defects. The vibrating mode of the heterostructure nanowires was much sensitive to stacking fault than to quantum confinement effect when the diameter of nanowire is larger than 300nm.

  3. Simulation of Accurate Vibrationally Resolved Electronic Spectra: the Integrated Time-Dependent and Time-Independent Framework

    NASA Astrophysics Data System (ADS)

    Baiardi, Alberto; Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien

    2014-06-01

    Two parallel theories including Franck-Condon, Herzberg-Teller and Duschinsky (i.e., mode mixing) effects, allowing different approximations for the description of excited state PES have been developed in order to simulate realistic, asymmetric, electronic spectra line-shapes taking into account the vibrational structure: the so-called sum-over-states or time-independent (TI) method and the alternative time-dependent (TD) approach, which exploits the properties of the Fourier transform. The integrated TI-TD procedure included within a general purpose QM code [1,2], allows to compute one photon absorption, fluorescence, phosphorescence, electronic circular dichroism, circularly polarized luminescence and resonance Raman spectra. Combining both approaches, which use a single set of starting data, permits to profit from their respective advantages and minimize their respective limits: the time-dependent route automatically includes all vibrational states and, possibly, temperature effects, while the time-independent route allows to identify and assign single vibronic transitions. Interpretation, analysis and assignment of experimental spectra based on integrated TI-TD vibronic computations will be illustrated for challenging cases of medium-sized open-shell systems in the gas and condensed phases with inclusion of leading anharmonic effects. 1. V. Barone, A. Baiardi, M. Biczysko, J. Bloino, C. Cappelli, F. Lipparini Phys. Chem. Chem. Phys, 14, 12404, (2012) 2. A. Baiardi, V. Barone, J. Bloino J. Chem. Theory Comput., 9, 4097-4115 (2013)

  4. Vibrational properties of small cobalt clusters on the Cu(111) surface

    NASA Astrophysics Data System (ADS)

    Borisova, S. D.; Rusina, G. G.; Eremeev, S. V.; Chulkov, E. V.

    2009-06-01

    Vibrational properties of small cobalt clusters (dimer and trimer) adsorbed on the Cu(111) surface are studied using interatomic interaction potentials obtained in a tight-binding approximation. The complete (lateral and vertical) relaxation of the surface, the local phonon density of states, and the polarization of vibration modes of clusters and atoms of the substrate are discussed. It is shown that the adsorption of small cobalt clusters leads to a local modification of the vibrational properties of the substrate surface and to excitation of new vibration modes localized on both the cluster adatoms and substrate surface atoms. An increase in the cluster size causes a decrease in the intensity of peaks of the local density of states and their broadening and also a shift in the frequencies of the peaks.

  5. Small Al clusters on the Cu(111) surface: Atomic relaxation and vibrational properties

    NASA Astrophysics Data System (ADS)

    Rusina, G. G.; Borisova, S. D.; Chulkov, E. V.

    2010-11-01

    The relaxation and vibrational properties of both Al clusters and the (111) surface of a copper sub-strate were studied using the interatomic interaction potentials obtained in a tight-binding approximation. The presence of small aluminum clusters led to modification of the vibrational states of the substrate, a shift of the Rayleigh mode, and excitation of new Z-polarized modes. Hybridized modes localized on the cluster adatoms and the neighboring atoms of the substrate were found in the phonon spectrum. The localized dipole-active modes of the cluster and their strong hybridization with vibrations of the substrate points to desorption stability of the tri- and heptaatomic clusters.

  6. Contact angle dependence of the resonant properties of sessile drops

    NASA Astrophysics Data System (ADS)

    Sharp, James

    2012-02-01

    A simple optical deflection technique was used to monitor the vibrations of microlitre sessile drops of glycerol/water mixtures with glycerol compositions ranging from 0% to 75%. A photodiode was used to detect time dependent variations in the intensity of laser light reflected from the droplets. The intensity variations were Fourier transformed to obtain information about the resonant properties of the drops (frequency and width of the resonance). These experiments were performed on a range of different substrates where the contact angle formed by the droplets varied between 38±2^o and 160±4^o. The measured resonant frequency values were found to be in agreement with a recently developed theory of vibrations which considers standing wave states along the profile length of the droplet. The widths of the resonances were also compared with theories which predict the influence of substrate effects, surface contamination effects and bulk viscous effects on the damping of capillary waves at the free surface of the droplets. These experiments indicate that the dominant source of damping in sessile liquid droplet is due to bulk viscous effects but that for small contact angles damping due to the droplet/substrate interaction becomes more important.

  7. Investigation of multilayer printed circuit board (PCB) film warpage using viscoelastic properties measured by a vibration test

    NASA Astrophysics Data System (ADS)

    Joo, Sung-Jun; Park, Buhm; Kim, Do-Hyoung; Kwak, Dong-Ok; Song, In-Sang; Park, Junhong; Kim, Hak-Sung

    2015-03-01

    Woven glass fabric/BT (bismaleimide triazine) composite laminate (BT core), copper (Cu), and photoimageable solder resist (PSR) are the most widely used materials for semiconductors in electronic devices. Among these materials, BT core and PSR contain polymeric materials that exhibit viscoelastic behavior. For this reason, these materials are considered to have time- and temperature-dependent moduli during warpage analysis. However, the thin geometry of multilayer printed circuit board (PCB) film makes it difficult to identify viscoelastic characteristics. In this work, a vibration test method was proposed for measuring the viscoelastic properties of a multilayer PCB film at different temperatures. The beam-shaped specimens, composed of a BT core, Cu laminated on a BT core, and PSR and Cu laminated on a BT core, were used in the vibration test. The frequency-dependent variation of the complex bending stiffness was determined using a transfer function method. The storage modulus (E‧) of the BT core, Cu, and PSR as a function of temperature and frequency were obtained, and their temperature-dependent variation was identified. The obtained properties were fitted using a viscoelastic model for the BT core and the PSR, and a linear elastic model for the Cu. Warpage of a line pattern specimen due to temperature variation was measured using a shadow Moiré analysis and compared to predictions using a finite element model. The results provide information on the mechanism of warpage, especially warpage due to temperature-dependent variation in viscoelastic properties.

  8. Temperature dependence of vibrational frequency fluctuation of N3- in D2O

    NASA Astrophysics Data System (ADS)

    Tayama, Jumpei; Ishihara, Akane; Banno, Motohiro; Ohta, Kaoru; Saito, Shinji; Tominaga, Keisuke

    2010-07-01

    We have studied the temperature dependence of the vibrational frequency fluctuation of the antisymmetric stretching mode of N3- in D2O by three-pulse infrared (IR) photon echo experiments. IR pump-probe measurements were also carried out to investigate the population relaxation and the orientational relaxation of the same band. It was found that the time-correlation function (TCF) of the frequency fluctuation of this mode is well described by a biexponential function with a quasistatic term. The faster decay component has a time constant of about 0.1 ps, and the slower component varies from 1.4 to 1.1 ps in the temperature range from 283 to 353 K. This result indicates that liquid dynamics related to the frequency fluctuation are not highly sensitive to temperature. We discuss the relationship between the temperature dependence of the vibrational frequency fluctuation and that of the molecular motion of the system to investigate the molecular origin of the frequency fluctuation of the solute. We compare the temperature dependence of the frequency fluctuation with that of other dynamics such as dielectric relaxation of water. In contrast to the Debye dielectric relaxation time of D2O, the two time constants of the TCF of the frequency fluctuation do not exhibit strong temperature dependence. We propose a simple theoretical model for the frequency fluctuation in solutions based on perturbation theory and the dipole-dipole interaction between the vibrational mode of the solute and the solvent molecules. This model suggests that the neighboring solvent molecules in the vicinity of the solute play an important role in the frequency fluctuation. We suggest that the picosecond component of the frequency fluctuation results from structural fluctuation of the hydrogen-bonding network in water.

  9. Vibrational properties of bioprotectant mixtures of trehalose and glycerol.

    PubMed

    Magazù, Salvatore; Migliardo, Federica; Parker, Stewart F

    2011-09-22

    In this work vibrational spectra of mixtures of two glass-forming bioprotectant systems, i.e., trehalose and glycerol, are collected at very low temperature by using the indirect geometry time-of-flight (t.o.f.) TOSCA spectrometer at the ISIS Pulse Neutron Facility (Rutherford Appleton Laboratory, Oxford, U.K.). The main aim of this work is to investigate, through inelastic neutron scattering (INS), the vibrational behavior of trehalose and its mixtures with glycerol at different concentration values in order to characterize the changes induced by glycerol on the trehalose hydrogen bonded network. The obtained experimental findings, which are discussed and interpreted in the framework of previous INS, quasi elastic neutron scattering (QENS) and molecular simulation data obtained on trehalose/glycerol mixtures at different concentration and temperature values, will be linked to the different mixtures bioprotectant effectiveness.

  10. Vibrational properties of water under confinement: Electronic effects

    SciTech Connect

    Donadio, D; Cicero, G; Schwegler, E; Sharma, M; Galli, G

    2008-10-17

    We compare calculations of infrared (IR) spectra of water confined between non polar surfaces, carried out using ab initio and classical simulations. Ab-initio results show important differences between IR spectra and vibrational density of state, unlike classical simulations. These differences originate from electronic charge fluctuations at the interface, whose signature is present in IR spectra but not in the density of states. The implications of our findings for the interpretation of experimental data are discussed.

  11. Spin multiplicity dependence of nonlinear optical properties.

    PubMed

    Jha, Prakash Chandra; Rinkevicius, Zilvinas; Agren, Hans

    2009-03-23

    Open-shell spin-restricted time-dependent density functional theory is applied to explore the spin multiplicity dependence of linear and nonlinear optical properties. An open-shell neutral conjugated system, the C(4)H(4)N radical in the doublet X(2)A(2), quartet X(4)A(2), and sextet X(6)A(1) states, is chosen as a model system to illustrate various aspects of the theory. It is found that irrespective of the exchange-correlation functional employed, the components of the polarizability alpha(-omega,omega) and first hyperpolarizability beta(-2 omega,omega,omega) show very different dependency with respect to the multiplicity, with an increasing trend for higher spin states. This is rationalized by the decrease in conjugation and stability of the system with increasing multiplicity, and by the way the interaction between unpaired electrons and the external field is shielded by remaining electrons of the molecule. The study suggests the applicability of open-shell systems for frequency-dependent nonlinear optical properties and for the possibility of spin control for such properties.

  12. First-principles calculations of the electronic, vibrational, and elastic properties of the magnetic laminate Mn₂GaC

    SciTech Connect

    Thore, A. Dahlqvist, M. E-mail: bjoal@ifm.liu.se Alling, B. E-mail: bjoal@ifm.liu.se Rosén, J. E-mail: bjoal@ifm.liu.se

    2014-09-14

    In this paper, we report the by first-principles predicted properties of the recently discovered magnetic MAX phase Mn₂GaC. The electronic band structure and vibrational dispersion relation, as well as the electronic and vibrational density of states, have been calculated. The band structure close to the Fermi level indicates anisotropy with respect to electrical conductivity, while the distribution of the electronic and vibrational states for both Mn and Ga depend on the chosen relative orientation of the Mn spins across the Ga sheets in the Mn–Ga–Mn trilayers. In addition, the elastic properties have been calculated, and from the five elastic constants, the Voigt bulk modulus is determined to be 157 GPa, the Voigt shear modulus 93 GPa, and the Young's modulus 233 GPa. Furthermore, Mn₂GaC is found relatively elastically isotropic, with a compression anisotropy factor of 0.97, and shear anisotropy factors of 0.9 and 1, respectively. The Poisson's ratio is 0.25. Evaluated elastic properties are compared to theoretical and experimental results for M₂AC phases where M = Ti, V, Cr, Zr, Nb, Ta, and A = Al, S, Ge, In, Sn.

  13. Electron transport properties in fluorinated copper-phthalocyanine films: importance of vibrational reorganization energy and molecular microstructure.

    PubMed

    Wu, Fu-Chiao; Cheng, Horng-Long; Yen, Chen-Hsiang; Lin, Jyu-Wun; Liu, Shyh-Jiun; Chou, Wei-Yang; Tang, Fu-Ching

    2010-03-07

    Electron transport (ET) properties of a series of fluorinated copper-phthalocyanine (F(16)CuPc) thin films, which were deposited at different substrate temperatures (T(sub)) ranging from 30 to 150 degrees C, have been investigated by quantum mechanical calculations of the reorganization energy (lambda(reorg)), X-ray diffraction (XRD), atomic force microscopy (AFM), and microRaman spectroscopy. Density functional theory calculations were used to predict the vibrational frequencies, normal mode displacement vectors, and electron-vibrational lambda(reorg) for the F(16)CuPc molecule. The electron mobilities (mu(e)) of F(16)CuPc thin films are strongly dependent on the T(sub), and the value of mu(e) increases with increasing T(sub) from 30 to 120 degrees C, at which point it reaches its maximum value. The importance of electron-vibrational coupling and molecular microstructures for ET properties in F(16)CuPc thin films are discussed on the basis of theoretical vibrational lambda(reorg) calculations and experimental observations of resonance Raman spectra. We observed a good correlation between mu(e) and the full-width-at-half-maximum of the vibrational bands, which greatly contributed to lambda(reorg) and/or which reflects the molecular microstructural quality of the active channel. In contrast, the crystal size analysis by XRD and surface grain morphology by AFM did not reveal a clear correlation with the ET behaviours for these different F(16)CuPc thin films. Therefore, we suggest that for organic films with weak intermolecular interactions, such as F(16)CuPc, optimized microscopic molecular-scale parameters are highly important for efficient long-range charge transport in the macroscopic devices.

  14. Temperature-Dependent Vibrational Relaxation of NO(v=1) by O Atoms

    NASA Astrophysics Data System (ADS)

    Hwang, E. S.; Castle, K. J.; Dodd, J. A.

    2001-12-01

    For altitudes above about 80 km, oxygen molecules are increasingly dissociated by solar VUV absorption, and O atoms, together with O2 and N2, become a principal constituent of the atmosphere. Collisions of O with ground vibrational state NO efficiently excite NO(v=1), cooling the upper atmosphere by converting a portion of the ambient kinetic energy into 5.3-μ m IR emission which escapes into space. In recent years our group has worked to better characterize the vibrational energy transfer (VET) efficiencies for the NO(v)-O system. In our experiments vibrational relaxation rates are measured; they can be related to the corresponding uppumping rates through detailed balance. The experiment employs a cw microwave source to form O atoms, combined with photolysis of a trace amount of added NO2 to produce vibrationally excited NO. A double-jacketed quartz injector allows the introduction of O and NO2 into the reaction volume while minimizing wall-induced recombination and thermal decomposition, respectively. Oxygen atoms are detected through two-photon laser-induced fluorescence, cross-calibrated against a normalized O-atom signal resulting from photolysis of a known concentration of NO2. The experiment has been used to perform updated 295 K measurements for NO(v=1,2)-O relaxation, and 295-825 K measurements for NO(v=1)-O relaxation. A modest temperature dependence is observed. The variable temperature measurements provide key information for the accurate modeling of the lower thermospheric energy budget and IR radiant intensities. We also present associated quasiclassical trajectory calculations and TIME-GCM predictions of atmospheric temperature and density.

  15. Branch dependent shear coefficients and their influence on the free vibration of Mindlin plates

    NASA Astrophysics Data System (ADS)

    Lakawicz, Joseph M.; Bottega, William J.

    2017-02-01

    The effect of the shear correction coefficient on the branches of the frequency spectrum for the free vibrations of Mindlin plates is studied. Each of the three branches of the frequency spectrum for the Mindlin plate is associated with its corresponding branch of the frequency spectrum of the infinite elastodynamic plate through direct comparison. The use of branch dependent shear correction coefficients is proposed, and is utilized to bring each of the three branches of the Mindlin plate into best agreement with their corresponding elastodynamic branches. Conclusions with respect to the accuracy and range of applicability of the Mindlin frequency spectrum are drawn, with emphasis on the second flexural (Mindlin w2) frequency branch. For the plate that is simply-supported on all of its edges, each of the three frequency branches contributes to the motion of the plate independently of the other two branches. Hence, only one of the branches is active for a given vibration mode, which allows one to solve for unique natural frequencies for each of the branches and to quantify their accuracy as well as to study the motion of each branch separately. This is not, however, the case for plates with other support conditions. In these cases, the vibrational motion corresponding to each of the branches of the frequency spectrum contributes to a given vibration mode. This, in turn, alters the implementation of Mindlin theory for these plates. Results for natural frequency predictions are compared to those of other studies in the literature as well as to those of the classical case when a single shear correction coefficient is employed. It is shown that natural frequency predictions are improved for the plate with all of its edges simply-supported, while the accuracy of the mode shape is improved for other boundary conditions.

  16. Temperature Dependence of the Vibrational Relaxation of OH(υ = 1 and 2) by CO2

    NASA Astrophysics Data System (ADS)

    Romanescu, C.; Marakov, A.; Timmers, H.; Kalogerakis, K.; Copeland, R. A.

    2009-12-01

    The hydroxyl radical is a key species in the energy budget of the terrestrial atmospheres. The main source of OH, the reaction between H-atoms and ozone, produces OH radicals with up to nine quanta of vibrational energy. The energy of OH(υ ≥ 1) is either transferred to an ambient species via collisional relaxation or is emitted as an infrared or visible photon. The relative intensities of the OH emission bands depend strongly on the planet’s atmospheric composition and temperature. Recently, the Venus Express mission detected IR emissions corresponding to the (1-0) and (2-0) bands of ground state of OH at an altitude of around 95 km.1 In the atmosphere of Venus, the dynamics of the OH vibrational populations are controlled mainly by collisions with CO2 molecules. Therefore, the key input parameters to the OH kinetic models are the vibrational quenching rate constants by CO2 and the fractions of single- and multi-quantum relaxation steps at temperatures relevant to the altitudes where these emissions occur. Currently, there are no available data for the vibrational relaxation of OH(υ = 1, 2) by CO2 below 300 K. Given the importance of these rate constants for the understanding the OH radical emissions on Venus, we applied a two-laser approach to extract the rate constants for the vibrational relaxation of OH(υ = 1, 2) by CO2. The pathways for relaxation of OH((υ = 2) were also examined. Ozone is photolysed at 248 nm and a small fraction of resulting O(1D) reacts with H2O and form OH(υ ≤ 2). The remaining O(1D) atoms are quenched to O(3P) by collisions with N2 and CO2. The OH(υ = 1, 2) populations are monitored by using LIF. The transients corresponding to the decay of OH(υ) and kinetic simulations are used to extract the rate constants and the relaxation pathways. Experiments were performed at temperatures between 210 - 295 K. The results indicate that the rate constant increases as the temperature decreases. This temperature dependence needs to be

  17. Composition Dependence of Bulk Alloy Properties

    NASA Technical Reports Server (NTRS)

    Bozzolo, Guillermo; Ferrante, John

    1994-01-01

    We introduce an approximate expression for the direct calculation of properties of alloys in terms of the pure components. This rule can be obtained as a particular case from the Bozzolo-Ferrante-Smith (BFS) method, a recently developed semiempirical method for alloys. In particular, we examine the application of this rule to several examples of the concentration dependence of the lattice parameter of binary and ternary alloys.

  18. Vibrational Properties of Nanograins and Interfaces in Nanocrystalline Materials

    SciTech Connect

    Stankov, S.; Sergueev, I.; Chumakov, A. I.; Rueffer, R.; Yue, Y. Z.; Hu, L.; Miglierini, M.; Sepiol, B.; Svec, P.

    2008-06-13

    The vibrational dynamics of nanocrystalline Fe{sub 90}Zr{sub 7}B{sub 3} was studied at various phases of crystallization. The density of phonon states (DOS) of the nanograins was separated from that of the interfaces for a wide range of grain sizes and interface thicknesses. The DOS of the nanograins does not vary with their size and down to 2 nm grains still closely resembles that of the bulk. The anomalous enhancement of the phonon states at low and high energies originates from the DOS of the interfaces and scales linearly to their atomic fraction.

  19. A fundamental numerical and theoretical study for the vibrational properties of nanowires

    NASA Astrophysics Data System (ADS)

    Zhan, H. F.; Gu, Y. T.

    2012-06-01

    Based on the molecular dynamics (MD) simulation and the classical Euler-Bernoulli beam theory, a fundamental study of the vibrational performance of the Ag nanowire (NW) is carried out. A comprehensive analysis of the quality (Q)-factor, natural frequency, beat vibration, as well as high vibration mode is presented. Two excitation approaches, i.e., velocity excitation and displacement excitation, have been successfully implemented to achieve the vibration of NWs. Upon these two kinds of excitations, consistent results are obtained, i.e., the increase of the initial excitation amplitude will lead to a decrease to the Q-factor, and moderate plastic deformation could increase the first natural frequency. Meanwhile, the beat vibration driven by a single relatively large excitation or two uniform excitations in both two lateral directions is observed. It is concluded that the nonlinear changing trend of external energy magnitude does not necessarily mean a non-constant Q-factor. In particular, the first order natural frequency of the Ag NW is observed to decrease with the increase of temperature. Furthermore, comparing with the predictions by Euler-Bernoulli beam theory, the MD simulation provides a larger and smaller first vibration frequencies for the clamped-clamped and clamped-free thin Ag NWs, respectively. Additionally, for thin NWs, the first order natural frequency exhibits a parabolic relationship with the excitation magnitudes. The frequencies of the higher vibration modes tend to be low in comparison to Euler-Bernoulli beam theory predictions. A combined initial excitation is proposed which is capable to drive the NW under a multi-mode vibration and arrows the coexistence of all the following low vibration modes. This work sheds lights on the better understanding of the mechanical properties of NWs and benefits the increasing utilities of NWs in diverse nano-electronic devices.

  20. Vibrational properties of nanocrystals from the Debye Scattering Equation

    SciTech Connect

    Scardi, P.; Gelisio, L.

    2016-02-26

    One hundred years after the original formulation by Petrus J.W. Debije (aka Peter Debye), the Debye Scattering Equation (DSE) is still the most accurate expression to model the diffraction pattern from nanoparticle systems. A major limitation in the original form of the DSE is that it refers to a static domain, so that including thermal disorder usually requires rescaling the equation by a Debye-Waller thermal factor. The last is taken from the traditional diffraction theory developed in Reciprocal Space (RS), which is opposed to the atomistic paradigm of the DSE, usually referred to as Direct Space (DS) approach. Besides being a hybrid of DS and RS expressions, rescaling the DSE by the Debye-Waller factor is an approximation which completely misses the contribution of Temperature Diffuse Scattering (TDS). The present work proposes a solution to include thermal effects coherently with the atomistic approach of the DSE. Here, a deeper insight into the vibrational dynamics of nanostructured materials can be obtained with few changes with respect to the standard formulation of the DSE, providing information on the correlated displacement of vibrating atoms.

  1. Vibrational properties of nanocrystals from the Debye Scattering Equation

    DOE PAGES

    Scardi, P.; Gelisio, L.

    2016-02-26

    One hundred years after the original formulation by Petrus J.W. Debije (aka Peter Debye), the Debye Scattering Equation (DSE) is still the most accurate expression to model the diffraction pattern from nanoparticle systems. A major limitation in the original form of the DSE is that it refers to a static domain, so that including thermal disorder usually requires rescaling the equation by a Debye-Waller thermal factor. The last is taken from the traditional diffraction theory developed in Reciprocal Space (RS), which is opposed to the atomistic paradigm of the DSE, usually referred to as Direct Space (DS) approach. Besides beingmore » a hybrid of DS and RS expressions, rescaling the DSE by the Debye-Waller factor is an approximation which completely misses the contribution of Temperature Diffuse Scattering (TDS). The present work proposes a solution to include thermal effects coherently with the atomistic approach of the DSE. Here, a deeper insight into the vibrational dynamics of nanostructured materials can be obtained with few changes with respect to the standard formulation of the DSE, providing information on the correlated displacement of vibrating atoms.« less

  2. Vibrational properties of quasiregular systems with mirror symmetry

    NASA Astrophysics Data System (ADS)

    Montalbán, A.; Velasco, V. R.; Tutor, J.; Fernández-Velicia, F. J.

    2005-12-01

    We have studied the vibrational frequencies and atom displacements of one-dimensional systems formed by combinations of quasiregular stackings having mirror symmetry. The materials are described by nearest-neighbor force constants and the corresponding atom masses. Fibonacci, Thue-Morse and Rudin-Shapiro sequences are considered. These systems exhibit differences in the frequency spectrum as compared to the original systems with no mirror symmetry. Localized modes are found in the wide primary gaps and near the band edges of the Fibonacci structures. In the Rudin-Shapiro structures localized modes near the band edges are also found whereas in the Thue-Morse structures no such features are found. Besides this a selective confinement of the atom displacements in one of the sequences forming the total system is found for different frequency ranges in all the systems studied.

  3. Temperature dependent phonon properties of thermoelectric materials

    NASA Astrophysics Data System (ADS)

    Hellman, Olle; Broido, David; Fultz, Brent

    2015-03-01

    We present recent developments using the temperature dependent effective potential technique (TDEP) to model thermoelectric materials. We use ab initio molecular dynamics to generate an effective Hamiltonian that reproduce neutron scattering spectra, thermal conductivity, phonon self energies, and heat capacities. Results are presented for (among others) SnSe, Bi2Te3, and Cu2Se proving the necessity of careful modelling of finite temperature properties for strongly anharmonic materials. Supported by the Swedish Research Council (VR) Project Number 637-2013-7296.

  4. Determination of Rhealogical Properties from Vibrational Spectra Using Chemometric Two- Dimensional Analysis

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The ability to predict viscoelastic properties from vibrational spectra of grain flours was investigated. Both dispersive near-infrared (NIR) and Fourier-transform Raman (FT-Raman) spectra were used to generate two-dimensional matrix maps versus Rapid Visco Analyzer (RVA) generated viscograms. Aft...

  5. Determination of mechanical properties of excised dog radii from lateral vibration experiments

    NASA Technical Reports Server (NTRS)

    Thompson, G. A.; Anliker, M.; Young, D. R.

    1973-01-01

    Experimental data which can be used as a guideline in developing a mathematical model for lateral vibrations of whole bone are reported. The study used wet and dry dog radii mounted in a cantilever configuration. Data are also given on the mechanical, geometric, and viscoelastic properties of bones.

  6. [Effect of vibration on the structure and properties of polymer membranes].

    PubMed

    Fomin, V N; Smolianinov, V V; Bobylev, A P; Maliukova, E B

    2007-01-01

    The influence of vibration (nonlinear wave effects) on the properties of films based on mixtures of some butadiene-styrene and acrylic latex by infrared spectroscopy was investigated. An enhancement of interactions in heterogenous systems was found, which may cause changes in their local and translation mobility.

  7. Size-dependent magnetic properties of branchlike nickel oxide nanocrystals

    NASA Astrophysics Data System (ADS)

    Liu, Dan; Li, Dongsheng; Yang, Deren

    2017-01-01

    Branchlike nickel oxide nanocrystals with narrow size distribution are obtained by a solution growth method. The size-dependent of magnetic properties of the nickel oxides were investigated. The results of magnetic characterization indicate that the NiO nanocrystals with size below 12.8 nm show very weak ferromagnetic state at room temperature due to the uncompensated spins. Both of the average blocking temperature (Tb) and the irreversible temperature (Tirr) increase with the increase of nanoparticle sizes, while both the remnant magnetization and the coercivity at 300 K increase with the decrease of the particle sizes. Moreover, the disappearance of two-magnon (2M) band and redshift of one-phonon longitudinal (1LO) and two-phonon LO in vibrational properties due to size reduction are observed. Compared to the one with the spherical morphological, it is also found that nano-structured nickel oxides with the branchlike morphology have larger remnant magnetization and the coercivity at 5 K due to their larger surface-to-volume ratio and greater degree of broken symmetry at the surface or the higher proportion of broken bonds.

  8. Electronic and Vibrational Properties of Low-Dimensional Heterogeneous Systems: Materials and Device Perspectives

    NASA Astrophysics Data System (ADS)

    Neupane, Mahesh Raj

    Due to the aggressive miniaturization of memory and logic devices, the current technologies based on silicon have nearly reached their ultimate size limit. One method to maintain the trend in device scaling observed by Moore's law is to create a heterostructure from existing materials and utilize the underlying electronic and optical properties. Another radical approach is the conceptualization of a new device design paradigm. The central objective of this thesis is to use both of these approaches to address issues associated with the aggressive scaling of memory and logic devices such as leakage current, leakage power, and minimizing gate oxide thickness and threshold voltage. In the first part of the dissertation, an atomistic, empirical tight binding method was used to perform a systematic investigation of the effect of physical (shape and size), and material dependent (heterogenity and strain) properties on the device related electronic and optical properties of the Germanium (Ge)/Silicon (Si) nanocrystal (NC) or quantum dot (QD). The device parameters pertaining to Ge-core/Si-shell NC-based floating gate memory and optical devices such as confinement energy, retention lifetimes and optical intensities are captured and analyzed. For both the memory and optical device applications, regardless of the shape and size, the Ge-core is found to play an important role in modifying the confinement energy and carrier dynamics. However, the variation in the thickness of outer Si-shell layer had no or minimal effect on the overall device parameters. In the second part of the dissertation, we present a systematic study of the effect of atomistic heterogeneity on the vibrational properties of quasi-2D systems and recently discovered 2D materials such as graphene, while investigating their applicabilities in future devices applications. At first, we investigate the vibrational properties of an experimentally observed misoriented bilayer graphene (MBG) system, a

  9. DFT studies on the structural and vibrational properties of polyenes.

    PubMed

    Kupka, Teobald; Buczek, Aneta; Broda, Małgorzata A; Stachów, Michał; Tarnowski, Przemysław

    2016-05-01

    Detailed density functional theory (DFT) calculations on the structure and harmonic frequencies of model all-trans and all-cis polyenes were undertaken. For the first time, we report on the convergence of selected B3LYP/6-311++G** and BLYP/6-311++G** calculated structural parameters resulting from a systematic increase in polyene size (chains containing 2 to 14 C = C units). The limiting values of the structural parameters for very long chains were estimated using simple three-parameter empirical formulae. BLYP/6-311++G** calculated ν(C = C) and ν(C-C) frequencies for all-trans and all-cis polyenes containing up to 14 carbon-carbon double bonds were used to estimate these values for very long chains. Correction of raw, unscaled vibrational data was performed by comparing theoretical and experimental wavenumbers for polyenes chains containing 3 to 12 conjugated C = C units with both ends substituted by tert-butyl groups. The corrected ν(C = C) and ν(C-C) wavenumbers for all-trans molecules were used to estimate the presence of 9 - 12 C = C units in all-trans polyene pigment in red coral.

  10. Atomistic simulation of topaz: Structure, defect, and vibrational properties

    NASA Astrophysics Data System (ADS)

    Niu, Ji-Nan; Shen, Shai-Shai; Liu, Zhang-Sheng; Feng, Pei-Zhong; Ou, Xue-Mei; Qiang, Ying-Huai; Zhu, Zhen-Cai

    2015-09-01

    The clay force field (CLAYFF) was supplemented by fluorine potential parameters deriving from experimental structures and used to model various topazes. The calculated cell parameters agree well with the observed structures. The quasi-linear correlation of the b lattice parameter to different F/OH ratios calculated by changing fluorine contents in OH-topaz supports that the F content can be measured by an optical method. Hydrogen bond calculations reveal that the hydrogen bond interaction to H1 is stronger than that to H2, and the more fluorine in the structure, the stronger the hydrogen bond interaction of hydroxyl hydrogen. Defect calculations provide the formation energies of all common defects and can be used to judge the ease of formation of them. The calculated vibrational frequencies are fairly consistent with available experimental results, and the 1080-cm-1 frequency often occurring in natural OH-topaz samples can be attributed to Si-F stretching because of the F substitution to OH and the Al-Si exchange. Project supported by the Natural Science Foundation of Jiangsu Province, China (Grant Nos. BK20140212) and the Fundamental Research Funds for the Central Universities China (Grant Nos. 2012QNA08).

  11. Investigating Vibration Properties of a Planetary Gear Set with a Cracked Tooth in a Planet Gear

    DTIC Science & Technology

    2014-12-23

    Investigating Vibration Properties of a Planetary Gear Set with a Cracked Tooth in a Planet Gear Xihui Liang 1 and Ming J. Zuo 2 1,2...rotation of the carrier. To facilitate fault detection of a planetary gearbox and avoid catastrophic consequences caused by gear failures, it is...properties of a planetary gear set when there is a cracked tooth in a planet gear . Displacement signals of the sun gear and the planet gear , and

  12. Parallel calculations of vibrational properties in complex materials: negative thermal expansion and elastic inhomogeneity

    NASA Astrophysics Data System (ADS)

    Vila, F. D.; Rehr, J. J.

    Effects of thermal vibrations are essential to obtain a more complete understanding of the properties of complex materials. For example, they are important in the analysis and simulation of x-ray absorption spectra (XAS). In previous work we introduced an ab initio approach for a variety of vibrational effects, such as crystallographic and XAS Debye-Waller factors, Debye and Einstein temperatures, and thermal expansion coefficients. This approach uses theoretical dynamical matrices from which the locally-projected vibrational densities of states are obtained using a Lanczos recursion algorithm. In this talk I present recent improvements to our implementation, which permit simulations of more complex materials with up to two orders of magnitude larger simulation cells. The method takes advantage of parallelization in calculations of the dynamical matrix with VASP. To illustrate these capabilities we discuss two problems of considerable interest: negative thermal expansion in ZrW2O8; and local inhomogeneities in the elastic properties of supported metal nanoparticles. Both cases highlight the importance of a local treatment of vibrational properties. Supported by DOE Grant DE-FG02-03ER15476, with computer support from DOE-NERSC.

  13. Ab initio investigation of electronic and vibrational contributions to linear and nonlinear dielectric properties of ice

    SciTech Connect

    Casassa, S.; Baima, J.; Mahmoud, A.; Kirtman, B.

    2014-06-14

    Electronic and vibrational contributions to the static and dynamic (hyper)polarizability tensors of ice XI and model structures of ordinary hexagonal ice have been theoretically investigated. Calculations were carried out by the finite field nuclear relaxation method for periodic systems (FF-NR) recently implemented in the CRYSTAL code, using the coupled-perturbed Kohn-Sham approach (CPKS) for evaluating the required electronic properties. The effect of structure on the static electronic polarizabilities (dielectric constants) and second-hyperpolarizabilities is minimal. On the other hand, the vibrational contributions to the polarizabilities were found to be significant. A reliable evaluation of these (ionic) contributions allows one to discriminate amongst ice phases characterized by different degrees of proton-order, primarily through differences caused by librational motions. Transverse static and dynamic vibrational (hyper)polarizabilities were found by extrapolating calculations for slabs of increasing size, in order to eliminate substantial surface contributions.

  14. Electronic Properties of Si-Hx Vibrational Modes at Si Waveguide Interface.

    PubMed

    Bashouti, Muhammad Y; Yousefi, Peyman; Ristein, Jürgen; Christiansen, Silke H

    2015-10-01

    Attenuated total reflectance (ATR) and X-ray photoelectron spectroscopy in suite with Kelvin probe were conjugated to explore the electronic properties of Si-Hx vibrational modes by developing Si waveguide with large dynamic detection range compared with conventional IR. The Si 2p emission and work-function related to the formation and elimination of Si-Hx bonds at Si surfaces are monitored based on the detection of vibrational mode frequencies. A transition between various Si-Hx bonds and thus related vibrational modes is monitored for which effective momentum transfer could be demonstrated. The combination of the aforementioned methods provides for results that permit a model for the kinetics of hydrogen termination of Si surfaces with time and advanced surface characterizing of hybrid-terminated semiconducting solids.

  15. Structure and vibrational properties of single-wall carbon nanotube bundles under hyprostatic pressure

    NASA Astrophysics Data System (ADS)

    Reich, Stephanie; Thomsen, Christian; Ordejon, Pablo

    2001-03-01

    We investigated experimentally and theoretically the mechanical and vibrational properties of carbon nanotube bundles under high hydrostatic pressure. While Raman spectra excited with blue laser light (2.54 eV) show a uniform shift of the high-energy modes under pressure towards higher frequencies (≈3.8 TPa-1), we find a small splitting of 0.56 TPa-1 when exciting in the red (1.92 eV).(S. Reich, H. Jantoljak, and C. Thomsen, Phys. Rev. B 61), R13 389 (2000); and references therein To investigate this splitting we calculated the relaxed structure of bundles of small nanotubes (d=8 Åunder pressures up to 4 GPa using an LDA pseudopotential structural ab initio method.(D. Sanchez-Portal, P. Ordejón, E. Artacho, and J. M. Soler Int. J. Quant. Chem. 65), 453 (1997). We find that armchair nanotubes show a different strain in axial and circumferential directions. In contrast, zig zag tubes behave uniformly in this respect. We discuss these results in light of the theoretical and experimental pressure dependence of the high energy modes.

  16. Vibrational properties of a Li -- OH complex in ZnO

    NASA Astrophysics Data System (ADS)

    Martin, K. R.; Blaney, P. M.; Shi, G. A.; Stavola, M.; Fowler, W. B.

    2006-03-01

    Considerable interest has developed on the potential use of II-VI oxides as electronic and optical materials. In several cases alkali atoms have been suggested as dopants. We report on the theoretical and experimental investigation of infrared and vibrational properties of a Li-OH complex in ZnO. Earlier infrared experiments[1] revealed a broad OH-like band centered at 3577.3 cm-1 (12K), with full width at half maximum ranging from 0.4 cm-1 (12K) to 41.3 cm-1 (300K) and a corresponding shift in peak position of - 29 cm-1, suggesting a significant coupling of the OH stretch with other modes. We have performed similar experiments on the OD version of this defect and have theoretically investigated[2,3] the coupling of these stretch modes to other modes. The lack of a significant isotope dependence of the resulting parameters suggests that the defect couples to the host rather than the large-amplitude motion of the H or D itself. 1. L. E. Halliburton et al., J. Appl. Phys. 96, 7168 (2004). 2. B. N. J. Persson and R. Ryberg, Phys. Rev. B 32, 3586 (1985). [3] M. Budde et al., Phys. Rev. B 63, 195203 (2001).

  17. Crystal and molecular structure, conformational, vibrational properties and DFT calculations of melaminium bis (hydrogen oxalate)

    NASA Astrophysics Data System (ADS)

    Sangeetha, V.; Govindarajan, M.; Kanagathara, N.; Gunasekaran, S.; Rajakumar, P. R.; Anbalagan, G.

    2014-06-01

    Single crystals of melaminium bis (hydrogen oxalate) (MOX) were grown by slow evaporation method. X-ray powder diffraction analysis indicates that MOX crystallizes in monoclinic system (space group C2/c) and the calculated lattice constants are a = 20.075 ± 0.123 Ǻ, b = 8.477 ± 0.045 Ǻ, c = 6.983 ± 0.015, α = γ 90° and β = 102.6 ± 0.33°. Thermal analysis confirms that MOX is thermally stable up to 250 °C. A detailed interpretation of the FT-IR, FT-Raman and NMR spectra were reported. The equilibrium geometry, bonding features, and harmonic vibrational frequencies have been investigated with the help of PM6, HF and DFT/B3LYP methods. The potential energy curve shows that MOX molecule has two stable structures and the computational results diagnose that Rot I is the most stable conformer. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge-Invariant Atomic Orbital (GIAO) method. Stability of the molecule, arising from hyperconjugative interactions and charge delocalization, has been analyzed using Natural Bond Orbital (NBO) analysis. The electronic properties, such as HOMO and LUMO energies, were calculated by Time-Dependent DFT (TD-DFT) approach. To estimate chemical reactivity of the molecule, the molecular electrostatic potential (MEP) surface map is calculated for the optimized geometry of the molecule.

  18. Effects of ultrasonic vibration on the microstructure and mechanical properties of high alloying TiAl

    NASA Astrophysics Data System (ADS)

    Ruirun, Chen; Deshuang, Zheng; Tengfei, Ma; Hongsheng, Ding; Yanqing, Su; Jingjie, Guo; Hengzhi, Fu

    2017-01-01

    To modify the microstructure and enhance performances, the ultrasonic vibration is applied in the mould casting of TiAl alloy. The effects and mechanism of ultrasonic vibration on the solidifying microstructure and mechanical properties are investigated and the model for predicting lamellar colony size is established. After ultrasonic vibration, the coarse microstructure is well modified and lamellar colony is refined from 534 μm to 56 μm. Most of precipitated phases are dissolved into the lamellar colony leading to a homogenous element distribution. The phase ratio of α2-Ti3Al and γ-TiAl is increased, and the chemical composition is promoted to more close to equilibrium level by weakening the influence of β-alloying elements. The microhardness and yield strength are gradually improved by 23.72% and 181.88% due to the fine grain strengthening, while the compressive strength is enhanced by 24.47% through solution strengthening. The critical ultrasonic intensity (Ib) for TiAl alloy is estimated at 220 W cm‑2 and the model for average lamellar colony size is established as . The ultrasonic refinement efficiency exponentially increases as the ultrasonic vibration time with a theoretic limit maximum value of Elim = 88% and the dominating refinement mechanism by ultrasonic vibration is the cavitation-enhanced nucleation rather than cavitation-induced dendrite fragmentation.

  19. Effects of ultrasonic vibration on the microstructure and mechanical properties of high alloying TiAl

    PubMed Central

    Ruirun, Chen; Deshuang, Zheng; Tengfei, Ma; Hongsheng, Ding; Yanqing, Su; Jingjie, Guo; Hengzhi, Fu

    2017-01-01

    To modify the microstructure and enhance performances, the ultrasonic vibration is applied in the mould casting of TiAl alloy. The effects and mechanism of ultrasonic vibration on the solidifying microstructure and mechanical properties are investigated and the model for predicting lamellar colony size is established. After ultrasonic vibration, the coarse microstructure is well modified and lamellar colony is refined from 534 μm to 56 μm. Most of precipitated phases are dissolved into the lamellar colony leading to a homogenous element distribution. The phase ratio of α2-Ti3Al and γ-TiAl is increased, and the chemical composition is promoted to more close to equilibrium level by weakening the influence of β-alloying elements. The microhardness and yield strength are gradually improved by 23.72% and 181.88% due to the fine grain strengthening, while the compressive strength is enhanced by 24.47% through solution strengthening. The critical ultrasonic intensity (Ib) for TiAl alloy is estimated at 220 W cm−2 and the model for average lamellar colony size is established as . The ultrasonic refinement efficiency exponentially increases as the ultrasonic vibration time with a theoretic limit maximum value of Elim = 88% and the dominating refinement mechanism by ultrasonic vibration is the cavitation-enhanced nucleation rather than cavitation-induced dendrite fragmentation. PMID:28117451

  20. SMA actuators for vibration control and experimental determination of model parameters dependent on ambient airflow velocity

    NASA Astrophysics Data System (ADS)

    Suzuki, Y.

    2016-05-01

    This article demonstrates the practical applicability of a method of modelling shape memory alloys (SMAs) as actuators. For this study, a pair of SMA wires was installed in an antagonistic manner to form an actuator, and a linear differential equation that describes the behaviour of the actuator’s generated force relative to its input voltage was derived for the limited range below the austenite onset temperature. In this range, hysteresis need not be considered, and the proposed SMA actuator can therefore be practically applied in linear control systems, which is significant because large deformations accompanied by hysteresis do not necessarily occur in most vibration control cases. When specific values of the parameters used in the differential equation were identified experimentally, it became clear that one of the parameters was dependent on ambient airflow velocity. The values of this dependent parameter were obtained using an additional SMA wire as a sensor. In these experiments, while the airflow distribution around the SMA wires was varied by changing the rotational speed of the fans in the wind tunnels, an input voltage was conveyed to the SMA actuator circuit, and the generated force was measured. In this way, the parameter dependent on airflow velocity was estimated in real time, and it was validated that the calculated force was consistent with the measured one.

  1. First-principles investigation on vibrational, anisotropic elastic and thermodynamic properties for L12 structure of Al3Er and Al3Yb under high pressure

    NASA Astrophysics Data System (ADS)

    Zhang, Xudong; Jiang, Wei

    2016-02-01

    To better clarify the physical properties for Al3RE precipitates, first-principles calculations are performed to investigate the vibrational, anisotropic elastic and thermodynamic properties of Al3Er and Al3Yb. The calculated results agree well with available experimental and theoretical ones. The vibrational properties indicate that Al3Er and Al3Yb will keep their dynamical stabilities with L12 structure up to 100 GPa. The elastic constants are satisfied with mechanical stability criteria up to the external pressure of 100 GPa. The mechanical anisotropy is predicted by anisotropic constants AG, AU, AZ and 3D curved surface of Young's modulus. The calculated results show that both Al3Er and Al3Yb are isotropic at zero pressure and obviously anisotropic under high pressure. Further, we systematically investigate the thermodynamic properties and provide the relationships between thermal parameters and pressure. Finally, the pressure-dependent behaviours of density of states, Mulliken charge and bond length are discussed.

  2. Solvent dependent photophysical properties of dimethoxy curcumin

    NASA Astrophysics Data System (ADS)

    Barik, Atanu; Indira Priyadarsini, K.

    2013-03-01

    Dimethoxy curcumin (DMC) is a methylated derivative of curcumin. In order to know the effect of ring substitution on photophysical properties of curcumin, steady state absorption and fluorescence spectra of DMC were recorded in organic solvents with different polarity and compared with those of curcumin. The absorption and fluorescence spectra of DMC, like curcumin, are strongly dependent on solvent polarity and the maxima of DMC showed red shift with increase in solvent polarity function (Δf), but the above effect is prominently observed in case of fluorescence maxima. From the dependence of Stokes' shift on solvent polarity function the difference between the excited state and ground state dipole moment was estimated as 4.9 D. Fluorescence quantum yield (ϕf) and fluorescence lifetime (τf) of DMC were also measured in different solvents at room temperature. The results indicated that with increasing solvent polarity, ϕf increased linearly, which has been accounted for the decrease in non-radiative rate by intersystem crossing (ISC) processes.

  3. Distinct frequency dependent effects of whole-body vibration on non-fractured bone and fracture healing in mice.

    PubMed

    Wehrle, Esther; Wehner, Tim; Heilmann, Aline; Bindl, Ronny; Claes, Lutz; Jakob, Franz; Amling, Michael; Ignatius, Anita

    2014-08-01

    Low-magnitude high-frequency vibration (LMHFV) provokes anabolic effects in non-fractured bone; however, in fracture healing, inconsistent results were reported and optimum vibration conditions remain unidentified. Here, we investigated frequency dependent effects of LMHFV on fracture healing. Twelve-week-old, female C57BL/6 mice received a femur osteotomy stabilized using an external fixator. The mice received whole-body vibrations (20 min/day) with 0.3g peak-to-peak acceleration and a frequency of either 35 or 45 Hz. After 10 and 21 days, the osteotomized femurs and intact bones (contra-lateral femurs, lumbar spine) were evaluated using bending-testing, µ-computed tomography, and histomorphometry. In non-fractured trabecular bone, vibration with 35 Hz significantly increased the relative amount of bone (+28%) and the trabecular number (+29%), whereas cortical bone was not influenced. LMHFV with 45 Hz failed to provoke anabolic effects in trabecular or cortical bone. Fracture healing was not significantly influenced by whole-body vibration with 35 Hz, whereas 45 Hz significantly reduced bone formation (-64%) and flexural rigidity (-34%) of the callus. Although the exact mechanisms remain open, our results suggest that small vibration setting changes could considerably influence LMHFV effects on bone formation in remodeling and repair, and even disrupt fracture healing, implicating caution when treating patients with impaired fracture healing.

  4. Inverse characterisation of frequency-dependent properties of adhesives

    NASA Astrophysics Data System (ADS)

    Rouleau, Lucie; Deü, Jean-François; Legay, Antoine

    2016-09-01

    Traditional damping treatments are usually applied to the vibrating structure by means of adhesive layers. Environmental parameters, such as frequencies of excitation, may influence the behaviour of the bonding layer and modify the damping efficiency of the treatment. Therefore it is desired to take into account the viscoelastic behaviour of the adhesive layer in the finite element model. The goal of this work is to present a procedure to characterise and model the adhesive layer. To that purpose, an experimental-numerical method for inverse characterisation of the frequency dependent properties of the adhesive layer is applied. The proposed inverse approach is based on a four-parameter fractional derivative model whose parameters are identified by minimising the difference between the simulated and the measured dynamic response of a multi-layered structure assembled by bonding. In the finite element model used for the optimisation, the adhesive layer is modelled by interface finite elements. The influence of the adhesive layer on the efficiency of a damping treatment is evidenced by performing dynamic testing on a sandwich structure with a viscoelastic core, assembled by bonding. The proposed approach is applied to the characterisation of a pressure-sensitive adhesive.

  5. First-principles study of structural, electronic, vibrational, dielectric and elastic properties of tetragonal Ba2YTaO6

    NASA Astrophysics Data System (ADS)

    Ganeshraj, C.; Santhosh, P. N.

    2014-10-01

    We report first-principles study of structural, electronic, vibrational, dielectric, and elastic properties of Ba2YTaO6, a pinning material in high temperature superconductors (HTS), by using density functional theory. By using different exchange-correlation potentials, the accuracy of the calculated lattice constants of Ba2YTaO6 has been achieved with GGA-RPBE, since many important physical quantities crucially depend on change in volume. We have calculated the electronic band structure dispersion, total and partial density of states to study the band gap origin and found that Ba2YTaO6 is an insulator with a direct band gap of 3.50 eV. From Mulliken population and charge density studies, we conclude that Ba2YTaO6 have a mixed ionic-covalent character. Moreover, the vibrational properties, born effective charges, and the dielectric permittivity tensor have been calculated using linear response method. Vibrational spectrum determined through our calculations agrees well with the observed Raman spectrum, and allows assignment of symmetry labels to modes. We perform a detailed analysis of the contribution of the various infrared-active modes to the static dielectric constant to explain its anisotropy, while electronic dielectric tensor of Ba2YTaO6 is nearly isotropic, and found that static dielectric constant is in good agreement with experimental value. The six independent elastic constants were calculated and found that tetragonal Ba2YTaO6 is mechanically stable. Other elastic properties, including bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and elastic anisotropy ratios are also investigated and found that Poisson's ratio and Young's modulus of Ba2YTaO6 are similar to that of other pinning materials in HTS.

  6. First-principles study of structural, electronic, vibrational, dielectric and elastic properties of tetragonal Ba₂YTaO₆

    SciTech Connect

    Ganeshraj, C.; Santhosh, P. N.

    2014-10-14

    We report first-principles study of structural, electronic, vibrational, dielectric, and elastic properties of Ba₂YTaO₆, a pinning material in high temperature superconductors (HTS), by using density functional theory. By using different exchange-correlation potentials, the accuracy of the calculated lattice constants of Ba₂YTaO₆ has been achieved with GGA-RPBE, since many important physical quantities crucially depend on change in volume. We have calculated the electronic band structure dispersion, total and partial density of states to study the band gap origin and found that Ba₂YTaO₆ is an insulator with a direct band gap of 3.50 eV. From Mulliken population and charge density studies, we conclude that Ba₂YTaO₆ have a mixed ionic-covalent character. Moreover, the vibrational properties, born effective charges, and the dielectric permittivity tensor have been calculated using linear response method. Vibrational spectrum determined through our calculations agrees well with the observed Raman spectrum, and allows assignment of symmetry labels to modes. We perform a detailed analysis of the contribution of the various infrared-active modes to the static dielectric constant to explain its anisotropy, while electronic dielectric tensor of Ba₂YTaO₆ is nearly isotropic, and found that static dielectric constant is in good agreement with experimental value. The six independent elastic constants were calculated and found that tetragonal Ba₂YTaO₆ is mechanically stable. Other elastic properties, including bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and elastic anisotropy ratios are also investigated and found that Poisson's ratio and Young's modulus of Ba₂YTaO₆ are similar to that of other pinning materials in HTS.

  7. Vibronic coupling in the superoxide anion: The vibrational dependence of the photoelectron angular distribution

    NASA Astrophysics Data System (ADS)

    Van Duzor, Matthew; Mbaiwa, Foster; Wei, Jie; Singh, Tulsi; Mabbs, Richard; Sanov, Andrei; Cavanagh, Steven J.; Gibson, Stephen T.; Lewis, Brenton R.; Gascooke, Jason R.

    2010-11-01

    We present a comprehensive photoelectron imaging study of the O2(X Σg-3,v '=0-6)←O2-(X Π2g,v ″=0) and O2(aΔ1g,v '=0-4)←O2-(X Π2g,v ″=0) photodetachment bands at wavelengths between 900 and 455 nm, examining the effect of vibronic coupling on the photoelectron angular distribution (PAD). This work extends the v'=1-4 data for detachment into the ground electronic state, presented in a recent communication [R. Mabbs, F. Mbaiwa, J. Wei, M. Van Duzor, S. T. Gibson, S. J. Cavanagh, and B. R. Lewis, Phys. Rev. A 82, 011401-R (2010)]. Measured vibronic intensities are compared to Franck-Condon predictions and used as supporting evidence of vibronic coupling. The results are analyzed within the context of the one-electron, zero core contribution (ZCC) model [R. M. Stehman and S. B. Woo, Phys. Rev. A 23, 2866 (1981)]. For both bands, the photoelectron anisotropy parameter variation with electron kinetic energy, β(E ), displays the characteristics of photodetachment from a d-like orbital, consistent with the πg∗ 2p highest occupied molecular orbital of O2-. However, differences exist between the β(E ) trends for detachment into different vibrational levels of the X Σg-3 and a Δ1g electronic states of O2. The ZCC model invokes vibrational channel specific "detachment orbitals" and attributes this behavior to coupling of the electronic and nuclear motion in the parent anion. The spatial extent of the model detachment orbital is dependent on the final state of O2: the higher the neutral vibrational excitation, the larger the electron binding energy. Although vibronic coupling is ignored in most theoretical treatments of PADs in the direct photodetachment of molecular anions, the present findings clearly show that it can be important. These results represent a benchmark data set for a relatively simple system, upon which to base rigorous tests of more sophisticated models.

  8. Vibrational dependence of the anisotropic intermolecular potential of Ar-HF

    NASA Astrophysics Data System (ADS)

    Hutson, Jeremy M.

    1992-05-01

    A new intermolecular potential for Ar-HF is obtained by fitting to results from high-resolution microwave, far-infrared, and infrared spectroscopy. The new potential, designated H6(4,3,2), is a function of the diatom mass-reduced vibrational quantum number η=(v+ (1)/(2) )/(μHX)1/2 as well as the intermolecular distance R and angle θ, and has 22 adjustable parameters. It reproduces all the available spectroscopic data for levels of Ar-HF correlating with HF, v=0, 1, and 2, and DF, v=0 and 1. The H6(4,3,2) potential is qualitatively similar to previous potentials, with a linear Ar-H-F equilibrium geometry and a secondary minimum at the linear Ar-F-H geometry. Compared to the potential of Nesbitt et al. [J. Chem. Phys. 90, 4855 (1989)], obtained from spectra of Ar-HF (v=1), the H6(4,3,2) potential is rather deeper near the equilibrium geometry (Ar-H-F), but shallower around the secondary minimum (Ar-F-H). The absolute well depth increases by 19 cm-1 between HF v=0 and v=1. The vibrationally averaged induction energy is calculated to be substantially (8.1 cm-1 ) greater for v=1 than for v=0, and is responsible for most of the observed red shift in the complex. Predictions of additional spectroscopic properties that would test the new potential are given, including far-infrared and overtone spectra of Ar-DF and dipole moments of excited states of Ar-HF and Ar-DF.

  9. High pressure structural, elastic and vibrational properties of green energetic oxidizer ammonium dinitramide

    NASA Astrophysics Data System (ADS)

    Yedukondalu, N.; Ghule, Vikas D.; Vaitheeswaran, G.

    2016-08-01

    Ammonium DiNitramide (ADN) is one of the most promising green energetic oxidizers for future rocket propellant formulations. In the present work, we report a detailed theoretical study on structural, elastic, and vibrational properties of the emerging oxidizer under hydrostatic compression using various dispersion correction methods to capture weak intermolecular (van der Waals and hydrogen bonding) interactions. The calculated ground state lattice parameters, axial compressibilities, and equation of state are in good accord with the available experimental results. Strength of intermolecular interactions has been correlated using the calculated compressibility curves and elastic moduli. Apart from this, we also observe discontinuities in the structural parameters and elastic constants as a function of pressure. Pictorial representation and quantification of intermolecular interactions are described by the 3D Hirshfeld surfaces and 2D finger print maps. In addition, the computed infra-red (IR) spectra at ambient pressure reveal that ADN is found to have more hygroscopic nature over Ammonium Perchlorate (AP) due to the presence of strong hydrogen bonding. Pressure dependent IR spectra show blue- and red-shift of bending and stretching frequencies which leads to weakening and strengthening of the hydrogen bonding below and above 5 GPa, respectively. The abrupt changes in the calculated structural, mechanical, and IR spectra suggest that ADN might undergo a first order structural transformation to a high pressure phase around 5-6 GPa. From the predicted detonation properties, ADN is found to have high and low performance characteristics (DCJ = 8.09 km/s and PCJ = 25.54 GPa) when compared with ammonium based energetic oxidizers (DCJ = 6.50 km/s and PCJ = 17.64 GPa for AP, DCJ = 7.28 km/s and PCJ = 18.71 GPa for ammonium nitrate) and well-known secondary explosives for which DCJ = ˜8-10 km/s and PCJ = ˜30-50 GPa, respectively.

  10. The Elastic and Vibrational Properties of Co to 120 GPa

    SciTech Connect

    Crowhurst, J; Goncharov, A F; Zaug, J M

    2003-11-21

    Impulsive stimulated light scattering and Raman spectroscopy measurements have been made on hcp cobalt to a static pressure of 120 GPa. This is the highest static pressure to date at which acoustic velocities have been directly measured. We find that at pressures above 60 GPa the shear elastic modulus and the Raman frequency of the E{sub 2g} transverse optical phonon exhibit a departure from a linear dependence on density. We relate this behavior to a collapse of the magnetic moment under pressure that has been predicted theoretically, but until now not observed experimentally.

  11. Vibrational properties of disordered solids. Far infrared studies: Performance report

    NASA Astrophysics Data System (ADS)

    Dutta, J. M.

    Presented are results obtained to date and additional results expected by the termination date. A two-beam interferometer was used for the measurements of dielectric properties of various materials which includes the low-loss, birefringent crystal quartz and sapphire, several ceramics, plastics, glasses and semiconductors. Low absorption values for mono-crystalline quartz and sapphire provide a baseline with which to compare results for analogous materials which contain substantial amounts of disorder, that is, fused silica and alumina. The latter materials have losses which have several times that of the monocrystalline samples. Mechanisms which gives rise to such enhanced absorption in materials containing disorder are still largely unidentified. The effect of impurities upon the absorption is also evident. Water-free fused silica (Spectrosil-WF) has less than one-half the absorption loss of a common fused silica. The results obtained for the dielectric properties of Al2O3 materials indicate that single-crystal sapphire has the lowest loss tangent. The best ceramic alumina samples had losses of approximately a factor of 2 larger when compared to sapphire.

  12. Force distribution affects vibrational properties in hard-sphere glasses.

    PubMed

    DeGiuli, Eric; Lerner, Edan; Brito, Carolina; Wyart, Matthieu

    2014-12-02

    We theoretically and numerically study the elastic properties of hard-sphere glasses and provide a real-space description of their mechanical stability. In contrast to repulsive particles at zero temperature, we argue that the presence of certain pairs of particles interacting with a small force f soften elastic properties. This softening affects the exponents characterizing elasticity at high pressure, leading to experimentally testable predictions. Denoting P(f) ~ f(θ(e)), the force distribution of such pairs and ϕ(c) the packing fraction at which pressure diverges, we predict that (i) the density of states has a low-frequency peak at a scale ω*, rising up to it as D(ω) ~ ω(2+a), and decaying above ω* as D(ω) ~ ω(-a) where a = (1 - θ(e))/(3 + θ(e)) and ω is the frequency, (ii) shear modulus and mean-squared displacement are inversely proportional with ⟨δR²⟩ ~ 1/μ ~ (ϕ(c) - ϕ)(κ), where κ = 2 - 2/(3 + θ(e)), and (iii) continuum elasticity breaks down on a scale ℓ(c) ~ 1/√(δz) ~ (ϕ(c) - ϕ)(-b), where b = (1 + θ(e))/(6 + 2θ(e)) and δz = z - 2d, where z is the coordination and d the spatial dimension. We numerically test (i) and provide data supporting that θ(e) ≈ 0.41 in our bidisperse system, independently of system preparation in two and three dimensions, leading to κ ≈ 1.41, a ≈ 0.17, and b ≈ 0.21. Our results for the mean-square displacement are consistent with a recent exact replica computation for d = ∞, whereas some observations differ, as rationalized by the present approach.

  13. Temperature-Dependent Electrical and Micromechanical Properties of Lanthanum Titanate with Additions of Yttria

    NASA Technical Reports Server (NTRS)

    Goldsby, Jon C.

    2010-01-01

    Temperature-dependent elastic properties were determined by establishing continuous flexural vibrations in the material at its lowest resonance frequency of 31tHz. The imaginary part of the complex impedance plotted as a function of frequency and temperature reveals a thermally activated peak, which decreases in magnitude as the temperature increases. Additions of yttria do not degrade the electromechanical in particularly the elastic and anelastic properties of lanthanum titanate. Y2O3/La2Ti2O7 exhibits extremely low internal friction and hence may be more mechanical fatigue-resistant at low strains.

  14. Temporal features of human tendon vibration illusions.

    PubMed

    Fuentes, Christina T; Gomi, Hiroaki; Haggard, Patrick

    2012-12-01

    Muscle spindles provide information about the position and movement of our bodies. One method for investigating spindle signals is tendon vibration. Vibration of flexor tendons can produce illusions of extension, and vibration of extensor tendons can produce illusions of flexion. Here we estimate the temporal resolution and persistence of these illusions. In Experiments 1 and 2, sequences of alternating vibration of wrist flexor and extensor tendons produced position illusions that varied with alternation period. When vibrations alternated at 1 Hz or slower, perceived position at the end of the sequence depended on the last vibration. When vibrations alternated every 0.3 s, perceived position was independent of the last vibration. Experiment 2 verified and extended these results using more trials and concurrent electromyographic recording. Although tendon vibrations sometimes induce reflexive muscle activity, we found no evidence that such activity contributed to these effects. Experiment 3 investigated how long position sense is retained when not updated by current information from spindles. Our first experiments suggested that vibrating antagonistic tendons simultaneously could produce conflicting inputs, leaving position sense reliant on memory of position prior to vibration onset. We compared variability in position sense after different durations of such double vibration. After 12 s of double vibration, variability across trials exceeded levels predicted from vibrations of flexor or extensor tendons alone. This suggests that position sense memory had decayed too much to substitute for the current conflicting sensory information. Together, our results provide novel, quantitative insight into the temporal properties of tendon vibration illusions.

  15. Laboratory experiment of liquefaction under vertical vibration: parameter dependence of the resulting instabilities

    NASA Astrophysics Data System (ADS)

    Yasuda, N.; Sumita, I.

    2013-12-01

    Liquefaction is a phenomenon in which the inter-particle contact of a liquid-saturated granular matter is loosened by vibration and as a result, the bulk behaves like a fluid. Vibration resulting from earthquakes as well as impact can cause liquefaction which can manifest in the form of sand boils and mud volcanoes. Other possible consequences of liquefaction are flame structures in sedimentary rocks and peculiar topographic features on Mars. Liquefaction can also occur in a more viscous fluid, such as a magma chamber which may even result in volcanic eruption. Here we conduct an experimental study of liquefaction under a vertical vibration to understand the elementary process of liquefaction and fluid transport. We aim to explore the variety of phenomena which may occur, and to better constrain the conditions which cause these results. An experimental cell (cross section 22.0 mm x 99.4 mm, height 107.6 mm) is filled with glass beads and a liquid (water or glycerin-solution). The lower 33.7 mm is a two-layered granular medium; the upper and lower layers consist of packed beads with a size of 0.05 and 0.2 mm, respectively, such that the upper layer becomes a low-permeability layer. The cell is placed on a vertical shaker which vibrates sinusoidally with an acceleration of 2.0-42.2 m/s^2 and a frequency of 10-50 Hz. Here we describe the results for a water-saturated case. From a series of experiments, we find that as we increase the acceleration, there are 4 regimes of pore water discharge styles; No-change, Percolation, Transitional and Flame (i.e., Rayleigh-Taylor type instability). Under a small acceleration, there is no apparent change in the thickness of the granular medium and the two-layer boundary (No-change). As we increase the acceleration, the two-layered granular medium compacts by expelling the pore-water. First there is no apparent change in the form of the two-layer boundary (Percolation), but for larger accelerations, an instability appears

  16. Time-resolved infrared absorption studies of the solvent-dependent vibrational relaxation dynamics of chlorine dioxide

    NASA Astrophysics Data System (ADS)

    Bolinger, Joshua C.; Bixby, Teresa J.; Reid, Philip J.

    2005-08-01

    We report a series of time-resolved infrared absorption studies on chlorine dioxide (OClO) dissolved in H2O, D2O, and acetonitrile. Following the photoexcitation at 401 nm, the evolution in optical density for frequencies corresponding to asymmetric stretch of OClO is measured with a time resolution of 120±50fs. The experimentally determined optical-density evolution is compared with theoretical models of OClO vibrational relaxation derived from collisional models as well as classical molecular-dynamics (MD) studies. The vibrational relaxation rates in D2O are reduced by a factor of 3 relative to H2O consistent with the predictions of MD. This difference reflects modification of the frequency-dependent solvent-solute coupling accompanying isotopic substitution of the solvent. Also, the geminate-recombination quantum yield for the primary photofragments resulting in the reformation of ground-state OClO is reduced in D2O relative to H2O. It is proposed that this reduction reflects enhancement of the dissociation rate accompanying vibrational excitation along the asymmetric-stretch coordinate. In contrast to H2O and D2O, the vibrational-relaxation dynamics in acetonitrile are not well described by the theoretical models. Reproduction of the optical-density evolution in acetonitrile requires significant modification of the frequency-dependent solvent-solute coupling derived from MD. It is proposed that this modification reflects vibrational-energy transfer from the asymmetric stretch of OClO to the methyl rock of acetonitrile. In total, the results presented here provide a detailed description of the solvent-dependent geminate-recombination and vibrational-relaxation dynamics of OClO in solution.

  17. Time-resolved infrared absorption studies of the solvent-dependent vibrational relaxation dynamics of chlorine dioxide

    SciTech Connect

    Bolinger, Joshua C.; Bixby, Teresa J.; Reid, Philip J.

    2005-08-22

    We report a series of time-resolved infrared absorption studies on chlorine dioxide (OClO) dissolved in H{sub 2}O, D{sub 2}O, and acetonitrile. Following the photoexcitation at 401 nm, the evolution in optical density for frequencies corresponding to asymmetric stretch of OClO is measured with a time resolution of 120{+-}50 fs. The experimentally determined optical-density evolution is compared with theoretical models of OClO vibrational relaxation derived from collisional models as well as classical molecular-dynamics (MD) studies. The vibrational relaxation rates in D{sub 2}O are reduced by a factor of 3 relative to H{sub 2}O consistent with the predictions of MD. This difference reflects modification of the frequency-dependent solvent-solute coupling accompanying isotopic substitution of the solvent. Also, the geminate-recombination quantum yield for the primary photofragments resulting in the reformation of ground-state OClO is reduced in D{sub 2}O relative to H{sub 2}O. It is proposed that this reduction reflects enhancement of the dissociation rate accompanying vibrational excitation along the asymmetric-stretch coordinate. In contrast to H{sub 2}O and D{sub 2}O, the vibrational-relaxation dynamics in acetonitrile are not well described by the theoretical models. Reproduction of the optical-density evolution in acetonitrile requires significant modification of the frequency-dependent solvent-solute coupling derived from MD. It is proposed that this modification reflects vibrational-energy transfer from the asymmetric stretch of OClO to the methyl rock of acetonitrile. In total, the results presented here provide a detailed description of the solvent-dependent geminate-recombination and vibrational-relaxation dynamics of OClO in solution.

  18. Layer number dependent optical properties of multilayer hexagonal BN epilayers

    NASA Astrophysics Data System (ADS)

    Du, X. Z.; Uddin, M. R.; Li, J.; Lin, J. Y.; Jiang, H. X.

    2017-02-01

    Deep ultraviolet photoluminescence emission spectroscopy has been employed to probe the layer number dependent near band-edge transitions above 5 eV in multilayer hexagonal boron nitride (h-BN) epilayers grown by metal-organic chemical vapor deposition. Two emission lines near 5.30 and 5.47 eV were resolved at 10 K. These two emission lines share similar spectroscopic features, and their energy peak separation is nearly independent of the number of layers. The observed energy separation of ˜172 meV coincides well with the in-plane phonon vibration mode, E2g, having an energy of 1370 cm-1 (˜172 meV). The results suggested that the emission line at ˜5.30 eV and ˜5.47 eV are a donor-acceptor-pair transition and its one E2g phonon replica, respectively. When the number of layers decreases from 100 to 8, the emission peak positions (Ep) of both emission lines blueshifted monotonically, indicating the dimensionality effects on the optical properties of h-BN. The layer number dependence of Ep can be described by an empirical formula, which accounts for the variations of the energy bandgap and activation energies of impurities with the number of layers. The results revealed that the impurity activation energies and the carrier-phonon coupling strength increase as the dimensionality of h-BN scales from thick layer to monolayer, suggesting that it is more difficult to achieve conductivity control through doping in monolayer or few-layer h-BN than in thick h-BN.

  19. Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin.

    PubMed

    Bovi, Daniele; Mezzetti, Alberto; Vuilleumier, Rodolphe; Gaigeot, Marie-Pierre; Chazallon, Bertrand; Spezia, Riccardo; Guidoni, Leonardo

    2011-12-21

    Carotenoids are employed in light-harvesting complexes of dinoflagellates with the two-fold aim to extend the spectral range of the antenna and to protect it from radiation damage. We have studied the effect of the environment on the vibrational properties of the carotenoid peridinin in different solvents by means of vibrational spectroscopies and QM/MM molecular dynamics simulations. Three prototypical solvents were considered: cyclohexane (an apolar/aprotic solvent), deuterated acetonitrile (a polar/aprotic solvent) and methanol (a polar/protic solvent). Thanks to effective normal mode analysis, we were able to assign the experimental Raman and IR bands and to clarify the effect of the solvent on band shifts. In the 1500-1650 cm(-1) region, seven vibrational modes of the polyene chain were identified and assigned to specific molecular vibrations. In the 1700-1800 cm(-1) region a strong progressive down-shift of the lactonic carbonyl frequency is observed passing from cyclohexane to methanol solutions. This has been rationalized here in terms of solvent polarity and solute-solvent hydrogen bond interactions. On the basis of our data we propose a classification of non-equivalent peridinins in the Peridinin-Chlorophyll-Proteins, light-harvesting complexes of dinoflagellates.

  20. Structural stability, vibrational, and bonding properties of potassium 1, 1'-dinitroamino-5, 5'-bistetrazolate: An emerging green primary explosive

    NASA Astrophysics Data System (ADS)

    Yedukondalu, N.; Vaitheeswaran, G.

    2015-08-01

    Potassium 1,1'-dinitroamino-5,5'-bistetrazolate (K2DNABT) is a nitrogen rich (50.3% by weight, K2C2N12O4) green primary explosive with high performance characteristics, namely, velocity of detonation (D = 8.33 km/s), detonation pressure (P = 31.7 GPa), and fast initiating power to replace existing toxic primaries. In the present work, we report density functional theory (DFT) calculations on structural, equation of state, vibrational spectra, electronic structure, and absorption spectra of K2DNABT. We have discussed the influence of weak dispersive interactions on structural and vibrational properties through the DFT-D2 method. We find anisotropic compressibility behavior (bdependent structural properties. The predicted equilibrium bulk modulus reveals that K2DNABT is softer than toxic lead azide and harder than the most sensitive cyanuric triazide. A complete assignment of all the vibrational modes has been made and compared with the available experimental results. The calculated zone center IR and Raman frequencies show a blue-shift which leads to a hardening of the lattice upon compression. In addition, we have also calculated the electronic structure and absorption spectra using recently developed Tran Blaha-modified Becke Johnson potential. It is found that K2DNABT is a direct band gap insulator with a band gap of 3.87 eV and the top of the valence band is mainly dominated by 2p-states of oxygen and nitrogen atoms. K2DNABT exhibits mixed ionic (between potassium and tetrazolate ions) and covalent character within tetrazolate molecule. The presence of ionic bonding suggests that the investigated compound is relatively stable and insensitive than covalent primaries. From the calculated absorption spectra, the material is found to decompose under ultra-violet light irradiation.

  1. Application of a time-dependent Hartree approach on several surfaces to the vibrational predissociation of Ne2I2

    NASA Astrophysics Data System (ADS)

    Carmona-Novillo, E.; Campos-Martínez, J.; Hernández, M. I.; Roncero, O.; Villarreal, P.; Delgado Barrio, G.

    In this work we explore the application of a time-dependent Hartree (TDH) scheme to study the vibrational predissociation of Ne2I2 van der Waals clusters. The present approach is based on equations of motion extracted from the usual variational principle where the Hamiltonian has been previously represented in a set of diatomic vibrational states. The procedure leads to a set of coupled equations for the different modes on each diabatic state with, however, explicit separation between those modes. The application on a problem that inherently requires long-time propagation is shown to be successful. Calculated lifetimes compare well with previous calculations as well as with available experimental data. A more detailed mechanism, as the breath of the angular mode on the different vibrational channels, is better described.

  2. Moisture dependent physical properties of lathyrus.

    PubMed

    Kenghe, Rajendra Narayan; Nimkar, Prabhakar Manohar; Shirkole, Shivanand Shankarrao

    2013-10-01

    The moisture dependent physical properties of different lathyrus varieties namely NLK-40, Pratik and Ratan were studied at moisture content of 7.33 to 30.29, 6.75 to 29.95 and 7.90 to 30.90% (d.b.), respectively. The grain size, thousand grain weight, angle of repose, grain volume and surface area were found increased linearly. The grain size was found increased from 4.43 to 4.70, 4.96 to 5.32 and 5.08 to 5.49 mm. Thousand grain weight was found increased from 64.6 to 103.5, 69.1 to 105.3 and 85.3 to 125.6 g. The angle repose was increased from 28.3 to 35.4, 29.5 to 35.8 and 26.9 to 33.5°. The grain volume was increased from 9.13 to 10.38,11.73 to 13.24 and 12.22 to 14.15 mm(3) whereas, surface area increased from 54.78 to 62.29, 70.38 to 79.45 and 73.31 to 84.88 mm(2),respectively with the corresponding increase in moisture content, for NLK-40, Pratik and Ratan. The sphericity and porosity increased initially and then found decreased with increase in further moisture content. The bulk density values decreased linearly from 827.5 to 697.2, 851.3 to 726.3 and 856.0 to 727.4 kg/m(3). The true density values were found decreased from 1288.3 to 1074.3, 1324.0 to 1118.4 and 1277.7 to 1102.5 kg/m(3), respectively for these varieties with the corresponding increase in moisture content.

  3. Magnitude-dependence of equivalent comfort contours for fore-and-aft, lateral, and vertical vibration at the foot for seated persons

    NASA Astrophysics Data System (ADS)

    Morioka, Miyuki; Griffin, Michael J.

    2010-07-01

    Vibration at the feet can contribute to discomfort in many forms of transport and in some buildings. Knowledge of the frequency-dependence of discomfort caused by foot vibration, and how this varies with vibration magnitude, will assist the prediction of discomfort caused by vibration. With groups of 12 seated subjects, this experimental study determined absolute thresholds for the perception of foot vibration and quantified the discomfort caused by vibration at the foot. The study investigated a wide range of magnitudes (from the threshold of perception to levels associated with severe discomfort) over a wide range of frequencies (from 8 to 315 Hz in one-third octave steps) in each of the three orthogonal translational axes (fore-and-aft, lateral, and vertical). The effects of gender and shoes on absolute thresholds for the perception of vertical vibration at the foot were also investigated. Within each of the three axes, the vibration acceleration corresponding to the absolute thresholds for the perception of vibration, and also all contours showing conditions producing equivalent discomfort, were highly frequency-dependent at frequencies greater than about 40 Hz. The acceleration threshold contours were U-shaped at frequencies greater than 80 Hz in all three axes of excitation, suggesting the involvement of the Pacinian channel in vibration perception. At supra-threshold levels, the frequency-dependence of the equivalent comfort contours in each of the three axes was highly dependent on vibration magnitude. With increasing vibration magnitude, the conditions causing similar discomfort across the frequency range approximated towards constant velocity. Thresholds were not greatly affected by wearing shoes or subject gender. The derived frequency weightings imply that no single linear frequency weighting can provide accurate predictions of discomfort caused by a wide range of magnitudes of foot vibration.

  4. Operational Safety Assessment of Turbo Generators with Wavelet Rényi Entropy from Sensor-Dependent Vibration Signals

    PubMed Central

    Zhang, Xiaoli; Wang, Baojian; Chen, Xuefeng

    2015-01-01

    With the rapid development of sensor technology, various professional sensors are installed on modern machinery to monitor operational processes and assure operational safety, which play an important role in industry and society. In this work a new operational safety assessment approach with wavelet Rényi entropy utilizing sensor-dependent vibration signals is proposed. On the basis of a professional sensor and the corresponding system, sensor-dependent vibration signals are acquired and analyzed by a second generation wavelet package, which reflects time-varying operational characteristic of individual machinery. Derived from the sensor-dependent signals’ wavelet energy distribution over the observed signal frequency range, wavelet Rényi entropy is defined to compute the operational uncertainty of a turbo generator, which is then associated with its operational safety degree. The proposed method is applied in a 50 MW turbo generator, whereupon it is proved to be reasonable and effective for operation and maintenance. PMID:25894934

  5. Time-dependent wave packet averaged vibrational frequencies from femtosecond stimulated Raman spectra

    NASA Astrophysics Data System (ADS)

    Wu, Yue-Chao; Zhao, Bin; Lee, Soo-Y.

    2016-02-01

    Femtosecond stimulated Raman spectroscopy (FSRS) on the Stokes side arises from a third order polarization, P(3)(t), which is given by an overlap of a first order wave packet, |" separators=" Ψ2 ( 1 ) ( p u , t ) > , prepared by a narrow band (ps) Raman pump pulse, Epu(t), on the upper electronic e2 potential energy surface (PES), with a second order wave packet, <" separators=" Ψ1 ( 2 ) ( p r ∗ , p u , t ) | , that is prepared on the lower electronic e1 PES by a broadband (fs) probe pulse, Epr(t), acting on the first-order wave packet. In off-resonant FSRS, |" separators=" Ψ2 ( 1 ) ( p u , t ) > resembles the zeroth order wave packet |" separators=" Ψ1 ( 0 ) ( t ) > on the lower PES spatially, but with a force on |" separators=" Ψ2 ( 1 ) ( p u , t ) > along the coordinates of the reporter modes due to displacements in the equilibrium position, so that <" separators=" Ψ1 ( 2 ) ( p r ∗ , p u , t ) | will oscillate along those coordinates thus giving rise to similar oscillations in P(3)(t) with the frequencies of the reporter modes. So, by recovering P(3)(t) from the FSRS spectrum, we are able to deduce information on the time-dependent quantum-mechanical wave packet averaged frequencies, ω ¯ j ( t ) , of the reporter modes j along the trajectory of |" separators=" Ψ1 ( 0 ) ( t ) > . The observable FSRS Raman gain is related to the imaginary part of P(3)(ω). The imaginary and real parts of P(3)(ω) are related by the Kramers-Kronig relation. Hence, from the FSRS Raman gain, we can obtain the complex P(3)(ω), whose Fourier transform then gives us the complex P(3)(t) to analyze for ω ¯ j ( t ) . We apply the theory, first, to a two-dimensional model system with one conformational mode of low frequency and one reporter vibrational mode of higher frequency with good results, and then we apply it to the time-resolved FSRS spectra of the cis-trans isomerization of retinal in rhodopsin [P. Kukura et al., Science 310, 1006 (2005)]. We obtain the vibrational

  6. Time-dependent wave packet averaged vibrational frequencies from femtosecond stimulated Raman spectra.

    PubMed

    Wu, Yue-Chao; Zhao, Bin; Lee, Soo-Y

    2016-02-07

    Femtosecond stimulated Raman spectroscopy (FSRS) on the Stokes side arises from a third order polarization, P(3)(t), which is given by an overlap of a first order wave packet, |Ψ2(1)(pu,t)>, prepared by a narrow band (ps) Raman pump pulse, Epu(t), on the upper electronic e2 potential energy surface (PES), with a second order wave packet, <Ψ1(2)(pr(∗),pu,t)|, that is prepared on the lower electronic e1 PES by a broadband (fs) probe pulse, Epr(t), acting on the first-order wave packet. In off-resonant |FSRS, Ψ2(1)(pu,t)> resembles the zeroth order wave packet |Ψ1(0)(t)> on the lower PES spatially, but with a force on |Ψ2(1)(pu,t)> along the coordinates of the reporter modes due to displacements in the equilibrium position, so that <Ψ1(2)(pr(∗),pu,t)| will oscillate along those coordinates thus giving rise to similar oscillations in P(3)(t) with the frequencies of the reporter modes. So, by recovering P(3)(t) from the FSRS spectrum, we are able to deduce information on the time-dependent quantum-mechanical wave packet averaged frequencies, ω̄j(t), of the reporter modes j along the trajectory of |Ψ1 (0)(t)>. The observable FSRS Raman gain is related to the imaginary part of P(3)(ω). The imaginary and real parts of P(3)(ω) are related by the Kramers-Kronig relation. Hence, from the FSRS Raman gain, we can obtain the complex P(3)(ω), whose Fourier transform then gives us the complex P(3)(t) to analyze for ω̄j(t). We apply the theory, first, to a two-dimensional model system with one conformational mode of low frequency and one reporter vibrational mode of higher frequency with good results, and then we apply it to the time-resolved FSRS spectra of the cis-trans isomerization of retinal in rhodopsin [P. Kukura et al., Science 310, 1006 (2005)]. We obtain the vibrational frequency up-shift time constants for the C12-H wagging mode at 216 fs and for the C10-H wagging mode at 161 fs which are larger than for the C11-H wagging mode at 127 fs, i.e., the C11-H

  7. Particle dynamics and vibrational properties of disordered colloidal packings with varying interparticle attraction strength

    NASA Astrophysics Data System (ADS)

    Habdas, Piotr; Gratale, Matthew; Davidson, Zoey; Still, Tim; Yodh, Arjun G.

    We experimentally study dynamical and vibrational properties of disordered colloidal packings as a function of the strength of the interparticle attraction. Specifically, we probe the structural and dynamical changes in disordered colloidal glasses as the interparticle interaction between constituent particles evolves from nearly hard-sphere repulsive to attractive. This increase of the interparticle attraction is achieved through use of temperature-tunable surfactant micelle depletants. The depletion-driven entropic attraction between particles in suspension grows with increasing temperature. Increasing temperature changes particle interactions in a dense colloidal packing from repulsive (weakly attractive) to strongly attractive, and accompanying variations in structure and dynamics is investigated. Preliminary experiments on these disordered systems show a continuous change in particle dynamics as attraction strength increases. Interestingly, vibrational properties show a more sudden change reflected in the behavior of the vibrational density of states. Z.B., G.H., and P.H. acknowledge financial support of the NSF Grant RUI-1306990. M.G., Z.D., T.S., and A.G.Y. acknowledge financial support of the NSF Grant DMR-1205463, NSF MRSEC Grant DMR-1120901, and NASA Grant NNX08AO0G.

  8. Modeling and dynamic properties of dual-chamber solid and liquid mixture vibration isolator

    NASA Astrophysics Data System (ADS)

    Li, F. S.; Chen, Q.; Zhou, J. H.

    2016-07-01

    The dual-chamber solid and liquid mixture (SALiM) vibration isolator, mainly proposed for vibration isolation of heavy machines with low frequency, consists of four principle parts: SALiM working media including elastic elements and incompressible oil, multi-layers bellows container, rigid reservoir and the oil tube connecting the two vessels. The isolation system under study is governed by a two-degrees-of-freedom (2-DOF) nonlinear equation including quadratic damping. Simplifying the nonlinear damping into viscous damping, the equivalent stiffness and damping model is derived from the equation for the response amplitude. Theoretical analysis and numerical simulation reveal that the isolator's stiffness and damping have multiple properties with different parameters, among which the effects of exciting frequency, vibrating amplitude, quadratic damping coefficient and equivalent stiffness of the two chambers on the isolator's dynamics are discussed in depth. Based on the boundary characteristics of stiffness and damping and the main causes for stiffness hardening effect, improvement strategies are proposed to obtain better dynamic properties. At last, experiments were implemented and the test results were generally consistent with the theoretical ones, which verified the reliability of the nonlinear dynamic model.

  9. Ab initio calculation of vibrational properties of a-Si:H with inner voids

    NASA Astrophysics Data System (ADS)

    Nakhmanson, S. M.; Drabold, D. A.

    1998-05-01

    We have performed an ab initio calculation of vibrational properties of hydrogenated amorphous silicon (a-Si:H) using a molecular dynamics method. A Wooten, Winer, Weaire (WWW) 216 atom model for pure amorphous silicon (a-Si) updated by Djordjevic, Thorpe and Wooten has been employed as a ``base'' for our a-Si:H models with voids that were made by removing a cluster of silicon atoms out of the bulk and terminating the resulting dangling bonds with hydrogens. Our calculation shows that the presence of voids leads to localized low energy (30-50 cm-1) states in vibrational spectrum of the system. The nature and localization properies of these states are carefully analysed by various visualization techniques. Web resources: http://www.phy.ohiou.edu/ ĩnakhmans/Professional/Bubbles/bubpr.htm

  10. Vibrational properties of fractionally charged molecules and their relevance for molecular electronics and electrochemistry

    NASA Astrophysics Data System (ADS)

    Bâldea, Ioan

    2017-01-01

    Important insight into the charge transfer across interfaces can be gained in situations wherein, for given adsorbate and substrate species, the (fractional) charge state of the adsorbed molecules can be varied in a controlled way. Applied biases can continuously tune the charge of molecules embedded in nanojunctions and/or in electrochemical setups but information on the fractional charges of the corresponding partial oxidized/reduced states cannot be directly accessed in experiments. Here, we present theoretical results revealing that information on the fractional molecular charge can be obtained by monitoring molecular vibrational properties, which can be measured by means of surface enhanced Raman spectroscopy (SERS). To this aim, we performed DFT calculations for the benchmark 1,4-benzenedithiol molecule. The changes in the vibrational frequencies are considerably larger than those recently measured in combined transport-SERS studies on molecular junctions based on fullerene. We believe that this theoretical result is an encouraging message to experimentalists.

  11. First-principles study of structural and vibrational properties of crystalline silver azide under high pressure

    NASA Astrophysics Data System (ADS)

    Zhu, Weihua; Xiao, Heming

    2007-12-01

    A detailed first-principles study of the structural and vibrational properties of crystalline silver azide under hydrostatic pressure of 0-500 GPa has been performed with density functional theory in the generalized gradient approximation. The crystal structure is relaxed to allow ionic configurations, cell shape, and volume to change without any symmetry constraints. It is found that the silver azide crystal remains orthorhombic structure with Ibam space group for pressures up to 7 GPa, where there is a transition to an I4 /mcm tetragonal symmetry. The lattice parameter and electronic structure are investigated as functions of pressure. The calculated vibrational frequencies at ambient pressure are in agreement with available experimental data. We also discuss the pressure-induced frequency shifts for the internal and lattice modes of silver azide crystal upon compression.

  12. Analysis of vibrational, structural, and electronic properties of rivastigmine by density functional theory

    NASA Astrophysics Data System (ADS)

    Prasad, O.; Sinha, L.; Misra, N.; Narayan, V.; Kumar, N.; Kumar, A.

    2010-09-01

    The present work deals with the structural, electronic, and vibrational analysis of rivastigmine. Rivastigmine, an antidementia medicament, is credited with significant therapeutic effects on the cognitive, functional, and behavioural problems that are commonly associated with Alzheimer’s dementia. For rivastigmine, a number of minimum energy conformations are possible. The geometry of twelve possible conformers has been analyzed and the most stable conformer was further optimized at a higher basis set. The electronic properties and vibrational frequencies were then calculated using a density functional theory at the B3LYP level with the 6-311+G(d, p) basis set. The different molecular surfaces have also been drawn to understand the activity of the molecule. A narrower frontier orbital energy gap in rivastigmine makes it softer and more reactive than water and dimethylfuran. The calculated value of the dipole moment is 2.58 debye.

  13. Strong frequency dependence of vibrational relaxation in bulk and surface water reveals sub-picosecond structural heterogeneity

    PubMed Central

    van der Post, Sietse T.; Hsieh, Cho-Shuen; Okuno, Masanari; Nagata, Yuki; Bakker, Huib J.; Bonn, Mischa; Hunger, Johannes

    2015-01-01

    Because of strong hydrogen bonding in liquid water, intermolecular interactions between water molecules are highly delocalized. Previous two-dimensional infrared spectroscopy experiments have indicated that this delocalization smears out the structural heterogeneity of neat H2O. Here we report on a systematic investigation of the ultrafast vibrational relaxation of bulk and interfacial water using time-resolved infrared and sum-frequency generation spectroscopies. These experiments reveal a remarkably strong dependence of the vibrational relaxation time on the frequency of the OH stretching vibration of liquid water in the bulk and at the air/water interface. For bulk water, the vibrational relaxation time increases continuously from 250 to 550 fs when the frequency is increased from 3,100 to 3,700 cm−1. For hydrogen-bonded water at the air/water interface, the frequency dependence is even stronger. These results directly demonstrate that liquid water possesses substantial structural heterogeneity, both in the bulk and at the surface. PMID:26382651

  14. Size dependence of magnetorheological properties of cobalt ferrite ferrofluid

    SciTech Connect

    Radhika, B.; Sahoo, Rasmita; Srinath, S.

    2015-06-24

    Cobalt Ferrite nanoparticles were synthesized using co-precipitation method at reaction temperatures of 40°C and 80°C. X-Ray diffraction studies confirm cubic phase formation. The average crystallite sizes were found to be ∼30nm and ∼48nm for 40°C sample and 80°C sample respectively. Magnetic properties measured using vibrating sample magnetometer show higher coercivety and magnetization for sample prepared at 80°C. Magnetorheological properties of CoFe2O4 ferrofluids were measured and studied.

  15. Size dependence of magnetorheological properties of cobalt ferrite ferrofluid

    NASA Astrophysics Data System (ADS)

    Radhika, B.; Sahoo, Rasmita; Srinath, S.

    2015-06-01

    Cobalt Ferrite nanoparticles were synthesized using co-precipitation method at reaction temperatures of 40°C and 80°C. X-Ray diffraction studies confirm cubic phase formation. The average crystallite sizes were found to be ˜30nm and ˜48nm for 40°C sample and 80°C sample respectively. Magnetic properties measured using vibrating sample magnetometer show higher coercivety and magnetization for sample prepared at 80°C. Magnetorheological properties of CoFe2O4 ferrofluids were measured and studied.

  16. Vibrational properties of Ti3C2 and Ti3C2T2 (T = O, F, OH) monosheets by first-principles calculations: a comparative study.

    PubMed

    Hu, Tao; Wang, Jiemin; Zhang, Hui; Li, Zhaojin; Hu, Minmin; Wang, Xiaohui

    2015-04-21

    We present a comparative study on the static and dynamical properties of bare Ti3C2 and T-terminated Ti3C2T2 (T = O, F, OH) monosheets using density functional theory calculations. First, the crystal structures are optimized to be of trigonal configurations (P3[combining macron]m1), which are thermodynamically and dynamically stable. It is demonstrated that the terminations modulate the crystal structures through valence electron density redistribution of the atoms, particularly surface Ti (Ti2) in the monosheets. Second, lattice dynamical properties including phonon dispersion and partial density of states (PDOS) are investigated. Phonon PDOS analysis shows a clear collaborative feature in the vibrations, reflecting the covalent nature of corresponding bonds in the monosheets. In the bare Ti3C2 monosheet, there is a phonon band gap between 400 and 500 cm(-1), while it disappears in Ti3C2O2 and Ti3C2(OH)2 as the vibrations associated with the terminal atoms (O and OH) bridge the gap. Third, both Raman (Eg and A1g) and infrared-active (Eu and A2u) vibrational modes are predicted and conclusively assigned. A comparative study indicates that the terminal atoms remarkably influence the vibrational frequencies. Generally, the terminal atoms weaken the vibrations in which surface Ti atoms are involved while strengthening the out-of-plane vibration of C atoms. Temperature-dependent micro Raman measurements agree with the theoretical prediction if the complexity in the experimentally obtained lamellae for the Raman study is taken into account.

  17. Temperature dependent terahertz properties of energetic materials

    NASA Astrophysics Data System (ADS)

    Azad, Abul K.; Whitley, Von H.; Brown, Kathryn E.; Ahmed, Towfiq; Sorensen, Christian J.; Moore, David S.

    2016-04-01

    Reliable detection of energetic materials is still a formidable challenge which requires further investigation. The remote standoff detection of explosives using molecular fingerprints in the terahertz spectral range has been an evolving research area for the past two decades. Despite many efforts, identification of a particular explosive remains difficult as the spectral fingerprints often shift due to the working conditions of the sample such as temperature, crystal orientation, presence of binders, etc. In this work, we investigate the vibrational spectrum of energetic materials including RDX, PETN, AN, and 1,3-DNB diluted in a low loss PTFE host medium using terahertz time domain spectroscopy (THz-TDS) at cryogenic temperatures. The measured absorptions of these materials show spectral shifts of their characteristic peaks while changing their operating temperature from 300 to 7.5 K. We have developed a theoretical model based on first principles methods, which is able to predict most of the measured modes in 1, 3-DNB between 0.3 to 2.50 THz. These findings may further improve the security screening of explosives.

  18. Ab initio vibrational and thermodynamic properties of adamantane, sila-adamantane (Si10H16), and C9Si1H16 isomers

    NASA Astrophysics Data System (ADS)

    Miranda, W. D. S. A.; Coutinho, S. S.; Tavares, M. S.; Moreira, E.; Azevedo, D. L.

    2016-10-01

    Vibrational and thermodynamic properties of adamantane molecule have been investigated using the density functional theory formalism considering both the generalized gradient and local density approximations. One or ten carbon atoms have been substituted with Si to form C9Si1H16 or Si10H16 (sila-adamantane), respectively. The vibrational normal modes, the infrared (IR) and Raman spectrum were analyzed and assigned for all the molecules. The present results for adamantane are compared with experimental and theoretical data of other researchers. In addition, for sila-adamantane our results are compared just with other theoretical data. Thermodynamical properties whose dependence with the temperature are discussed and a nice agreement between theoretical and experimental available data. The present quantum chemistry calculations indicate that all the derived molecular systems studied here could be synthesized, but sila-adamantane besides being more favorable to synthesize, has the advantage that for a temperature above 630 K, its reaction should occur spontaneously.

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

    NASA Astrophysics Data System (ADS)

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

    2010-06-01

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

  20. Optical and vibrational properties of PbSe nanoparticles synthesized in clinoptilolite

    NASA Astrophysics Data System (ADS)

    Flores-Valenzuela, J.; Cortez-Valadez, M.; Ramírez-Bon, R.; Arizpe-Chavez, H.; Román-Zamorano, J. F.; Flores-Acosta, M.

    2015-08-01

    In this work, the optical and vibrational properties of composites based on PbSe semiconductor immersed in a zeolite matrix are reported. The natural zeolite, (clinoptilolite) was used as the host material of PbSe nanoparticles. The method for obtaining these particles is also reported here, which is based on ion exchange processes inside the natural zeolite in alkaline aqueous solution that contains the precursor ions Pb2+ and Se2-. The process of synthesis was conducted temperature, volume, concentration and reaction time of the precursors. The samples were studied by powder X-ray diffraction, TEM (transmission electron microscopy), diffuse reflectance and Raman spectroscopy. The experimental results demonstrate that with this method, the particles with nanometric PbSe sizes were synthesized in the zeolite matrix. Vibrational Raman bands at low wave numbers were detected in these particles by the presence of a shoulder located at 135 cm-1 and a band at around 149 cm-1. The vibrational calculations for small clusters of PbSe at LSDA (Local Spin Density Approximation) level combined with the basis set LANDL2DZ (Los Alamos National Laboratory 2 double ζ), were considered through DFT (Density Functionl Theory). The "breathing" Raman modes located at 119-152 cm-1 were detected for this level of theory.

  1. Structural, electronic, vibrational, and dielectric properties of LaBGeO{sub 5} from first principles

    SciTech Connect

    Shaltaf, R. Juwhari, H. K.; Hamad, B.; Khalifeh, J.; Rignanese, G.-M.; Gonze, X.

    2014-02-21

    Structural, electronic, vibrational, and dielectric properties of LaBGeO{sub 5} with the stillwellite structure are determined based on ab initio density functional theory. The theoretically relaxed structure is found to agree well with the existing experimental data with a deviation of less than 0.2%. Both the density of states and the electronic band structure are calculated, showing five distinct groups of valence bands. Furthermore, the Born effective charge, the dielectric permittivity tensors, and the vibrational frequencies at the center of the Brillouin zone are all obtained. Compared to existing model calculations, the vibrational frequencies are found in much better agreement with the published experimental infrared and Raman data, with absolute and relative rms values of 6.04 cm{sup −1}, and 1.81%, respectively. Consequently, numerical values for both the parallel and perpendicular components of the permittivity tensor are established as 3.55 and 3.71 (10.34 and 12.28), respectively, for the high-(low-)frequency limit.

  2. Ab initio structural and vibrational properties of GaAs diamondoids and nanocrystals

    SciTech Connect

    Abdulsattar, Mudar Ahmed; Hussein, Mohammed T.; Hameed, Hadeel Ali

    2014-12-15

    Gallium arsenide diamondoids structural and vibrational properties are investigated using density functional theory at the PBE/6-31(d) level and basis including polarization functions. Variation of energy gap as these diamondoids increase in size is seen to follow confinement theory for diamondoids having nearly equiaxed dimensions. Density of energy states transforms from nearly single levels to band structure as we reach larger diamondoids. Bonds of surface hydrogen with As atoms are relatively localized and shorter than that bonded to Ga atoms. Ga-As bonds have a distribution range of values due to surface reconstruction and effect of bonding to hydrogen atoms. Experimental bulk Ga-As bond length (2.45 Å) is within this distribution range. Tetrahedral and dihedral angles approach values of bulk as we go to higher diamondoids. Optical-phonon energy of larger diamondoids stabilizes at 0.037 eV (297 cm{sup -1}) compared to experimental 0.035 eV (285.2 cm{sup -1}). Ga-As force constant reaches 1.7 mDyne/Å which is comparable to Ga-Ge force constant (1.74 mDyne/Å). Hydrogen related vibrations are nearly constant and serve as a fingerprint of GaAs diamondoids while Ga-As vibrations vary with size of diamondoids.

  3. Vibrational properties at the ordered metallic surface alloy system Au(110)-1×2-Pd

    NASA Astrophysics Data System (ADS)

    Kheffache, Sedik; Chadli, Rabah; Khater, Antoine

    2016-06-01

    We present a calculation for the vibrational properties of the ordered surface alloy Au(110)-1×2-Pd on a crystalline substrate of Au. The surface phonon dispersion curves and the local vibrations densities of states (LDOS) are calculated in the harmonic approximation for the system, using the phase field matching theory (PFMT) method and associated real space Green’s functions. In particular, it is shown that the surface alloy presents optic vibrational modes above the Au bulk bands, along the directions of high-symmetry ΓX¯, XS¯, SY¯ and Y Γ¯ of the corresponding two-dimensional Brillouin zone. Measurements of the surface phonon dispersion branches can hence be made by different techniques such as helium atom scattering (HAS) to compare with. The calculated LDOS for Au and Pd atomic sites in the four top surface atomic layers span a wider range of frequencies than those for the individual Au(110) or Pd(110) metallic surfaces. These LDOS provide a spectral signature for the progressive transition from the surface dynamics to that of the Au crystal bulk. Knowledge of these LDOS for the surface alloy can also serve as an input for modeling the diffusion and reaction rates of chemical species at its surface.

  4. Vibrational Spectroscopy and Phonon-Related Properties of the L-Aspartic Acid Anhydrous Monoclinic Crystal.

    PubMed

    Silva, A M; Costa, S N; Sales, F A M; Freire, V N; Bezerra, E M; Santos, R P; Fulco, U L; Albuquerque, E L; Caetano, E W S

    2015-12-10

    The infrared absorption and Raman scattering spectra of the monoclinic P21 l-aspartic acid anhydrous crystal were recorded and interpreted with the help of density functional theory (DFT) calculations. The effect of dispersive forces was taken into account, and the optimized unit cells allowed us to obtain the vibrational normal modes. The computed data exhibits good agreement with the measurements for low wavenumbers, allowing for a very good assignment of the infrared and Raman spectral features. The vibrational spectra of the two lowest energy conformers of the l-aspartic molecule were also evaluated using the hybrid B3LYP functional for the sake of comparison, showing that the molecular calculations give a limited description of the measured IR and Raman spectra of the l-aspartic acid crystal for wavenumbers below 1000 cm(-1). The results obtained reinforce the need to use solid-state calculations to describe the vibrational properties of molecular crystals instead of calculations for a single isolated molecule picture even for wavenumbers beyond the range usually associated with lattice modes (200 cm(-1) < ω < 1000 cm(-1)).

  5. Experimental and theoretical studies on the structure and vibrational properties of nitropyrazoles

    NASA Astrophysics Data System (ADS)

    Nageswara Rao, E.; Ravi, P.; Tewari, Surya P.; Venugopal Rao, S.

    2013-07-01

    We report a theoretical and experimental study on the structure and vibrational properties of pyrazole and its mononitropyrazoles. The infrared (IR) and Raman spectra of pyrazole, N-nitropyrazole, 3-nitropyrazole and 4-nitropyrazole have been recorded in the solid state. To interpret the experimental data, ab initio computations of the vibrational frequencies were carried out using the Gaussian 03 program following the full optimizations at the HF/6-311++G(d,p), B3P86/6-311++G(d,p), B3LYP/6-311++G(d,p) and B3LYP/aug-cc-pVDZ levels. The combined use of experiments and computations allowed a firm assignment of the majority of observed bands for all compounds. The calculated stretching frequencies have been found to be in good agreement with the experimental frequencies. However, the fundamental vibrational frequencies of nitropyrazoles calculated at the B3LYP/aug-cc-pVDZ level are superior compared with those values that are obtained at the HF/311++G(d,p), B3P86/311++G(d,p) and B3LYP/311++G(d,p) levels of theory. The differences in the bond distances and bond angles are confined to the twist of the nitro group that present the greatest deviation from planarity in molecules.

  6. Vibrational properties of quasi-two-dimensional colloidal glasses with varying interparticle attraction.

    PubMed

    Gratale, Matthew D; Ma, Xiaoguang; Davidson, Zoey S; Still, Tim; Habdas, Piotr; Yodh, A G

    2016-10-01

    We measure the vibrational modes and particle dynamics of quasi-two-dimensional colloidal glasses as a function of interparticle interaction strength. The interparticle attractions are controlled via a temperature-tunable depletion interaction. Specifically, the interparticle attraction energy is increased gradually from a very small value (nearly hard-sphere) to moderate strength (∼4k_{B}T), and the variation of colloidal particle dynamics and vibrations are concurrently probed. The particle dynamics slow monotonically with increasing attraction strength, and the particle motions saturate for strengths greater than ∼2k_{B}T, i.e., as the system evolves from a nearly repulsive glass to an attractive glass. The shape of the phonon density of states is revealed to change with increasing attraction strength, and the number of low-frequency modes exhibits a crossover for glasses with weak compared to strong interparticle attraction at a threshold of ∼2k_{B}T. This variation in the properties of the low-frequency vibrational modes suggests a new means for distinguishing between repulsive and attractive glass states.

  7. Effect of whole-body vibration on bone properties in aging mice.

    PubMed

    Wenger, Karl H; Freeman, James D; Fulzele, Sadanand; Immel, David M; Powell, Brian D; Molitor, Patrick; Chao, Yuh J; Gao, Hong-Sheng; Elsalanty, Mohammed; Hamrick, Mark W; Isales, Carlos M; Yu, Jack C

    2010-10-01

    Recent studies suggest that whole-body vibration (WBV) can improve measures of bone health for certain clinical conditions and ages. In the elderly, there also is particular interest in assessing the ability of physical interventions such as WBV to improve coordination, strength, and movement speed, which help prevent falls and fractures and maintain ambulation for independent living. The current study evaluated the efficacy of WBV in an aging mouse model. Two levels of vibration--0.5 and 1.5g--were applied at 32Hz to CB57BL/6 male mice (n=9 each) beginning at age 18 months and continuing for 12 weeks, 30 min/day, in a novel pivoting vibration device. Previous reports indicate that bone parameters in these mice begin to decrease substantially at 18 months, equivalent to mid-fifties for humans. Micro-computed tomography (micro-CT) and biomechanical assessments were made in the femur, radius, and lumbar vertebra to determine the effect of these WBV magnitudes and durations in the aging model. Sera also were collected for analysis of bone formation and breakdown markers. Mineralizing surface and cell counts were determined histologically. Bone volume in four regions of the femur did not change significantly, but there was a consistent shift toward higher mean density in the bone density spectrum (BDS), with the two vibration levels producing similar results. This new parameter represents an integral of the conventional density histogram. The amount of high density bone statistically improved in the head, neck, and diaphysis. Biomechanically, there was a trend toward greater stiffness in the 1.5 g group (p=0.139 vs. controls in the radius), and no change in strength. In the lumbar spine, no differences were seen due to vibration. Both vibration groups significantly reduced pyridinoline crosslinks, a collagen breakdown marker. They also significantly increased dynamic mineralization, MS/BS. Furthermore, osteoclasts were most numerous in the 1.5 g group (p≤ 0

  8. Isomer morphology and vibrational mode dependence of the coupling between an excess electron and small water networks.

    NASA Astrophysics Data System (ADS)

    Johnson, Mark

    2006-03-01

    Negatively charged water clusters are presently the subject of intense study because of their promise to unravel the surprisingly complex dynamics of the hydrated electron. We focus on the use of vibrational spectroscopy to establish the morphologies and local binding motifs of the water networks that bind an electron. Here we will discuss the rearrangement pathways of the H-bond network in the elementary act of free electron accommodation, where we use argon-mediated population modulation to isolate the geometries of the neutral cluster precursors. We then obtain isomer-selective vibrational spectra of the anions that produced, where we correlate the local binding motifs with the overall electron binding energies. Finally, in the small cluster limit, we reveal how different intramolecular vibrational motions interact with the diffuse electron cloud by analysis of the resulting ``Fano'' lineshapes when vibrations are embedded in the electron continuum. These interactions vary by over an order of magnitude for various ``free OH'' bands. The implications of these observations on the extrapolation to bulk behavior will be considered in light of the trends displayed by the cluster properties up n=30 or so.

  9. Quantitative Index and Abnormal Alarm Strategy Using Sensor-Dependent Vibration Data for Blade Crack Identification in Centrifugal Booster Fans

    PubMed Central

    Chen, Jinglong; Sun, Hailiang; Wang, Shuai; He, Zhengjia

    2016-01-01

    Centrifugal booster fans are important equipment used to recover blast furnace gas (BFG) for generating electricity, but blade crack faults (BCFs) in centrifugal booster fans can lead to unscheduled breakdowns and potentially serious accidents, so in this work quantitative fault identification and an abnormal alarm strategy based on acquired historical sensor-dependent vibration data is proposed for implementing condition-based maintenance for this type of equipment. Firstly, three group dependent sensors are installed to acquire running condition data. Then a discrete spectrum interpolation method and short time Fourier transform (STFT) are applied to preliminarily identify the running data in the sensor-dependent vibration data. As a result a quantitative identification and abnormal alarm strategy based on compound indexes including the largest Lyapunov exponent and relative energy ratio at the second harmonic frequency component is proposed. Then for validation the proposed blade crack quantitative identification and abnormality alarm strategy is applied to analyze acquired experimental data for centrifugal booster fans and it has successfully identified incipient blade crack faults. In addition, the related mathematical modelling work is also introduced to investigate the effects of mistuning and cracks on the vibration features of centrifugal impellers and to explore effective techniques for crack detection. PMID:27171083

  10. Spatial hearing in Cope's gray treefrog: II. Frequency-dependent directionality in the amplitude and phase of tympanum vibrations.

    PubMed

    Caldwell, Michael S; Lee, Norman; Schrode, Katrina M; Johns, Anastasia R; Christensen-Dalsgaard, Jakob; Bee, Mark A

    2014-04-01

    Anuran ears function as pressure difference receivers, and the amplitude and phase of tympanum vibrations are inherently directional, varying with sound incident angle. We quantified the nature of this directionality for Cope's gray treefrog, Hyla chrysoscelis. We presented subjects with pure tones, advertisement calls, and frequency-modulated sweeps to examine the influence of frequency, signal level, lung inflation, and sex on ear directionality. Interaural differences in the amplitude of tympanum vibrations were 1-4 dB greater than sound pressure differences adjacent to the two tympana, while interaural differences in the phase of tympanum vibration were similar to or smaller than those in sound phase. Directionality in the amplitude and phase of tympanum vibration were highly dependent on sound frequency, and directionality in amplitude varied slightly with signal level. Directionality in the amplitude and phase of tone- and call-evoked responses did not differ between sexes. Lung inflation strongly affected tympanum directionality over a narrow frequency range that, in females, included call frequencies. This study provides a foundation for further work on the biomechanics and neural mechanisms of spatial hearing in H. chrysoscelis, and lends valuable perspective to behavioral studies on the use of spatial information by this species and other frogs.

  11. Structural, topological and vibrational properties of an isothiazole derivatives series with antiviral activities

    NASA Astrophysics Data System (ADS)

    Romani, Davide; Márquez, María J.; Márquez, María B.; Brandán, Silvia A.

    2015-11-01

    In this work, the structural, topological and vibrational properties of an isothiazole derivatives series with antiviral activities in gas and aqueous solution phases were studied by using DFT calculations. The self consistent reaction field (SCRF) method was combined with the polarized continuum (PCM) model in order to study the solvent effects and to predict their reactivities and behaviours in both media. Thus, the 3-mercapto-5-phenyl-4-isothiazolecarbonitrile (I), 3-methylthio-5-phenyl-4-isothiazolecarbonitrile (II), 3-Ethylthio-5-phenyl-4-isothiazolecarbonitrile (III), S-[3-(4-cyano-5-phenyl)isothiazolyl] ethyl thiocarbonate (IV), 5-Phenyl-3-(4-cyano-5-phenylisothiazol-3-yl) disulphanyl-4-isothiazolecarbonitrile (V) and 1,2-Bis(4-cyano-5-phenylisothiazol-3-yl) sulphanyl Ethane (VI) derivatives were studied by using the hybrid B3LYP/6-31G* method. All the properties were compared and analyzed in function of the different R groups linked to the thiazole ring. This study clearly shows that the high polarity of (I) probably explains its elevated antiviral activity due to their facility to traverse biological membranes more rapidly than the other ones while in the (IV) and (V) derivatives the previous hydrolysis of both bonds increasing their antiviral properties inside the cell probably are related to their low S-R bond order values. In addition, the complete vibrational assignments and force constants are presented.

  12. Structural and vibrational properties of betainium perchlorate monohydrate crystal and character of its hydrogen bonds

    NASA Astrophysics Data System (ADS)

    Ilczyszyn, Marek; Godzisz, Dorota; Ilczyszyn, Maria M.

    2002-06-01

    Betainium perchlorate monohydrate crystal ((CH 3) 3NCH 2COOH)(ClO 4)·H 2O) undergoes a continuous (second order) phase transition at ca. 180 K. X-ray data and vibrational spectroscopy studies at different temperatures are used for description of the phase transition mechanism, as well as of hydrogen bonds formed by water in this molecular system. Perturbation of monomer water by various surroundings (water vapour, low-temperature matrices, solvents, betaine-acid crystals) and properties of triple hydrogen bonds to water oxygen atom are discussed.

  13. Tight binding calculations of vibrational and thermal properties of amorphous silicon

    NASA Astrophysics Data System (ADS)

    Mehl, Michael; Feldman, Joseph; Papaconstantopoulos, Dimitris; Bernstein, Noam

    2006-03-01

    By displacing atoms by different amounts and computing atomic forces within the NRL tight binding method we obtain all second order (harmonic) and some third order (anharmonic) coupling constants of a 1000 atom TB-relaxed Wooten CRN model of amorphous silicon. The harmonic force constant results allow us to study various properties including vibrational density of states, dynamic structure factors, specific heat and thermal conductivity within Kubo theory. We shall present results of these applications and compare to experiment and previous work based on the Stillinger Weber potential.

  14. High pressure structural, electronic and vibrational properties of InN and InP

    NASA Astrophysics Data System (ADS)

    Panchal, J. M.; Joshi, Mitesh; Gajjar, P. N.

    2016-03-01

    A first-principles plane wave self-consistent method with the Ultrasoftpseudopotential scheme in the framework of density functional theory is performed to study the high pressure structural, electronic and vibrational properties of InX (X = N, P) for the zinc-blende (ZnS/B3), rock-salt (NaCl/B1) and cesium-chloride (CsCl/B2) phases. We also calculate the phase transition pressures among these different phases. Conclusions based on electronic energy band structure, phonon dispersion and phonon density of states at high pressure phases along phase transition regions are outlined.

  15. Smartphones as experimental tools to measure acoustical and mechanical properties of vibrating rods

    NASA Astrophysics Data System (ADS)

    González, Manuel Á.; González, Miguel Á.

    2016-07-01

    Modern smartphones have calculation and sensor capabilities that make them suitable for use as versatile and reliable measurement devices in simple teaching experiments. In this work a smartphone is used, together with low cost materials, in an experiment to measure the frequencies emitted by vibrating rods of different materials, shapes and lengths. The results obtained with the smartphone have been compared with theoretical calculations and the agreement is good. Alternatively, physics students can perform the experiment described here and use their results to determine the dependencies of the obtained frequencies on the rod characteristics. In this way they will also practice research methods that they will probably use in their professional life.

  16. Modified Continuum Mechanics Modeling on Size-Dependent Properties of Piezoelectric Nanomaterials: A Review

    PubMed Central

    Yan, Zhi; Jiang, Liying

    2017-01-01

    Piezoelectric nanomaterials (PNs) are attractive for applications including sensing, actuating, energy harvesting, among others in nano-electro-mechanical-systems (NEMS) because of their excellent electromechanical coupling, mechanical and physical properties. However, the properties of PNs do not coincide with their bulk counterparts and depend on the particular size. A large amount of efforts have been devoted to studying the size-dependent properties of PNs by using experimental characterization, atomistic simulation and continuum mechanics modeling with the consideration of the scale features of the nanomaterials. This paper reviews the recent progresses and achievements in the research on the continuum mechanics modeling of the size-dependent mechanical and physical properties of PNs. We start from the fundamentals of the modified continuum mechanics models for PNs, including the theories of surface piezoelectricity, flexoelectricity and non-local piezoelectricity, with the introduction of the modified piezoelectric beam and plate models particularly for nanostructured piezoelectric materials with certain configurations. Then, we give a review on the investigation of the size-dependent properties of PNs by using the modified continuum mechanics models, such as the electromechanical coupling, bending, vibration, buckling, wave propagation and dynamic characteristics. Finally, analytical modeling and analysis of nanoscale actuators and energy harvesters based on piezoelectric nanostructures are presented. PMID:28336861

  17. Modified Continuum Mechanics Modeling on Size-Dependent Properties of Piezoelectric Nanomaterials: A Review.

    PubMed

    Yan, Zhi; Jiang, Liying

    2017-01-26

    Piezoelectric nanomaterials (PNs) are attractive for applications including sensing, actuating, energy harvesting, among others in nano-electro-mechanical-systems (NEMS) because of their excellent electromechanical coupling, mechanical and physical properties. However, the properties of PNs do not coincide with their bulk counterparts and depend on the particular size. A large amount of efforts have been devoted to studying the size-dependent properties of PNs by using experimental characterization, atomistic simulation and continuum mechanics modeling with the consideration of the scale features of the nanomaterials. This paper reviews the recent progresses and achievements in the research on the continuum mechanics modeling of the size-dependent mechanical and physical properties of PNs. We start from the fundamentals of the modified continuum mechanics models for PNs, including the theories of surface piezoelectricity, flexoelectricity and non-local piezoelectricity, with the introduction of the modified piezoelectric beam and plate models particularly for nanostructured piezoelectric materials with certain configurations. Then, we give a review on the investigation of the size-dependent properties of PNs by using the modified continuum mechanics models, such as the electromechanical coupling, bending, vibration, buckling, wave propagation and dynamic characteristics. Finally, analytical modeling and analysis of nanoscale actuators and energy harvesters based on piezoelectric nanostructures are presented.

  18. Nonlinear size-dependent longitudinal vibration of carbon nanotubes embedded in an elastic medium

    NASA Astrophysics Data System (ADS)

    Fernandes, R.; El-Borgi, S.; Mousavi, S. M.; Reddy, J. N.; Mechmoum, A.

    2017-04-01

    In this paper, we study the longitudinal linear and nonlinear free vibration response of a single walled carbon nanotube (CNT) embedded in an elastic medium subjected to different boundary conditions. This formulation is based on a large deformation analysis in which the linear and nonlinear von Kármán strains and their gradient are included in the expression of the strain energy and the velocity and its gradient are taken into account in the expression of the kinetic energy. Therefore, static and kinetic length scales associated with both energies are introduced to model size effects. The governing motion equation along with the boundary conditions are derived using Hamilton's principle. Closed-form solutions for the linear free vibration problem of the embedded CNT rod are first obtained. Then, the nonlinear free vibration response is investigated for various values of length scales using the method of multiple scales.

  19. Structural, elastic, vibrational and electronic properties of amorphous Al2O3 from ab initio calculations.

    PubMed

    Davis, Sergio; Gutiérrez, Gonzalo

    2011-12-14

    First-principles molecular dynamics calculations of the structural, elastic, vibrational and electronic properties of amorphous Al(2)O(3), in a system consisting of a supercell of 80 atoms, are reported. A detailed analysis of the interatomic correlations allows us to conclude that the short-range order is mainly composed of AlO(4) tetrahedra, but, in contrast with previous results, also an important number of AlO(6) octahedra and AlO(5) units are present. The vibrational density of states presents two frequency bands, related to bond-bending and bond-stretching modes. It also shows other recognizable features present in similar amorphous oxides. We also present the calculation of elastic properties (bulk modulus and shear modulus). The calculated electronic structure of the material, including total and partial electronic density of states, charge distribution, electron localization function and the ionicity for each species, gives evidence of correlation between the ionicity and the coordination for each Al atom.

  20. Influence of the bromo group on the vibrational spectra and macroscopic properties of benzophenone derivatives

    NASA Astrophysics Data System (ADS)

    Babkov, L. M.; Baran, J.; Davydova, N. A.; Drozd, D.; Pyshkin, O. S.; Uspenskiy, K. E.

    2008-09-01

    The effects of a minor chemical modification such as a change in the position of a Br atom within the same phenyl ring on the optical and macroscopic properties of benzophenone derivatives are investigated by spectroscopic and calorimetry methods. More specifically, we have studied IR and Raman spectra of the two isomers of monosubstituted benzophenones: 2-bromobenzophenone (2BrBP) and 4-bromobenzophenone (4BrBP) in the wide spectral and temperature regions. It has been found that the substitution of a Br in an ortho position leads to some changes of the anharmonicity of the ν(C dbnd O) vibrations. Full geometry optimization and vibrational spectra modeling for 2BrBP and 4BrBP isolated molecules have been calculated by the density functional method (B3LYP/6-31+G(d)) using GAUSSIAN'03 software. Quantum-mechanical calculations for the isolated molecules have shown that the shape of 2BrBP molecule is strongly asymmetric in comparison with the shape of 4BrBP molecule. A change in the molecular shape translates into rather different macroscopic properties such as the crystal melting points. Namely, the melting point of 2BrBP (318 K) was found to be lower than that of 4BrBP isomorphs (358 K). Moreover, 2BrBP exhibits a large reluctance to crystallize, while 4BrBP crystallizes immediately below the melting point as a liquid is cooled.

  1. Statistics and Properties of Low-Frequency Vibrational Modes in Structural Glasses.

    PubMed

    Lerner, Edan; Düring, Gustavo; Bouchbinder, Eran

    2016-07-15

    Low-frequency vibrational modes play a central role in determining various basic properties of glasses, yet their statistical and mechanical properties are not fully understood. Using extensive numerical simulations of several model glasses in three dimensions, we show that in systems of linear size L sufficiently smaller than a crossover size L_{D}, the low-frequency tail of the density of states follows D(ω)∼ω^{4} up to the vicinity of the lowest Goldstone mode frequency. We find that the sample-to-sample statistics of the minimal vibrational frequency in systems of size L

  2. Study of conformational stability, structural, electronic and charge transfer properties of cladrin using vibrational spectroscopy and DFT calculations.

    PubMed

    Singh, Swapnil; Singh, Harshita; Srivastava, Anubha; Tandon, Poonam; Sinha, Kirti; Bharti, Purnima; Kumar, Sudhir; Kumar, Padam; Maurya, Rakesh

    2014-11-11

    In the present work, a detailed conformational study of cladrin (3-(3,4-dimethoxy phenyl)-7-hydroxychromen-4-one) has been done by using spectroscopic techniques (FT-IR/FT-Raman/UV-Vis/NMR) and quantum chemical calculations. The optimized geometry, wavenumber and intensity of the vibrational bands of the cladrin in ground state were calculated by density functional theory (DFT) employing 6-311++G(d,p) basis sets. The study has been focused on the two most stable conformers that are selected after the full geometry optimization of the molecule. A detailed assignment of the FT-IR and FT-Raman spectra has been done for both the conformers along with potential energy distribution for each vibrational mode. The observed and scaled wavenumber of most of the bands has been found to be in good agreement. The UV-Vis spectrum has been recorded and compared with calculated spectrum. In addition, 1H and 13C nuclear magnetic resonance spectra have been also recorded and compared with the calculated data that shows the inter or intramolecular hydrogen bonding. The electronic properties such as HOMO-LUMO energies were calculated by using time-dependent density functional theory. Molecular electrostatic potential has been plotted to elucidate the reactive part of the molecule. Natural bond orbital analysis was performed to investigate the molecular stability. Non linear optical property of the molecule have been studied by calculating the electric dipole moment (μ) and the first hyperpolarizability (β) that results in the nonlinearity of the molecule.

  3. Vibration-based specklegram fiber sensor for measurement of properties of liquids

    NASA Astrophysics Data System (ADS)

    Fujiwara, Eric; Wu, Yu Tzu; Suzuki, Carlos Kenichi

    2012-12-01

    A specklegram fiber sensor for the measurement of properties of liquids is proposed. The laser speckle field formed at the output of a multimode fiber is modulated by a vibrating microbending transducer. Once the transducer is placed in vessel filled by the sample, the frequency response of the specklegrams can be correlated to the properties of the liquid. The system was applied on the measurement of the mass and viscosity of water and ethanol samples, by processing the inner product of speckle patterns with artificial neural networks. The sensor provided measurements with absolute error lower than 0.5 g and 0.1 mPa s on the prediction of mass and viscosity, respectively, with potential application on the determination of the concentration of liquid mixtures.

  4. Structural, electronic, vibrational and dielectric properties of selected high-shape K semiconductor oxides

    NASA Astrophysics Data System (ADS)

    Scolfaro, L. M. R.; Leite Alves, H. W.; Borges, P. D.; Garcia, J. C.; da Silva, E. F., Jr.

    2014-10-01

    The semiconductor oxides SnO2, HfO2, ZrO2, TiO2 and SrTiO3 are interesting materials for applications as high-K dielectric gate materials in silicon-based devices and spintronics, among others. Here we review our theoretical work about the structural, electronic and vibrational properties of these oxides in their most stable structural phases, including dielectric properties as derived from the electronic structure taking into account the lattice contribution. Finally, we address the recent role played by the presence of transition metal atoms in semiconductor oxides, considering in particular SnO2 as an example in forming diluted magnetic alloys.

  5. A DFT study on structural, vibrational properties, and quasiparticle band structure of solid nitromethane

    NASA Astrophysics Data System (ADS)

    Appalakondaiah, S.; Vaitheeswaran, G.; Lebègue, S.

    2013-05-01

    We report a detailed theoretical study of the structural and vibrational properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave pseudopotential code with either the local density approximation, the generalized gradient approximation, or with a correction to include van der Waals interactions. Our calculated equilibrium lattice parameters and volume using a dispersion correction are found to be in reasonable agreement with the experimental results. Also, our calculations reproduce the experimental trends in the structural properties at high pressure. We found a discontinuity in the bond length, bond angles, and also a weakening of hydrogen bond strength in the pressure range from 10 to 12 GPa, picturing the structural transition from phase I to phase II. Moreover, we predict the elastic constants of solid nitromethane and find that the corresponding bulk modulus is in good agreement with experiments. The calculated elastic constants show an order of C11> C22 > C33, indicating that the material is more compressible along the c-axis. We also calculated the zone center vibrational frequencies and discuss the internal and external modes of this material under pressure. From this, we found the softening of lattice modes around 8-11 GPa. We have also attempted the quasiparticle band structure of solid nitromethane with the G0W0 approximation and found that nitromethane is an indirect band gap insulator with a value of the band gap of about 7.8 eV with G0W0 approximation. Finally, the optical properties of this material, namely the absorptive and dispersive part of the dielectric function, and the refractive index and absorption spectra are calculated and the contribution of different transition peaks of the absorption spectra are analyzed. The static dielectric constant and refractive indices along the three inequivalent crystallographic directions indicate that this material

  6. Numerical and Experimental Characterizations of Damping Properties of SMAs Composite for Vibration Control Systems

    NASA Astrophysics Data System (ADS)

    Biffi, Carlo Alberto; Bassani, P.; Tuissi, A.; Carnevale, M.; Lecis, N.; LoConte, A.; Previtali, B.

    2012-12-01

    Shape memory alloys (SMAs) are very interesting smart materials not only for their shape memory and superelastic effects but also because of their significant intrinsic damping capacity. The latter is exhibited upon martensitic transformations and especially in martensitic state. The combination of these SMA properties with the mechanical and the lightweight of fiberglass-reinforced polymer (FGRP) is a promising solution for manufacturing of innovative composites for vibration suppression in structural applications. CuZnAl sheets, after laser patterning, were embedded in a laminated composite between a thick FGRP core and two thin outer layers with the aim of maximizing the damping capacity of the beam for passive vibration suppression. The selected SMA Cu66Zn24Al10 at.% was prepared by vacuum induction melting; the ingot was subsequently hot-and-cold rolled down to 0.2 mm thickness tape. The choice of a copper alloy is related to some advantages in comparison with NiTiCu SMA alloys, which was tested for the similar presented application in a previous study: lower cost, higher storage modulus and consequently higher damping properties in martensitic state. The patterning of the SMA sheets was performed by means of a pulsed fiber laser. After the laser processing, the SMA sheets were heat treated to obtain the desired martensitic state at room temperature. The transformation temperatures were measured by differential scanning calorimetry (DSC). The damping properties were determined, at room temperature, on full-scale sheet, using a universal testing machine (MTS), with cyclic tensile tests at different deformation amplitudes. Damping properties were also determined as a function of the temperature on miniature samples with a dynamical mechanical analyzer (DMA). Numerical modeling of the laminated composite, done with finite element method analysis and modal strain energy approaches, was performed to estimate the corresponding total damping capacity and then

  7. Vibration and acoustic properties of honeycomb sandwich structures subject to variable incident plane-wave angle pressure loads

    NASA Astrophysics Data System (ADS)

    Yan, Jiaxue

    Honeycomb structures are widely used in many areas for their material characteristics such as high strength-to-weight ratio, stiffness-to-weight, sound transmission, and other properties. Honeycomb structures are generally constructed from periodically spaced tessellations of unit cells. It can be shown that the effective stiffness and mass properties of honeycomb are controlled by the local geometry and wall thickness of the particular unit cells used. Of particular interest are regular hexagonal (6-sided) honeycomb unit cell geometries which exhibit positive effective Poisson's ratio, and modified 6-sided auxetic honeycomb unit cells with Poisson's ratio which is effectively negative; a property not found in natural materials. One important honeycomb meta-structure is sandwich composites designed with a honeycomb core bonded between two panel layers. By changing the geometry of the repetitive unit cell, and overall depth and material properties of the honeycomb core, sandwich panels with different vibration and acoustic properties can be designed to shift resonant frequencies and improve intensity and Sound Transmission Loss (STL). In the present work, a honeycomb finite element model based on beam elements is programmed in MATLAB and verified with the commercial finite element software ABAQUS for frequency extraction and direct frequency response analysis. The MATLAB program was used to study the vibration and acoustic properties of different kinds of honeycomb sandwich panels undergoing in-plane loading with different incident pressure wave angles and frequency. Results for the root mean square intensity IRMS based on normal velocity on the transmitted side of the panel measure vibration magnitude are reported for frequencies between 0 and 1000 Hz. The relationship between the sound transmission loss computed with ABAQUS and the inverse of the intensity of surface velocity is established. In the present work it is demonstrated that the general trend between the

  8. Investigation of the effect of a bumpy base on granular segregation and transport properties under vertical vibration

    NASA Astrophysics Data System (ADS)

    Liao, C. C.; Hunt, M. L.; Hsiau, S. S.; Lu, S. H.

    2014-07-01

    This study experimentally investigates the effect of a bumpy base on the Brazil-nut phenomenon in a vertically vibrated granular bed. The rise dynamics of an intruder is determined by the particle tracking method. The results indicate that the rise time increases with an increase in the base roughness, and the variation of the rise time with different base factors is more pronounced with smaller vibration acceleration and higher vibration frequency. A theoretical model is employed to measure the penetration length of the intruder and the drag force between the intruder and the immersed beads. The penetration length is reduced and the drag force is enhanced with surface roughness of the base. Additionally, the transport properties of the vibrated glass beads are also measured and discussed. With greater base roughness, the strength of the diffusive and convective motion is reduced leading to a weaker Brazil-nut effect.

  9. Alternate stresses and temperature variation as factors of influence of ultrasonic vibration on mechanical and functional properties of shape memory alloys.

    PubMed

    Belyaev, Sergey; Volkov, Alexander; Resnina, Natalia

    2014-01-01

    It is known that the main factors in a variation in the shape memory alloy properties under insonation are heating of the material and alternate stresses action. In the present work the experimental study of the mechanical behaviour and functional properties of shape memory alloy under the action of alternate stresses and varying temperature was carried out. The data obtained had demonstrated that an increase in temperature of the sample resulted in a decrease or increase in deformation stress depending on the structural state of the TiNi sample. It was shown that in the case of the alloy in the martensitic state, a decrease in stress was observed, and on the other hand, in the austenitic state an increase in stress took place. It was found that action of alternate stresses led to appearance of strain jumps on the strain-temperature curves during cooling and heating the sample through the temperature range of martensitic transformation under the constant stress. The value of the strain jumps depended on the amplitude of alternate stresses and the completeness of martensitic transformation. It was shown that the heat action of ultrasonic vibration to the mechanical behaviour of shape memory alloys was due to the non-monotonic dependence of yield stress on the temperature. The force action of ultrasonic vibration to the functional properties was caused by formation of additional oriented martensite.

  10. Temperature Dependent Frictional Properties of Crustal Rocks

    NASA Astrophysics Data System (ADS)

    Mitchell, Erica Kate

    In this dissertation, I study the effects of temperature on frictional properties of crustal rocks at conditions relevant to earthquake nucleation. I explore how temperature affects fault healing after an earthquake. I present results from slide-hold-slide experiments on Westerly granite that show that frictional healing rate increases slightly and shear strength increases with temperature. Based on our results, if the effects of temperature are neglected, fault strength could be under-predicted by as much as 10 percent. I use finite element numerical experiments to show that our frictional healing data can be explained by increases in contact area between viscoelastic rough surfaces. I investigate the influence of temperature on the transition from seismogenic slip to aseismic creep with depth in continental crust. I present results from velocity-stepping and constant load-point velocity experiments on Westerly granite conducted at a wide range of temperatures. I construct a numerical model incorporating the rate-state friction equations to estimate the values of (a-b) that provide the best fit to the stick-slip data. I find that sliding becomes more unstable ((a-b) < 0) with temperature up to the maximum temperature tested, 600 ºC. This contradicts a traditional view that the deep limit to seismicity in continental upper crust is caused by a transition to stable creep ((a-b) > 0) in granite at temperatures above ˜350 ºC. These results may help explain the occurrence of anomalously deep earthquakes found in areas of active extension and convergence. I explore the frictional properties of gabbro at conditions corresponding to slow slip events in subduction zones. I present results from experiments on gabbro conducted at low effective normal stress and temperatures between 20-600 ºC. I find that (a-b) decreases with temperature based on direct measurements and numerical modeling. I conclude that the occurrence of slow slip events at the base of the seismogenic

  11. Some properties of horn equation model of ultrasonic system vibration and of transfer matrix and equivalent circuit methods of its solution.

    PubMed

    Hornišová, K; Billik, P

    2014-01-01

    Traditional technique of horn equation solved by transfer matrices as a model of vibration of ultrasonic systems consisting of sectional transducer, horn and load is discussed. Expression of vibration modes as a ratio of solutions of two Schrödinger equations gives better insight to the structure of a transfer matrix and properties of amplitudes of displacement and strain, and enables more systematic search for analytic solutions. Incorrectness of impedance matrix method and of equivalent circuit method on one hand and correctness and advantages of transfer matrix method in avoiding numerical artifacts and revealing the real features of the model on the other hand are demonstrated on examples. Discontinuous dependence of the nth resonant value on parameters of ultrasonic system, recently described in Sturm-Liouville theory, and consequently, a jump from half-wave to full-wave mode, is observed in a transducer model.

  12. The origins of vibration theory

    NASA Astrophysics Data System (ADS)

    Dimarogonas, A. D.

    1990-07-01

    The Ionian School of natural philosophy introduced the scientific method of dealing with natural phenomena and the rigorous proofs for abstract propositions. Vibration theory was initiated by the Pythagoreans in the fifth century BC, in association with the theory of music and the theory of acoustics. They observed the natural frequency of vibrating systems and proved that it is a system property and that it does not depend on the excitation. Pythagoreans determined the fundamental natural frequencies of several simple systems, such as vibrating strings, pipes, vessels and circular plates. Aristoteles and the Peripatetic School founded mechanics and developed a fundamental understanding of statics and dynamics. In Alexandrian times there were substantial engineering developments in the field of vibration. The pendulum as a vibration, and probably time, measuring device was known in antiquity, and was further developed by the end of the first millennium AD.

  13. Dependence of local sound vibration on time frequency in a monolithic array transducer

    SciTech Connect

    Saiga, N.; Suzuki, T.

    1982-02-01

    An approach of increasing spatial resolution in a monolithic array transducer was carried out which utilized the thickness vibration at frequencies slightly lower than the resonance band. At those frequencies, the optical probing manifested that an usual spatial impulse response shifted into a more sharp and monotonously damping one with a peak amplitude comparable to those in resonance. An actual imaging as a receiving array demonstrated the improvement of spatial resolution and the high uniformity of image contrast.

  14. Zero-point corrections and temperature dependence of HD spin-spin coupling constants of heavy metal hydride and dihydrogen complexes calculated by vibrational averaging.

    PubMed

    Mort, Brendan C; Autschbach, Jochen

    2006-08-09

    Vibrational corrections (zero-point and temperature dependent) of the H-D spin-spin coupling constant J(HD) for six transition metal hydride and dihydrogen complexes have been computed from a vibrational average of J(HD) as a function of temperature. Effective (vibrationally averaged) H-D distances have also been determined. The very strong temperature dependence of J(HD) for one of the complexes, [Ir(dmpm)Cp*H2]2 + (dmpm = bis(dimethylphosphino)methane) can be modeled simply by the Boltzmann average of the zero-point vibrationally averaged JHD of two isomers. For this complex and four others, the vibrational corrections to JHD are shown to be highly significant and lead to improved agreement between theory and experiment in most cases. The zero-point vibrational correction is important for all complexes. Depending on the shape of the potential energy and J-coupling surfaces, for some of the complexes higher vibrationally excited states can also contribute to the vibrational corrections at temperatures above 0 K and lead to a temperature dependence. We identify different classes of complexes where a significant temperature dependence of J(HD) may or may not occur for different reasons. A method is outlined by which the temperature dependence of the HD spin-spin coupling constant can be determined with standard quantum chemistry software. Comparisons are made with experimental data and previously calculated values where applicable. We also discuss an example where a low-order expansion around the minimum of a complicated potential energy surface appears not to be sufficient for reproducing the experimentally observed temperature dependence.

  15. Changes in threshold values of finger vibration sensibility depending on differences in measurement conditions.

    PubMed

    Koradecka, D

    1981-01-01

    Investigations of the threshold of vibratory sensibility were carried out in 90 subjects searching for its relation to age, sex, hand and finger tested. It was found that this sensibility to vibrations of 15 and 31 HZ frequencies was higher in women than in men, in the right hand than in the left one, and in blind subjects than in those with normal vision. On the other hand, in the frequency range from 62 to 500 Hh the vibratory sensibility threshold was higher in women, blind subjects with good vision and in the left hand. In boys the threshold of the vibration sensibility was slightly lower than in men. No differences were found between the vibratory sensibility threshold in the fingertips of the 2nd, 3rd, and 4th fingers of both hands. Application of the stimulus at increasing frequency and intensity was accepted as the best method of determining the threshold of vibratory sensibility. The optimal temperature of the vibrating rod was accepted to be 303.2 K (30 degrees C) and the optimal pressure exerted by it was about 1 N (100g).

  16. Chemical bonds and vibrational properties of ordered (U, Np, Pu) mixed oxides

    NASA Astrophysics Data System (ADS)

    Yang, Yu; Zhang, Ping

    2013-01-01

    We use density functional theory +U to investigate the chemical bonding characters and vibrational properties of the ordered (U, Np, Pu) mixed oxides (MOXs), UNpO4,NpPuO4, and UPuO4. It is found that the 5f electronic states of different actinide elements keep their localized characters in all three MOXs. The occupied 5f electronic states of different actinide elements do not overlap with each other and tend to distribute over the energy band gap of the other actinide element's 5f states. As a result, the three ordered MOXs all show smaller band gaps than those of the component dioxides, with values of 0.91, 1.47, and 0.19 eV for UNpO4,NpPuO4, and UPuO4, respectively. Through careful charge density analysis, we further show that the U-O and Pu-O bonds in MOXs show more ionic character than in UO2 and PuO2, while the Np-O bonds show more covalent character than in NpO2. The change in covalencies in the chemical bonds leads to vibrational frequencies of oxygen atoms that are different in MOXs.

  17. Vibrational spectra, powder X-ray diffractions and physical properties of cyanide complexes with 1-ethylimidazole

    NASA Astrophysics Data System (ADS)

    Kürkçüoğlu, Güneş Süheyla; Kiraz, Fulya Çetinkaya; Sayın, Elvan

    2015-10-01

    The heteronuclear tetracyanonickelate(II) complexes of the type [M(etim)Ni(CN)4]n (hereafter, abbreviated as M-Ni-etim, M = Mn(II), Fe(II) or Co(II); etim = 1-ethylimidazole, C5H8N2) were prepared in powder form and characterized by FT-IR and Raman spectroscopy, powder X-ray diffraction (PXRD), thermal (TG; DTG and DTA), and elemental analysis techniques. The structures of these complexes were elucidated using vibrational spectra and powder X-ray diffraction patterns with the peak assignment to provide a better understanding of the structures. It is shown that the spectra are consistent with a proposed crystal structure for these compounds derived from powder X-ray diffraction measurements. Vibrational spectra of the complexes were presented and discussed with respect to the internal modes of both the etim and the cyanide ligands. The C, H and N analyses were carried out for all the complexes. Thermal behaviors of these complexes were followed using TG, DTG and DTA curves in the temperature range 30-700 °C in the static air atmosphere. The FT-IR, Raman spectra, thermal and powder X-ray analyses revealed no significant differences between the single crystal and powder forms. Additionally, electrical and magnetic properties of the complexes were investigated. The FT-IR and Raman spectroscopy, PXRD, thermal and elemental analyses results propose that these complexes are similar in structure to the Hofmann-type complexes.

  18. Optical and vibrational properties of (ZnO)k In2O3 natural superlattice nanostructures

    NASA Astrophysics Data System (ADS)

    Margueron, Samuel; Pokorny, Jan; Skiadopoulou, Stella; Kamba, Stanislav; Liang, Xin; Clarke, David R.

    2016-05-01

    A thermodynamically stable series of superlattices, (ZnO)kIn2O3, form in the ZnO-In2O3 binary oxide system for InO1.5 concentrations from about 13 up to about 33 mole percent (m/o). These natural superlattices, which consist of a periodic stacking of single, two-dimensional sheets of InO6 octahedra, are found to give rise to systematic changes in the optical and vibrational properties of the superlattices. Low-frequency Raman scattering provides the evidence for the activation of acoustic phonons due to the folding of Brillouin zone. New vibrational modes at 520 and 620 cm-1, not present in either ZnO or In2O3, become Raman active. These new modes are attributed to collective plasmon oscillations localized at the two-dimensional InO1.5 sheets. Infrared reflectivity experiments, and simulations taking into account a negative dielectric susceptibility due to electron carriers in ZnO and interface modes of the dielectric layer of InO2, explain the occurrence of these new modes. We postulate that a localized electron gas forms at the ZnO/InO2 interface due to the electron band alignment and polarization effects. All our observations suggest that there are quantum contributions to the thermal and electrical conductivity in these natural superlattices.

  19. Vibrational spectra, powder X-ray diffractions and physical properties of cyanide complexes with 1-ethylimidazole.

    PubMed

    Kürkçüoğlu, Güneş Süheyla; Kiraz, Fulya Çetinkaya; Sayın, Elvan

    2015-10-05

    The heteronuclear tetracyanonickelate(II) complexes of the type [M(etim)Ni(CN)4]n (hereafter, abbreviated as M-Ni-etim, M=Mn(II), Fe(II) or Co(II); etim=1-ethylimidazole, C5H8N2) were prepared in powder form and characterized by FT-IR and Raman spectroscopy, powder X-ray diffraction (PXRD), thermal (TG; DTG and DTA), and elemental analysis techniques. The structures of these complexes were elucidated using vibrational spectra and powder X-ray diffraction patterns with the peak assignment to provide a better understanding of the structures. It is shown that the spectra are consistent with a proposed crystal structure for these compounds derived from powder X-ray diffraction measurements. Vibrational spectra of the complexes were presented and discussed with respect to the internal modes of both the etim and the cyanide ligands. The C, H and N analyses were carried out for all the complexes. Thermal behaviors of these complexes were followed using TG, DTG and DTA curves in the temperature range 30-700 °C in the static air atmosphere. The FT-IR, Raman spectra, thermal and powder X-ray analyses revealed no significant differences between the single crystal and powder forms. Additionally, electrical and magnetic properties of the complexes were investigated. The FT-IR and Raman spectroscopy, PXRD, thermal and elemental analyses results propose that these complexes are similar in structure to the Hofmann-type complexes.

  20. CF₃CF₂N=S(F)CF₃: vibrational spectra and conformational properties.

    PubMed

    Robles, Norma L; Oberhammer, Heinz; Mews, Rüdiger; Cutin, Edgardo H

    2014-05-05

    The structural, conformational, and configurational properties of 1,1,1-trifluoro-N-(1,1,2,2,2-pentafluoroethyl) methanesulfinimidoyl fluoride, CF3CF2N=S(F)CF3 have been studied by vibrational spectroscopy [IR (vapor) and Raman (liquid)] and quantum chemical calculations [B3LYP, MP2 and B3PW91 levels of theory (using the 6-311+G(d) and 6-311+G(2df) basis sets). According to these theoretical approximations, CF3CF2N=S(F)CF3 might be found in the gas phase as a mixture of a favoured anticlinal form (C-N bond anticlinal with respect to the C-S-F bisector angle) and a less abundant syn conformer showing C1 symmetry as well (ΔG°≈1.5 kcal mol(-1)). However, corresponding vibrational modes for these conformers show only small shifts which would not allow confidently detecting the rather small contribution of this second form in the experimental spectra.

  1. Dynamical properties of LiI.D2O. II. Vibrational modes and disordering effects

    NASA Astrophysics Data System (ADS)

    Migliardo, P.; Romano, G. F.; Aliotta, F.; Bartolotta, A.; di Marco, G.

    1987-12-01

    The vibrational dynamics of α-phase lithium iodide monodeuterate (LID) is investigated by Raman scattering as a function of temperature. A simple model is presented in order to explain the linkage between the D2O reorientation and the Li+ hopping motion in the superionic α form. The internal O-D stretching and D2O bending regions are analyzed, within this model, by a suitable deconvolution of the symmetric lines. Spectral contributions that might originate from two possible polarization states of the D2O molecule are discovered. Raman spectra of the melt, both in the polarized (VV) and depolarized (VH) geometries, are also presented. The experimental data reveal that the melt, in spite of stronger anharmonicity effects, exhibits the same local order which is found in the α phase. Furthermore, a measurement performed at a fixed temperature (T=-70 °C) as a function of time shows a dependence of the spectral features on time, which confirms the existence of a structural phase transition towards an orthorhombic β form, as also suggested by neutron diffraction data. The low-frequency translational region shows the characteristic broad features of a density of vibrational states both in the α phase and in the melt, thus confirming the highly cooperative nature of the dynamics of the system.

  2. Assessment of Excitation Mechanisms and Temporal Dependencies of Infrared Radiation from Vibrationally Excited Carbon Monoxide and Ozone in EXCEDE Experiments.

    DTIC Science & Technology

    1987-03-31

    2.2.2 Dissociative Excitation of Carbon Dioxide .. ..... .. 15 2.2.3 Vibrational Exchange with N2(v). .... ....... .. 18 2.2.4 Quenching of Metastable...Excitation of Carbon Dioxide As shown in Figures 1-2 and 2-2 the ambient CO2 concentration exceeds that of CO by about a factor of 3 at 100 kin, equals the...ASSESSEMENT OF EXCITATION MECHANSIMS AND TEMPORAL DEPENDENCIES OF INFRAREO RADIATION FROM VIBbRATIONALLY EXCITEO CARBON MONOXIDE AND OZONE IN EXCEDE

  3. Protocol dependence of mechanical properties in granular systems.

    PubMed

    Inagaki, S; Otsuki, M; Sasa, S

    2011-11-01

    We study the protocol dependence of the mechanical properties of granular media by means of computer simulations. We control a protocol of realizing disk packings in a systematic manner. In 2D, by keeping material properties of the constituents identical, we carry out compaction with various strain rates. The disk packings exhibit the strain rate dependence of the critical packing fraction above which the pressure becomes non-zero. The observed behavior contrasts with the well-studied jamming transitions for frictionless disk packings. We also observe that the elastic moduli of the disk packings depend on the strain rate logarithmically. Our results suggest that there exists a time-dependent state variable to describe macroscopic material properties of disk packings, which depend on its protocol.

  4. Stable isomers and electronic, vibrational, and optical properties of WS2 nano-clusters: A first-principles study

    NASA Astrophysics Data System (ADS)

    Hafizi, Roohollah; Hashemifar, S. Javad; Alaei, Mojtaba; Jangrouei, MohammadReza; Akbarzadeh, Hadi

    2016-12-01

    In this paper, we employ an evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structures of stoichiometric (WS2)n nano-clusters (n = 1 - 9), within three different exchange-correlation functionals. Our results suggest that n = 5 and 8 are possible candidates for the low temperature magic sizes of WS2 nano-clusters while at temperatures above 500 Kelvin, n = 7 exhibits a comparable relative stability with n = 8. The electronic properties and energy gap of the lowest energy isomers were computed within several schemes, including semilocal Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals, hybrid B3LYP functional, many body based DFT+GW approach, ΔSCF method, and time dependent DFT calculations. Vibrational spectra of the lowest lying isomers, computed by the force constant method, are used to address IR spectra and thermal free energy of the clusters. Time dependent density functional calculation in a real time domain is applied to determine the full absorption spectra and optical gap of the lowest energy isomers of the WS2 nano-clusters.

  5. Ab initio study of optical and vibrational properties of Ni3C

    NASA Astrophysics Data System (ADS)

    Golivand, Mohammad Bagher; Boochani, Arash; Akhtar, Arsalan; Torkashvand, Maryam; Karimian, Nashmyl

    2017-01-01

    The structural, electronic, optical and vibrational properties of Ni3C have been studied by density functional theory (DFT) framework with first-principles study. The obtained structural parameters are in good agreement with other works. The electronic study demonstrates metallic behavior of Ni3C since it has no energy gap at Fermi level. The optical parameters such as real and imaginary dielectric functions, loss function, conductivity, reflection, refraction indexes and absorption coefficients are studied. The phonon investigations confirm that the Ni3C bulk is dynamically stable and carbon has a major role in optical spectrum of the material at infrared region. Finally, the T3 behavior of Cv at low temperatures is obtained, as expected.

  6. Pressure effect on structural and vibrational properties of Y-substituted BiFeO3

    NASA Astrophysics Data System (ADS)

    Wu, Yu-Jie; Qin, Zhen-Xing; Chen, Xiao-Kun; Zhang, Jing; Liu, Jing; Wu, Zhigang; Chen, Xiao-Jia

    2013-09-01

    The structural and vibrational properties of 5% Y-substituted BiFeO3 under pressure have been investigated using synchrotron x-ray diffraction (SXRD) and Raman scattering measurements. At a pressure below 30.3 GPa, distinct changes in the Raman spectra and SRXD pattern show evidence for one pressure-induced structural transition from the polar rhombohedral R3c phase to the nonpolar orthorhombic Pnma phase commencing at 3.6 and completed at 7.2 GPa, where there is a region of phase coexistence between the R3c and Pnma phases. At a higher pressure of 40.8 GPa, another phase transition from orthorhombic to cubic is observed accompanied by the insulator-metal transition. Our data do not suggest the pressure-induced re-entrance of ferroelectricity in the model multiferroic Bi0.95Fe0.05O3 in the pressure range studied.

  7. Pressure effect on structural and vibrational properties of Y-substituted BiFeO3.

    PubMed

    Wu, Yu-Jie; Qin, Zhen-Xing; Chen, Xiao-Kun; Zhang, Jing; Liu, Jing; Wu, Zhigang; Chen, Xiao-Jia

    2013-09-11

    The structural and vibrational properties of 5% Y-substituted BiFeO3 under pressure have been investigated using synchrotron x-ray diffraction (SXRD) and Raman scattering measurements. At a pressure below 30.3 GPa, distinct changes in the Raman spectra and SRXD pattern show evidence for one pressure-induced structural transition from the polar rhombohedral R3c phase to the nonpolar orthorhombic Pnma phase commencing at 3.6 and completed at 7.2 GPa, where there is a region of phase coexistence between the R3c and Pnma phases. At a higher pressure of 40.8 GPa, another phase transition from orthorhombic to cubic is observed accompanied by the insulator-metal transition. Our data do not suggest the pressure-induced re-entrance of ferroelectricity in the model multiferroic Bi0.95Fe0.05O3 in the pressure range studied.

  8. Pressure effect on structural and vibrational properties of Sm-substituted BiFeO3

    NASA Astrophysics Data System (ADS)

    Wu, Yu-Jie; Chen, Xiao-Kun; Zhang, Jing; Liu, Jing; Xiao, Wan-Sheng; Wu, Zhigang; Chen, Xiao-Jia

    2013-10-01

    The structural and vibrational properties of 5% Sm-substituted BiFeO3 under pressure are investigated using synchrotron X-ray diffraction and Raman scattering measurements. The results yield the pressure-induced structural phase transitions from the polar R3c phase to the orthorhombic Pnma phase commencing at 3.9 and being complete at 7.6 GPa, where there is a region of the coexistence of the R3c and Pnma phases. This structural transition is companied by the ferroelectric-paraelectric transition for the Sm-substituted BiFeO3. We find that the Sm substitution leads to lower transition pressure compared to that of the pure BiFeO3 system due to the substitution-induced chemical pressure. Our results do not suggest the pressure-induced reentrance of ferroelectricity in the model multiferroic BiFeO3 in the pressure range studied.

  9. Vibrational properties of Cu(100)-c(2×2)-Pd surface and subsurface alloys

    NASA Astrophysics Data System (ADS)

    Sklyadneva, I. Yu.; Rusina, G. G.; Chulkov, E. V.

    2003-07-01

    Using interaction potentials from the embedded-atom method we investigated the structural and vibrational properties of a Cu(100)-c(2×2)-Pd surface alloy and an underlayer c(2×2) alloy with a mixed CuPd second layer. The calculated surface phonon frequencies are in agreement with the experimental values obtained by electron energy-loss spectroscopy. From the calculated local phonon densities of states we find that surface effects are most pronounced in the first two layers for both systems studied. The results also indicate a very strong Pd-Cu bonding accompanied by a weaker bonding of the Cu surface atoms to their nearest neighbors. This has considerable influence on the surface phonon frequencies.

  10. Optical and vibrational properties of phosphorylcholine-based contact lenses-Experimental and theoretical investigations.

    PubMed

    Filipecka, Katarzyna; Miedziński, Rafał; Sitarz, Maciej; Filipecki, Jacek; Makowska-Janusik, Małgorzata

    2017-04-05

    The Raman, MIR and UV-vis spectroscopy have been used to characterize Omafilcon A material constructing the one of the Proclear family contact lenses. The Omafilcon A is hydrogel material composed of 2-hydroxyethyl methacrylate (HEMA) and 2-methacryloyloxyethyl phosphorylcholine (PC) polymers crosslinked with ethyleneglycol dimethacrylate (EGDMA). Vibrational and electronic properties of the Omafilcon A material were also investigated by quantum chemical calculations. Experimentally obtained Raman, MIR and optical spectra were compared to the theoretical ones calculated applying RHF and DFT methodology. The quantum chemical calculations were performed for isolated monomers of lenses compounds as well as for their dimers and trimers to elucidate the effect of Omafilcon A polymerization and the role of an individual components.

  11. Vibrational, electronic and structural properties of wurtzite GaAs nanowires under hydrostatic pressure

    PubMed Central

    Zhou, Wei; Chen, Xiao-Jia; Zhang, Jian-Bo; Li, Xin-Hua; Wang, Yu-Qi; Goncharov, Alexander F.

    2014-01-01

    The structural, vibrational, and electronic properties of GaAs nanowires have been studied in the metastable wurtzite phase via Resonant Raman spectroscopy and synchrotron X-ray diffraction measurements in diamond anvil cells under hydrostatic conditions between 0 and 23 GPa. The direct band gap E0 and the crystal field split-off gap E0 + Δ of wurtzite GaAs increase with pressure and their values become close to those of zinc-blende GaAs at 5 GPa, while being reported slightly larger at lower pressures. Above 21 GPa, a complete structural transition from the wurtzite to an orthorhombic phase is observed in both Raman and X-ray diffraction experiments. PMID:25253566

  12. Structural, electronic and vibrational properties of lanthanide monophosphide at high pressure

    NASA Astrophysics Data System (ADS)

    Panchal, J. M.; Joshi, Mitesh; Gajjar, P. N.

    2016-05-01

    A first-principles plane wave self-consistent method with the ultra-soft-pseudopotential scheme in the framework of the density functional theory (DFT) is performed to study structural, electronic and vibrational properties of LaP for Rock-salt (NaCl/Bl) and Cesium-chloride (CsCl/B2) phases. The instability of Rock-salt (NaCl/Bl) phases around the transition is discussed. Conclusions based on electronic energy band structure, density of state, phonon dispersion and phonon density of states in both phases are outlined. The calculated results are consistence and confirm the successful applicability of quasi-harmonic phonon theory for structural instability studies for the alloys.

  13. Optical and vibrational properties of phosphorylcholine-based contact lenses-Experimental and theoretical investigations

    NASA Astrophysics Data System (ADS)

    Filipecka, Katarzyna; Miedziński, Rafał; Sitarz, Maciej; Filipecki, Jacek; Makowska-Janusik, Małgorzata

    2017-04-01

    The Raman, MIR and UV-vis spectroscopy have been used to characterize Omafilcon A material constructing the one of the Proclear family contact lenses. The Omafilcon A is hydrogel material composed of 2-hydroxyethyl methacrylate (HEMA) and 2-methacryloyloxyethyl phosphorylcholine (PC) polymers crosslinked with ethyleneglycol dimethacrylate (EGDMA). Vibrational and electronic properties of the Omafilcon A material were also investigated by quantum chemical calculations. Experimentally obtained Raman, MIR and optical spectra were compared to the theoretical ones calculated applying RHF and DFT methodology. The quantum chemical calculations were performed for isolated monomers of lenses compounds as well as for their dimers and trimers to elucidate the effect of Omafilcon A polymerization and the role of an individual components.

  14. Vibrational properties of organic donor-acceptor molecular crystals: Anthracene-pyromellitic-dianhydride (PMDA) as a case study.

    PubMed

    Fonari, A; Corbin, N S; Vermeulen, D; Goetz, K P; Jurchescu, O D; McNeil, L E; Bredas, J L; Coropceanu, V

    2015-12-14

    We establish a reliable quantum-mechanical approach to evaluate the vibrational properties of donor-acceptor molecular crystals. The anthracene-PMDA (PMDA = pyromellitic dianhydride) crystal, where anthracene acts as the electron donor and PMDA as the electron acceptor, is taken as a representative system for which experimental non-resonance Raman spectra are also reported. We first investigate the impact that the amount of nonlocal Hartree-Fock exchange (HFE) included in a hybrid density functional has on the geometry, normal vibrational modes, electronic coupling, and electron-vibrational (phonon) couplings. The comparison between experimental and theoretical Raman spectra indicates that the results based on the αPBE functional with 25%-35% HFE are in better agreement with the experimental results compared to those obtained with the pure PBE functional. Then, taking αPBE with 25% HFE, we assign the vibrational modes and examine their contributions to the relaxation energy related to the nonlocal electron-vibration interactions. The results show that the largest contribution (about 90%) is due to electron interactions with low-frequency vibrational modes. The relaxation energy in anthracene-PMDA is found to be about five times smaller than the electronic coupling.

  15. Vibrational properties of organic donor-acceptor molecular crystals: Anthracene-pyromellitic-dianhydride (PMDA) as a case study

    SciTech Connect

    Fonari, A.; Corbin, N. S.; Coropceanu, V. E-mail: coropceanu@gatech.edu; Vermeulen, D.; McNeil, L. E.; Goetz, K. P.; Jurchescu, O. D.; Bredas, J. L. E-mail: coropceanu@gatech.edu

    2015-12-14

    We establish a reliable quantum-mechanical approach to evaluate the vibrational properties of donor-acceptor molecular crystals. The anthracene-PMDA (PMDA = pyromellitic dianhydride) crystal, where anthracene acts as the electron donor and PMDA as the electron acceptor, is taken as a representative system for which experimental non-resonance Raman spectra are also reported. We first investigate the impact that the amount of nonlocal Hartree-Fock exchange (HFE) included in a hybrid density functional has on the geometry, normal vibrational modes, electronic coupling, and electron-vibrational (phonon) couplings. The comparison between experimental and theoretical Raman spectra indicates that the results based on the αPBE functional with 25%-35% HFE are in better agreement with the experimental results compared to those obtained with the pure PBE functional. Then, taking αPBE with 25% HFE, we assign the vibrational modes and examine their contributions to the relaxation energy related to the nonlocal electron-vibration interactions. The results show that the largest contribution (about 90%) is due to electron interactions with low-frequency vibrational modes. The relaxation energy in anthracene-PMDA is found to be about five times smaller than the electronic coupling.

  16. Structural, vibrational and thermophysical properties of pyrophyllite by semi-empirical density functional modelling

    NASA Astrophysics Data System (ADS)

    Ulian, Gianfranco; Valdrè, Giovanni

    2015-07-01

    Pyrophyllite has a significant role in both geophysics as a hydrous phase, which can recycle water into the Earth's mantle, and many industrial applications, such as petroleum and civil engineering. However, very few works have been proposed to fully characterize the thermodynamic properties of this mineral, especially at atomic scale. In the present work, we report structural, vibrational, thermochemical and thermophysical properties of pyrophyllite, calculated at the density functional theory level with the hybrid B3LYP functional, all-electron Gaussian-type orbitals and taking into account a correction to include dispersive forces. V( P, T) data at 300 K fit with isothermal third-order Birch-Murnaghan equations of state and yield K T 0 = 46.57 GPa, K' = 10.51 and V 0 = 213.67 Å3, where K T 0 is the thermal bulk modulus at 0 GPa, K' is the first derivative and V 0 is the volume at zero pressure, in very good agreement with recent experimental results obtained by in situ single-crystal synchrotron XRD. The compressional behaviour is highly anisotropic, with axial compressibility in ratio β( a):β( b):β( c) = 1.218:1.000:4.188. Pyrophyllite bulk modulus, thermal expansion coefficients and heat capacity at different P- T conditions are provided. The results of this kind of analysis can be useful in both geophysical and technological applications of the mineral and expand the high-temperature and high-pressure knowledge of this phase at physical conditions that are still difficult to obtain by experimental means. The simulated vibrational spectrum can also be used as a guideline by other authors in their experimental investigation of pyrophyllite.

  17. Role of Quantum Vibrations on the Structural, Electronic, and Optical Properties of 9-Methylguanine.

    PubMed

    Law, Yu Kay; Hassanali, Ali A

    2015-11-05

    In this work, we report theoretical predictions of the UV-absorption spectra of 9-methylguanine using time dependent density functional theory (TDDFT). Molecular dynamics simulations of the hydrated DNA base are peformed using an empirical force field, Born-Oppenheimer ab initio molecular dynamics (AIMD), and finally path-integral AIMD to understand the role of the underlying electronic potential, solvation, and nuclear quantum vibrations on the absorption spectra. It is shown that the conformational distributions, including hydrogen bonding interactions, are perturbed by the inclusion of nuclear quantum effects, leading to significant changes in the total charge and dipole fluctuations of the DNA base. The calculated absorption spectra using the different sampling protocols shows that the inclusion of nuclear quantum effects causes a significant broadening and red shift of the spectra bringing it into closer agreement with experiments.

  18. AlN Bandgap Temperature Dependence from its Optical Properties

    DTIC Science & Technology

    2008-06-07

    In the present work we report on the AlN gap energy temperature dependence studied through the optical properties of high-quality large bulk AlN...evolution of these features up to room temperature and inferred the gap energy temperature dependence using the exciton binding energy obtained by our group in the past.

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

    NASA Astrophysics Data System (ADS)

    Alling, B.; Körmann, F.; Grabowski, B.; Glensk, A.; Abrikosov, I. A.; Neugebauer, J.

    2016-06-01

    We study the impact of lattice vibrations on magnetic and electronic properties of paramagnetic bcc and fcc iron at finite temperature, employing the disordered local moments molecular dynamics (DLM-MD) method. Vibrations strongly affect the distribution of local magnetic moments at finite temperature, which in turn correlates with the local atomic volumes. Without the explicit consideration of atomic vibrations, the mean local magnetic moment and mean field derived magnetic entropy of paramagnetic bcc Fe are larger compared to paramagnetic fcc Fe, which would indicate that the magnetic contribution stabilizes the bcc phase at high temperatures. In the present study we show that this assumption is not valid when the coupling between vibrations and magnetism is taken into account. At the γ -δ transition temperature (1662 K), the lattice distortions cause very similar magnetic moments of both bcc and fcc structures and hence magnetic entropy contributions. This finding can be traced back to the electronic densities of states, which also become increasingly similar between bcc and fcc Fe with increasing temperature. Given the sensitive interplay of the different physical excitation mechanisms, our results illustrate the need for an explicit consideration of vibrational disorder and its impact on electronic and magnetic properties to understand paramagnetic Fe. Furthermore, they suggest that at the γ -δ transition temperature electronic and magnetic contributions to the Gibbs free energy are extremely similar in bcc and fcc Fe.

  20. Adsorption of linear alkanes on Cu(111): Temperature and chain-length dependence of the softened vibrational mode

    NASA Astrophysics Data System (ADS)

    Fosser, Kari A.; Kang, Joo H.; Nuzzo, Ralph G.; Wöll, Christof

    2007-05-01

    The vibrational spectra of linear alkanes, with lengths ranging from n-propane to n-octane, were examined on a copper surface by reflection-absorption infrared spectroscopy. The appearance and frequency of the "soft mode," a feature routinely seen in studies of saturated hydrocarbons adsorbed on metals, were examined and compared between the different adsorbates. The frequency of the mode was found to be dependent on both the number of methylene units of each alkane as well as specific aspects of the order of the monolayer phase. Studies of monolayer coverages at different temperatures provide insights into the nature of the two-dimensional (2D) melting transitions of these adlayer structures, ones that can be inferred from observed shifts in the soft vibrational modes appearing in the C-H stretching region of the infrared spectrum. These studies support recently reported hypotheses as to the origins of such soft modes: the metal-hydrogen interactions that mediate them and the dynamics that underlay their pronounced temperature dependencies. The present data strongly support a model for the 2D to one-dimensional order-order phase transition arising via a continuous rather than discrete first-order process.

  1. Elastic and Vibrational Properties of FeO to 100 GPa

    NASA Astrophysics Data System (ADS)

    Diamond, M. R.; Wicks, J. K.; Jackson, J. M.; Sturhahn, W.; Zhang, D.

    2012-12-01

    The large chemical, density, and dynamical contrasts associated with the juxtaposition of a liquid iron-dominant alloy and silicates at the core-mantle boundary (CMB) are associated with a rich range of complex seismological features. Seismic heterogeneity at this boundary includes small patches of anomalously low sound velocities, called ultralow-velocity zones (ULVZs). Their small size (5 to 40 km thick) and depth (~2800 km) present unique challenges for seismic characterization and geochemical interpretation. Previous research has indicated iron-rich (Mg,Fe)O may be present near the CMB and play a major role in the evolution of this boundary layer. The fact that (Mg,Fe)O has enhanced stability and a high density also indicate the likelihood of its existence near Earth's core-mantle boundary. However, there are few constraints on the sound velocities and thermodynamic properties of iron end-member (Mg,Fe)O, namely wüstite or FeO, at conditions approaching those of the CMB. We determined the equation of state, sound velocities, and thermodynamic properties related to the Fe-participating lattice vibrations of FeO using x-ray diffraction and nuclear resonant scattering techniques up to 100 GPa at 300 K. The experiments were conducted using diamond-anvil cells and powdered 57Fe-enriched FeO. Powder x-ray diffraction experiments were conducted using neon as a pressure medium (and marker) and ruby as an additional pressure marker at the Advanced Light Source of Lawrence Berkeley National Laboratory, California. By observing the 2-theta values of the x-ray reflections of FeO, we determined the volume of the sample for each pressure. By combining these results with nuclear resonant scattering measurements on FeO at the Advanced Photon Source of Argonne National Laboratory, we constrain the elasticity, vibrational properties, and spin state of FeO up to 100 GPa. These results represent a step towards understanding the complete thermodynamic properties of FeO under the

  2. Vibrational and optical properties of MoS2: From monolayer to bulk

    NASA Astrophysics Data System (ADS)

    Molina-Sánchez, Alejandro; Hummer, Kerstin; Wirtz, Ludger

    2015-12-01

    Molybdenum disulfide, MoS2, has recently gained considerable attention as a layered material where neighboring layers are only weakly interacting and can easily slide against each other. Therefore, mechanical exfoliation allows the fabrication of single and multi-layers and opens the possibility to generate atomically thin crystals with outstanding properties. In contrast to graphene, it has an optical gap of ~1.9 eV. This makes it a prominent candidate for transistor and opto-electronic applications. Single-layer MoS2 exhibits remarkably different physical properties compared to bulk MoS2 due to the absence of interlayer hybridization. For instance, while the band gap of bulk and multi-layer MoS2 is indirect, it becomes direct with decreasing number of layers. In this review, we analyze from a theoretical point of view the electronic, optical, and vibrational properties of single-layer, few-layer and bulk MoS2. In particular, we focus on the effects of spin-orbit interaction, number of layers, and applied tensile strain on the vibrational and optical properties. We examine the results obtained by different methodologies, mainly ab initio approaches. We also discuss which approximations are suitable for MoS2 and layered materials. The effect of external strain on the band gap of single-layer MoS2 and the crossover from indirect to direct band gap is investigated. We analyze the excitonic effects on the absorption spectra. The main features, such as the double peak at the absorption threshold and the high-energy exciton are presented. Furthermore, we report on the the phonon dispersion relations of single-layer, few-layer and bulk MoS2. Based on the latter, we explain the behavior of the Raman-active A1g and E2g1 modes as a function of the number of layers. Finally, we compare theoretical and experimental results of Raman, photoluminescence, and optical-absorption spectroscopy.

  3. Molecular vibrational states during a collision

    NASA Technical Reports Server (NTRS)

    Recamier, Jose A.; Jauregui, Rocio

    1995-01-01

    Alternative algebraic techniques to approximate a given Hamiltonian by a harmonic oscillator are described both for time-independent and time-dependent systems. We apply them to the description of a one dimensional atom-diatom collision. From the resulting evolution operator, we evaluate vibrational transition probabilities as well as other time-dependent properties. As expected, the ground vibrational state becomes a squeezed state during the collision.

  4. Scattering angle dependence of electron impact excitation: Intensity variation within a vibrational progression

    SciTech Connect

    Dillon, M.; Kimura, M. ); Buenker, R.J.; Hirsch, G.; Li, Y.; Chantranupong, L. )

    1995-01-22

    Intensity distributions of electronic transitions in O[sub 2] and CO within a vibrational progression resulting from electron impact excitation are studied theoretically and experimentally. The [ital multireference] [ital single]- [ital and] [ital double]-[ital excitation] [ital configuration] [ital interaction] (MRD-CI) method is used to elucidate details of selected electronic transitions. In particular, the adiabatic MRD-CI approach can account for the variation of the Franck--Condon envelope with scattering angle that has been reported for the [ital B] [sup 1][Sigma][sup +][l arrow][ital X] [sup 1][Sigma][sup +] transition in CO and also was recently observed in the [ital B][prime] [sup 3][Sigma][sup [minus

  5. Solvent and conformation dependence of amide I vibrations in peptides and proteins containing proline.

    PubMed

    Roy, Santanu; Lessing, Joshua; Meisl, Georg; Ganim, Ziad; Tokmakoff, Andrei; Knoester, Jasper; Jansen, Thomas L C

    2011-12-21

    We present a mixed quantum-classical model for studying the amide I vibrational dynamics (predominantly CO stretching) in peptides and proteins containing proline. There are existing models developed for determining frequencies of and couplings between the secondary amide units. However, these are not applicable to proline because this amino acid has a tertiary amide unit. Therefore, a new parametrization is required for infrared-spectroscopic studies of proteins that contain proline, such as collagen, the most abundant protein in humans and animals. Here, we construct the electrostatic and dihedral maps accounting for solvent and conformation effects on frequency and coupling for the proline unit. We examine the quality and the applicability of these maps by carrying out spectral simulations of a number of peptides with proline in D(2)O and compare with experimental observations.

  6. Damage Identification Dependence on Number of Vibration Modes Using Mode Shape Curvature Squares

    NASA Astrophysics Data System (ADS)

    Janeliukstis, R.; Rucevskis, S.; Wesolowski, M.; Chate, A.

    2016-09-01

    In this paper a damage identification algorithm for multiple damage sites based on mode shape curvature square method of vibration mode shapes in aluminium beam is reported. The required mode shape curvature of a healthy structure was obtained via interpolation of mode shape curvature of a damaged structure with Fourier series functions of different orders. Algorithm employed calculations of standardized damage index distributions over beam coordinate. Finite element simulations of proposed methodology involving various artificial noise levels and reduction of mode shape input data points were validated on the damage identification results of experimentally measured mode shapes which were measured using scanning laser vibrometer. Results show that the algorithm is capable of capturing the areas of damage. The term called damage estimate reliability was introduced in terms of likelihood of the chosen approximation function to capture the location of damage.

  7. Hybrid density functional study on lattice vibration, thermodynamic properties, and chemical bonding of plutonium monocarbide

    NASA Astrophysics Data System (ADS)

    Rong, Yang; Bin, Tang; Tao, Gao; BingYun, Ao

    2016-06-01

    Hybrid density functional theory is employed to systematically investigate the structural, magnetic, vibrational, thermodynamic properties of plutonium monocarbide (PuC and PuC0.75). For comparison, the results obtained by DFT, DFT + U are also given. For PuC and PuC0.75, Fock-0.25 hybrid functional gives the best lattice constants and predicts the correct ground states of antiferromagnetic (AFM) structure. The calculated phonon spectra suggest that PuC and PuC0.75 are dynamically stable. Values of the Helmholtz free energy ΔF, internal energy ΔE, entropy S, and constant-volume specific heat C v of PuC and PuC0.75 are given. The results are in good agreement with available experimental or theoretical data. As for the chemical bonding nature, the difference charge densities, the partial densities of states and the Bader charge analysis suggest that the Pu-C bonds of PuC and PuC0.75 have a mixture of covalent character and ionic character. The effect of carbon vacancy on the chemical bonding is also discussed in detail. We expect that our study can provide some useful reference for further experimental research on the phonon density of states, thermodynamic properties of the plutonium monocarbide. Project supported by the National Natural Science Foundation of China (Grant Nos. 21371160 and 21401173).

  8. Conformational properties, torsional potential, and vibrational force field for methacryloyl fluoride - An ab initio investigation

    NASA Technical Reports Server (NTRS)

    Laskowski, B. C.; Jaffe, R. L.; Komornicki, A.

    1985-01-01

    The structure, torsional potentials, vibrational spectra, and harmonic force fields for s-cis and s-trans isomers of methacryloyl fluoride are examined to understand the conformational properties of the molecules and their relationship to macroscopic polymer properties. The structure is found to be in good agreement with experiment. It is shown by calculations that the energy difference between the cis and the transisomers is less than 1 kcal/mol at both the split valence and the split valence polarized levels, with the trans form favored. Analysis of the torsional potentials indicates that a rigid rotor model provides a reasonable description of the motion of the COF group in the molecule. The torsional barrier to interconvert the s-trans to the s-cis form is found to be 7.0 kcal/mol. A fit of the data to a three-term Fourier series shows that it is possible to reproduce the experimentally derived barrier, even though a direct determination indicates that the barrier is higher.

  9. Atomistic modeling of the vibrational and thermodynamic properties of uranium dioxide, UO 2

    NASA Astrophysics Data System (ADS)

    Goel, Prabhatasree; Choudhury, N.; Chaplot, S. L.

    2008-07-01

    Modeling the thermal properties of uranium oxide is of immense interest to the nuclear industry. UO 2 belongs to the family of superionic conductors whose solid-state diffusion coefficients at high temperatures are comparable to that of liquids. We report lattice dynamics and molecular dynamics studies carried out on oxide UO 2 in its normal as well as superionic phase. Lattice dynamics calculations have been carried out using shell model in the quasiharmonic approximation. The calculated equilibrium structure, elastic constants, bulk modulus, phonon frequencies and specific heat are in excellent agreement with the reported experimental data. Pressure variation of the phonon dispersion and equation of state have also been predicted. Molecular dynamics simulations have been carried out to study the diffusion behavior and the thermodynamic properties in UO 2. The diffusion constant of O in UO 2 has been determined. The pair correlation functions, O-U-O bond angle and thermal amplitude of vibration for the oxygen atom provide a microscopic picture of the local structure thereby throwing light on the gradual increase in the disorder of the oxygen sub-lattice which is a signature of superionic transition. The calculated transition temperature of UO 2 is 2300 K, which compares well with experimental value of about 2600 K.

  10. Mass properties calibration of the NASA Langley low frequency vibration test apparatus

    NASA Technical Reports Server (NTRS)

    Javeed, Mehzad; Russell, James W.

    1995-01-01

    This report presents a description and calibration results of the modified NASA Langley Low Frequency Vibration Test Apparatus. The description includes both the suspension system and the data acquisition system. The test apparatus consists of a 2 inch thick, 21 inch diameter aluminum plate that is suspended from an advanced suspension system using a 40 foot long cable system. The test apparatus employed three orthogonally aligned pairs of Sundstrand QA-700 servo accelerometers that can measure accelerations as low as 1 micro-g. The calibration involved deriving the mass and moments of inertia of the test platform from measured input forces and measured acceleration responses. The derived mass and moments were compared to test platform mass properties obtained initially from measurements with a special mass properties instrument. Results of the calibration tests showed that using the product of the test apparatus mass and the measured accelerations, the disturbance force at the center of gravity (CG) can be determined within 4 percent on all three axes. Similarly the disturbance moments about the X, Y, and Z axes can be determined within 5 percent by using the product of the measured moments of inertia and the angular accelerations about the X, Y, and Z axes.

  11. Electronic, vibrational, superconducting and thermodynamic properties of cubic antiperovskite ZnNNi3

    NASA Astrophysics Data System (ADS)

    Tütüncü, H. M.; Srivastava, G. P.

    2013-12-01

    We present results of ab initio theoretical investigations of the structural and electronic properties of the cubic superconductor ZnNNi? by employing the plane wave pseudopotential method within the generalized gradient approximation. The density of states at the Fermi level is found to be governed by the Ni 3d electrons. A linear-response approach to the density functional theory is used to derive the phonon dispersion curves, vibrational density of states and the electron-phonon coupling parameter. The calculated electron-phonon coupling constant ? and the logarithmically averaged phonon frequency are calculated to be 0.654 and 169.89 K, respectively, giving the superconducting transition temperature T?=2.925 K according to the Allen-Dynes formula. Our calculated value of T? is in excellent accord with the corresponding experimental value of 3 K. Using the phonon dispersion results, we further present an assessment of important thermodynamical properties such as internal energy (E), Helmholtz free energy (F), constant-volume specific heat (C?), entropy (S) and Debye temperature (?) in the framework of quasi harmonic approximation theory.

  12. Zinc oxide nanoparticles with incorporated silver: Structural, morphological, optical and vibrational properties

    NASA Astrophysics Data System (ADS)

    Mosquera, Edgar; Rojas-Michea, Carolina; Morel, Mauricio; Gracia, Francisco; Fuenzalida, Víctor; Zárate, Ramón A.

    2015-08-01

    Zinc oxide nanoparticles with different amounts of incorporated silver (ZnO:Ag; 0.6, 3, 6, and 9 at.% Ag) have been successfully synthesized by a simple sol gel method. The effect of Ag content on the properties of ZnO nanoparticles have been studied by various characterization techniques. The results from X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy (RS) suggest that elemental silver is present as a second phase. The UV-visible absorption and photoluminescence (PL) properties of the samples were also studied. PL data at room temperature reveals a strong blue emission. In addition, Raman spectroscopy results indicate a very strong A1(LO) mode resulting from oxygen vacancies and zinc interstitials. A new local vibrational mode (LVM) at 480 cm-1 induced by silver can also be observed in the Raman spectra, suggesting silver incorporation into the ZnO lattice compensating the Zn vacancies, which is consistent with the XRD results.

  13. The structures of interstitial hydrogen centers in VO2 in the dilute limit from their vibrational properties and theory

    NASA Astrophysics Data System (ADS)

    Yin, Weikai; Qin, Ying; Fowler, W. Beall; Stavola, Michael; Boatner, Lynn A.

    2016-10-01

    The introduction of a large concentration of H into VO2 is known to suppress the insulating phase of the metal-insulator transition that occurs upon cooling below 340 K. We have used infrared spectroscopy and complementary theory to study the properties of interstitial H and D in VO2 in the dilute limit to determine the vibrational frequencies, thermal stabilities, and equilibrium positions of isolated interstitial H and D centers. The vibrational lines of several OH and OD centers were observed to have thermal stabilities similar to that of the hydrogen that suppresses the insulating phase. Theory associates two of the four possible OH configurations for Hi in the insulating VO2 monoclinic phase with OH lines seen by experiment. Furthermore, theory predicts the energies and vibrational frequencies for configurations with Hi trapped near a substitutional impurity and suggests such defects as candidates for additional OH centers that have been observed.

  14. The structures of interstitial hydrogen centers in VO2 in the dilute limit from their vibrational properties and theory

    DOE PAGES

    Yin, W.; Qin, Ying; Fowler, W. B.; ...

    2016-07-28

    The introduction of a large concentration of H into VO2 is known to suppress the insulating phase of the metal-insulator transition that occurs upon cooling below 340 K. We have used infrared spectroscopy and complementary theory to study the properties of interstitial H and D in VO2 in the dilute limit to determine the vibrational frequencies, thermal stabilities, and equilibrium positions of isolated interstitial H and D centers. The vibrational lines of several OH and OD centers were observed to have thermal stabilities similar to that of the hydrogen that suppresses the insulating phase. Theory associates two of the fourmore » possible OH configurations for Hi in the insulating VO2 monoclinic phase with OH lines seen by experiment. Furthermore, theory predicts the energies and vibrational frequencies for configurations with Hi trapped near a substitutional impurity and suggests such defects as candidates for additional OH centers that have been observed.« less

  15. Investigation of the Properties of Pore-Confined Supercritical CO2 by Vibrating Tube and Gravimetric Adsorption Methods

    NASA Astrophysics Data System (ADS)

    Gruszkiewicz, M. S.; Rother, G.; Wesolowski, D. J.; Cole, D. R.

    2011-12-01

    Accurate properties of multicomponent CO2-rich fluids are needed to understand and control the processes occurring during subsurface storage of CO2, enhanced coalbed methane recovery, and proposed geothermal heat mining using CO2 instead of water. While fluid transport in macroscopic fractures is mainly affected by bulk fluid properties, mineral dissolution and fluid-rock reactions occur at the solid-fluid interface located largely in mesopore and micropore networks. Densities, mineral solubilities, ionic and phase equilibria, and transport properties of multicomponent fluids change significantly in close proximity to mineral surfaces. Accurate modeling of the behavior of CO2-rich fluids and their effect on the evolution of the reservoir and caprock permeability depend on accurate properties of both bulk and confined phases. Although manometric, volumetric, and gravimetric techniques have been used successfully to investigate adsorption of low-density subcritical gases and vapors, they are not capable of complete characterization of interfacial processes at higher, liquid-like densities of supercritical fluids. As the density of bulk fluid becomes comparable to that of the pore fluid, excess adsorption is no longer a good estimate of total adsorption capacity of the formation and the properties of the pore fluid remain unknown. In this work vibrating tube densimetry of pore fluids was used for the first time as a novel method capable of providing the total amount of fluid contained within a pore system through a direct measurement of the mass of a fluid-saturated porous solid. The method is first demonstrated using propane at subcritical and supercritical temperatures between 35 °C and 97 °C confined in silica aerogel (density 0.2 g/cm3, porosity 90%) that was synthesized inside Hastelloy U-tubes. Sorption and desorption of carbon dioxide on the same solid was measured between 31 °C ( the critical temperature of CO2) and 50 °C at pressures to 140 bar (density

  16. Vibrational properties of the Pt(111)- p(2 × 2)-K surface superstructure

    NASA Astrophysics Data System (ADS)

    Rusina, G. G.; Eremeev, S. V.; Borisova, S. D.; Chulkov, E. V.

    2008-08-01

    The vibrational spectra of the Pt(111)- p(2 × 2)-K ordered surface superstructure formed on the platinum surface upon adsorption of 0.25 potassium monolayer are calculated using the interatomic interaction potentials obtained within the tight-binding approximation. The surface relaxation, the dispersion of surface phonons, the local density of surface vibrational states, and the polarization of vibrational modes of adatoms and substrate atoms are discussed. The theoretical results are in good agreement with the recently obtained experimental data.

  17. The wavelength dependence of Martian atmospheric dust radiative properties

    NASA Technical Reports Server (NTRS)

    Pollack, J. B.; Ockert-Bell, M. E.; Arvidson, R.; Shepard, M.

    1993-01-01

    One of the key radiative agents in the atmosphere of Mars is the suspended dust particles. A new analysis of two data sets of the Martian atmosphere is being carried out in order to better evaluate the radiative properties of the atmospheric dust particles. The properties of interest are the size distribution, optical constants, and other radiative properties, such as the single-scattering albedo and phase function. Of prime importance is the wavelength dependence of these radiative properties throughout the visible and near-infrared wavelengths. Understanding the wavelength dependence of absorption and scattering characteristics will provide a good definition of the influence that the atmospheric dust has on heating of the atmosphere.

  18. Effects of Lattice Vibration on the Properties of the Strong-Coupling Polaron in a Quantum Well

    NASA Astrophysics Data System (ADS)

    Eerdunchaol; Xiao, J. L.

    2007-04-01

    In this paper, the effects of lattice vibration on the properties of the polaron, which is weakly coupled with bulk longitudinal optical (LO) phonons and strongly coupled with interface optical (IO) phonons, in an infinite quantum well are studied by means of Huybrechts’ linear-combination operator and the modified Lee-Low-Pines (LLP) variational method. The expressions for the self-trapping energy of the polaron in a quantum well as a function of the well width and temperature were derived. In particular, the law governing the change of the vibration frequency of the polaron with changing well width and temperature is obtained for the first time. Numerical results of the polaron self-trapping energy and the vibration frequency for KI/AgCl/KI QW show that the vibration frequency and the self-trapping energy of the polaron decrease with increasing well width and temperature, but the contributions of the interaction between the electron and the different branches of phonons to the self-trapping energy, the vibration frequency and the change of their variation with well width and temperature differ markedly.

  19. Studies of the molecular geometry, vibrational spectra, frontier molecular orbital, nonlinear optical and thermodynamics properties of aceclofenac by quantum chemical calculations.

    PubMed

    Suresh, S; Gunasekaran, S; Srinivasan, S

    2014-05-05

    The solid phase FT-IR and FT-Raman spectra of 2-[2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetyl] oxyacetic acid (Aceclofenac) have been recorded in the region 4000-400 and 4000-100 cm(-1) respectively. The optimized molecular geometry and fundamental vibrational frequencies are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method and a comparative study between Hartree Fork (HF) method 6-311++G(d,p) level basis set. The calculated harmonic vibrational frequencies were scaled and have been compared with experimental by obtained FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated potential energy distribution (PED). The time dependent DFT method employed to study its absorption energy and oscillator strength. The linear polarizability (α) and the first order hyper polarizability (β) values of the investigated molecule have been computed. The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MESP) were also performed. Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

  20. Properties Affecting the Angle of Repose in a Vertically Vibrated Container of Granular Materials

    NASA Astrophysics Data System (ADS)

    Fox, Odysseus; Quinn, Paul; Tweddle, Thomas

    2014-03-01

    Experiments are conducted using various granular materials subject to a vertical vibration. The angle of repose is studied while varying certain parameters of the system, such as vibration amplitude, vibration frequency, initial height, grain size, container size, and container shape. Empirical relationships are found for the angle of repose as a function of each of these variables. In particular, we compare the results when using a homogeneous material as compared to an inhomogeneous material with varied sizes of particles. We also examine the surface structure and relate it to the propagation of energy through the vibrating system of particles.

  1. Lattice vibrational behavior and thermodynamic properties of uranium disilicide USi2

    NASA Astrophysics Data System (ADS)

    Yang, Jin-Wen; An, Li

    2016-12-01

    Detailed first-principles calculations under the projector augmented wave (PAW) framework are reported so as to determine the structural, elastic, crystal lattice-dynamical and thermodynamic properties of the binary α-USi2 alloy (Space Group: I41/amd- D4h19; Pearson: tI12) with ThSi2-type. The calculated lattice constants a and c, and inner coordinate z, equilibrium volume V0, bulk modulus B0 and its pressure derivative B‧ for USi2 are compared with the available experimental and other theoretical works, and the agreements between them are quite well. In particular, for the first time, the phonon band dispersion relations and the phonon densities of states are investigated by employing the linear-response method of the density functional perturbation theory (DFPT) under non-spin polarized and spin polarized frames. The characteristics of the phonon dynamics at the center Γ point of Brillouin zone have also been assigned systematically. The present calculated results reveal that USi2 alloy with ThSi2-type is dynamically stable at ambient conditions, and the spin polarization plays a certain role to its dynamical behavior to some extent. To gain comprehensive insight for the lattice vibration behavior of USi2, the thermodynamic properties have been calculated based on the calculated phonon densities of state (PDOS) further, however, it is found that the spin polarized effect is negligible on its thermodynamic properties. The investigations of USi2 alloy in this paper could provide essential reference data for future explorations on actinide disilicides.

  2. A time-dependent approach to flux calculation in molecular photofragmentation: Vibrational predissociation of HF-DF

    NASA Astrophysics Data System (ADS)

    Zhang, Dong H.; Wu, Qian; Zhang, John Z. H.

    1995-01-01

    We present in this paper a time-dependent approach to the calculation of photofragmentation dynamics using the flux formulation. The method is essentially a time-dependent version of the flux formulation for photodissociation calculation recently pursued by Manolopoulos and Alexander. In the present approach, the partial decay width of photofragmentation is obtained by calculating the flux at a given surface using a time-dependent method. This particular time-dependent approach for photofragmentation has two principal advantages. First, it is superior in computational scaling: CPU time ∝Nα(α<2) vs N3 in standard time-independent propagation method. Second, it is quite straightforward to handle the photofragmentation process involving rearrangement with the application of optical potentials. In addition, no bound state projection is necessary using the time-dependent flux method, which is required using the time-dependent golden rule method. This time-dependent method is applied to the calculation of decay width for vibrational predissociation of hydrogen-bonded HFDF, and the computed lifetime are compared with the recent experimental measurement of Farrell and Nesbitt. We also present the results of the full dimensional (6D) calculation of bound state energies for the HFDF complex. The exact dissociation energies are calculated to be 1057.33 cm-1 for (HF)2, 1166.6 cm-1 for (DF)2, 1142.7 cm-1 for HF-DF, and 1078.4 cm-1 for DF-HF. All theoretical calculations have used the SQSBDE potential energy surface due to Quack and Suhm.

  3. Size-dependent magnetic properties of iron oxide nanoparticles

    NASA Astrophysics Data System (ADS)

    Patsula, Vitalii; Moskvin, Maksym; Dutz, Silvio; Horák, Daniel

    2016-01-01

    Uniform iron oxide nanoparticles in the size range from 10 to 24 nm and polydisperse 14 nm iron oxide particles were prepared by thermal decomposition of Fe(III) carboxylates in the presence of oleic acid and co-precipitation of Fe(II) and Fe(III) chlorides by ammonium hydroxide followed by oxidation, respectively. While the first method produced hydrophobic oleic acid coated particles, the second one formed hydrophilic, but uncoated, nanoparticles. To make the iron oxide particles water dispersible and colloidally stable, their surface was modified with poly(ethylene glycol) and sucrose, respectively. Size and size distribution of the nanoparticles was determined by transmission electron microscopy, dynamic light scattering and X-ray diffraction. Surface of the PEG-functionalized and sucrose-modified iron oxide particles was characterized by Fourier transform infrared (FT-IR) and Raman spectroscopy and thermogravimetric analysis (TGA). Magnetic properties were measured by means of vibration sample magnetometry and specific absorption rate in alternating magnetic fields was determined calorimetrically. It was found, that larger ferrimagnetic particles showed higher heating performance than smaller superparamagnetic ones. In the transition range between superparamagnetism and ferrimagnetism, samples with a broader size distribution provided higher heating power than narrow size distributed particles of comparable mean size. Here presented particles showed promising properties for a possible application in magnetic hyperthermia.

  4. Frequency dependent optical and dielectric properties of zinc sulfide in Terahertz regime

    NASA Astrophysics Data System (ADS)

    Ganti, Satya R.; Sundaram, S. K.; McCloy, John S.

    2014-07-01

    Frequency dependent optical and dielectric properties for several grades of chemical vapor deposited (CVD) zinc sulfide (standard, elemental, and multi-spectral) was performed using a terahertz time-domain spectroscopy (THz-TDS) system in the frequency range from 0.15 THz to 2.5 THz. Zinc sulfide exhibits low frequency vibrational modes characterized by the THz-TDS. Two low-frequency phonon resonance lines were revealed at 0.78 THz and 2.20 THz. These samples were also characterized in the GHz range using a backward wave oscillator (BWO) source quasi-optical spectrometer, and the data obtained by both approaches were compared. Experimental data were also compared with an undamped harmonic oscillator model. These results compare well with the literature values obtained using other methods.

  5. Time-Dependent Interfacial Properties and DNAPL Mobility

    SciTech Connect

    Tuck, D.M.

    1999-03-10

    Interfacial properties play a major role in governing where and how dense nonaqueous phase liquids (DNAPLs) move in the subsurface. Interfacial tension and contact angle measurements were obtained for a simple, single component DNAPL (tetrachloroethene, PCE), complex laboratory DNAPLs (PCE plus Sudan IV dye), and a field DNAPL from the Savannah River Site (SRS) M-Area DNAPL (PCE, trichloroethene [TCE], and maching oils). Interfacial properties for complex DNAPLs were time-dependent, a phenomenon not observed for PCE alone. Drainage capillary pressure-saturation curves are strongly influenced by interfacial properties. Therefore time-dependence will alter the nature of DNAPL migration and penetration. Results indicate that the time-dependence of PCE with relatively high Sudan IV dye concentrations is comparable to that of the field DNAPL. Previous DNAPL mobility experiments in which the DNAPL was dyed should be reviewed to determine whether time-dependent properties influenced the resutls. Dyes appear to make DNAPL more complex, and therefore a more realistic analog for field DNAPLs than single component DNAPLs.

  6. Colloidal Gold Nanocups with Orientation-Dependent Plasmonic Properties.

    PubMed

    Jiang, Ruibin; Qin, Feng; Liu, Yejing; Ling, Xing Yi; Guo, Jun; Tang, Minghua; Cheng, Si; Wang, Jianfang

    2016-08-01

    Colloidal gold nanocups are synthesized through single-vertex-initiated gold deposition on PbS nanooctahedrons and subsequent selective dissolution of the PbS component. They possess strong magnetic plasmon resonance and exhibit remarkable orientation-dependent plasmonic properties when deposited on flat substrates. They can also effectively couple s-polarized light into the interfacial region between the nanocup and substrate.

  7. Frequency and temperature dependence of dielectric properties of chicken meat

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Dielectric properties of chicken breast meat were measured with an open-ended coaxial-line probe between 200 MHz and 20 GHz at temperatures ranging from -20 degree C to +25 degree C. At a given temperature, the frequency dependence of the dielectric constant reveals two relaxations while those of th...

  8. Process depending morphology and resulting physical properties of TPU

    NASA Astrophysics Data System (ADS)

    Frick, Achim; Spadaro, Marcel

    2015-12-01

    Thermoplastic polyurethane (TPU) is a rubber like material with outstanding properties, e.g. for seal applications. TPU basically provides high strength, low frictional behavior and excellent wear resistance. Though, due to segmented structure of TPU, which is composed of hard segments (HSs) and soft segments (SSs), physical properties depend strongly on the morphological arrangement of the phase separated HSs at a certain ratio of HSs to SSs. It is obvious that the TPU deforms differently depending on its bulk morphology. Basically, the morphology can either consist of HSs segregated into small domains, which are well dispersed in the SS matrix or of few strongly phase separated large size HS domains embedded in the SS matrix. The morphology development is hardly ruled by the melt processing conditions of the TPU. Depending on the morphology, TPU provides quite different physical properties with respect to strength, deformation behavior, thermal stability, creep resistance and tribological performance. The paper deals with the influence of important melt processing parameters, such as temperature, pressure and shear conditions, on the resulting physical properties tested by tensile and relaxation experiments. Furthermore the morphology is studied employing differential scanning calorimeter (DSC), transmission light microscopy (TLM), scanning electron beam microscopy (SEM) and transmission electron beam microscopy (TEM) investigations. Correlations between processing conditions and resulting TPU material properties are elaborated. Flow and shear simulations contribute to the understanding of thermal and flow induced morphology development.

  9. Process depending morphology and resulting physical properties of TPU

    SciTech Connect

    Frick, Achim Spadaro, Marcel

    2015-12-17

    Thermoplastic polyurethane (TPU) is a rubber like material with outstanding properties, e.g. for seal applications. TPU basically provides high strength, low frictional behavior and excellent wear resistance. Though, due to segmented structure of TPU, which is composed of hard segments (HSs) and soft segments (SSs), physical properties depend strongly on the morphological arrangement of the phase separated HSs at a certain ratio of HSs to SSs. It is obvious that the TPU deforms differently depending on its bulk morphology. Basically, the morphology can either consist of HSs segregated into small domains, which are well dispersed in the SS matrix or of few strongly phase separated large size HS domains embedded in the SS matrix. The morphology development is hardly ruled by the melt processing conditions of the TPU. Depending on the morphology, TPU provides quite different physical properties with respect to strength, deformation behavior, thermal stability, creep resistance and tribological performance. The paper deals with the influence of important melt processing parameters, such as temperature, pressure and shear conditions, on the resulting physical properties tested by tensile and relaxation experiments. Furthermore the morphology is studied employing differential scanning calorimeter (DSC), transmission light microscopy (TLM), scanning electron beam microscopy (SEM) and transmission electron beam microscopy (TEM) investigations. Correlations between processing conditions and resulting TPU material properties are elaborated. Flow and shear simulations contribute to the understanding of thermal and flow induced morphology development.

  10. Electronic, vibrational, and superconducting properties of CaBeSi : First-principles calculations

    NASA Astrophysics Data System (ADS)

    Bersier, C.; Floris, A.; Sanna, A.; Profeta, G.; Continenza, A.; Gross, E. K. U.; Massidda, S.

    2009-03-01

    We report first-principles calculations on the normal and superconducting state of CaBexSi2-x (x=1) , in the framework of density-functional theory for superconductors. CaBeSi is isostructural and isoelectronic to MgB2 and this makes possible a direct comparison of the electronic and vibrational properties and the electron-phonon interaction of the two materials. Despite many similarities with MgB2 (e.g., σ and π bands at the Fermi level and an even larger density of states), according to our calculations CaBeSi has a very low critical temperature Tc≈0.4K consistent with the experiment. CaBeSi exhibits a complex gap structure, with three gaps at the Fermi level: besides the σ and π gaps (present also in MgB2 ), the appearance of a third gap is related to the anisotropy of the Coulomb repulsion, acting in different ways on the bonding and antibonding electronic π states.

  11. Effect of helium nanoclusters on the spectroscopic properties of embedded SF6: Ionization, excitation and vibration

    NASA Astrophysics Data System (ADS)

    Dehdashti-Jahromi, M.; Farrokhpour, H.

    2017-02-01

    Ionization and excitation energies, IR and Raman spectra of sulfur hexafluoride (SF6), located inside helium (He) nanoclusters with different sizes (SF6@Hen; n = 20, 40, 60), were calculated. The effect of the cluster size on the spectroscopic properties of the SF6 was investigated and found that the Hen-SF6 interaction in the He clusters with large number of atoms is small so that the ionization and absorption energies of SF6 are not affected while for small He nanoclusters the Hen-SF6 interaction is more important. The effect of Hen-SF6 interaction and deformation of the fragments on the photoelectron and absorption spectra of SF6@Hen were separated theoretically and discussed in details. It was deduced that the effect of the cluster size on the IR and Raman vibrational frequencies of the SF6 is negligible for the cluster size range considered in this work. Density functional theory (DFT) employing M06-2X functional and 6-31 + G(df) basis set were used for optimizing the structures of SF6@Hen. Symmetry adapted cluster-configuration interaction (SAC-CI) methodology, with the same basis set, were used to calculate the ionization and excitation energies of the SF6@Hen structures. Using the calculated ionization and absorption energies and their intensities, the photoelectron and absorption spectra of the considered SF6@Hen structures were simulated and compared with the experiment.

  12. Studies on Crystal Growth, Vibrational, Electronic Properties of Nonlinear Optical Crystal: Triglycine Phosphate

    NASA Astrophysics Data System (ADS)

    Meera, M. R.; Dipuna Das, C. N.; Bena Jothy, V.; Rayar, S. L.

    2016-10-01

    Nonlinear optics is a topic of much current interest that exhibits a great diversity. This is due to the technological potentials of certain nonlinear optical effects for photonic based technologies. Many NLO crystals grown by mixing amino acids with various organic and inorganic acids have been reported in the literature. Hence, glycine mixed semi-organic material will be of special interest as a fundamental building block to develop many complex crystals with improved NLO properties. In this context, the present work it is attempted to grow NLO active Triglycine phosphate [(NH2CH2COOH)3H3PO4](TGP) crystal from aqueous solution at room temperature by slow evaporation method. The geometry, intermolecular hydrogen bonding and harmonic vibrational wavenumbers of TGP was investigated with the help of B3LYP density functional theory (DFT) methods. Natural Bond Orbital (NBO) analysis confirms the occurrence of strong intermolecular N-H...O hydrogen bond. Second harmonic frequency generation was examined by Kurtz and Perry powder test. Theoretical first order hyperpolarizability value was calculated.

  13. Ab initio calculations of the vibrational and dielectric properties of PbSnTe alloys

    NASA Astrophysics Data System (ADS)

    Scolfaro, Luisa; Rezende Neto, A. R.; Leite Alves, H. W.; Petersen, J. E.; Myers, T. H.; Borges, P. D.

    Thermoelectric devices have promise in dealing with the challenges of the growing demand for alternative clean energy and Te-based materials well-known candidates for them. Recently, we have shown that the high values for the dielectric constant, together with anharmonic LA-TO coupling, reduces the lattice thermal conductivity and enhances the electronic conductivity in PbTe. Also, it was shown that by alloying this material with Se, the electronic conductivity of the alloys is also enhanced. But, it is not clear if the same occurs when alloying with Sn. We show, in this work, our ab initio results for the vibrational and dielectric properties of Pb1-xSnxTe alloys. The calculations were carried out by using the Density Functional Theory, and the alloys were described by both the Virtual Crystal Approximation and Cluster Expansion Method. Our results show that the anharmonic LA-TO coupling enhances and reach its maximum for Sn concentration values of 0.75, corresponding to the maximum value for the dielectric constant, which is higher than that obtained for PbTe

  14. Investigations on structural, vibrational and dielectric properties of nanosized Cu doped Mg-Zn ferrites

    NASA Astrophysics Data System (ADS)

    Yadav, Anand; Rajpoot, Rambabu; Dar, M. A.; Varshney, Dinesh

    2016-05-01

    Transition metal Cu2+ doped Mg-Zn ferrite [Mg0.5Zn0.5-xCuxFe2O4 (0.0 ≤ x ≤ 0.5)] were prepared by sol gel auto combustion (SGAC) method to probe the structural, vibrational and electrical properties. X-ray diffraction (XRD) pattern reveals a single-phase cubic spinel structure without the presence of any secondary phase corresponding to other structure. The average particle size of the parent Mg0.5Zn0.5Fe2O4 is found to be ~29.8 nm and is found to increase with Cu2+ doping. Progressive reduction in lattice parameter of Mg0.5Zn0.5Fe2O4 has been observed due to difference in ionic radii of cations with improved Cu doping. Spinel cubic structure is further confirmed by Raman spectroscopy. Small shift in Raman modes towards higher wave number has been observed in doped Mg-Zn ferrites. The permittivity and dielectric loss decreases at lower doping and increases at higher order doping of Cu2+.

  15. Structural, electronic and vibrational properties of few-layer 2H-and 1T-TaSe2

    DOE PAGES

    Yan, Jia -An; Dela Cruz, Mack A.; Cook, Brandon G.; ...

    2015-11-16

    Two-dimensional metallic transition metal dichalcogenides (TMDs) are of interest for studying phenomena such as charge-density wave (CDW) and superconductivity. Few-layer tantalum diselenides (TaSe2) are typical metallic TMDs exhibiting rich CDW phase transitions. However, a description of the structural, electronic and vibrational properties for different crystal phases and stacking configurations, essential for interpretation of experiments, is lacking. We present first principles calculations of structural phase energetics, band dispersion near the Fermi level, phonon properties and vibrational modes at the Brillouin zone center for different layer numbers, crystal phases and stacking geometries. Evolution of the Fermi surfaces as well as the phononmore » dispersions as a function of layer number reveals dramatic dimensionality effects in this CDW material. Lastly, our results indicate strong electronic interlayer coupling, detail energetically possible stacking geometries, and provide a basis for interpretation of Raman spectra.« less

  16. First-principles investigation of electronic, structural, and vibrational properties of a-Si3N4

    NASA Astrophysics Data System (ADS)

    Giacomazzi, Luigi; Umari, P.

    2009-10-01

    Using a density-functional scheme, we investigate the electronic, structural, and vibrational properties of amorphous silicon nitride. Through a Car-Parrinello molecular-dynamics simulation, we generate a model structure formed mainly by a network of SiN4 tetrahedra a large fraction of which are edge sharing. Only a small fraction of atoms are overcoordinated and undercoordinated. First, the structural properties such as angular distributions, atomic arrangements in first-neighbor shells, the neutron total structure factor, the radial distribution function, and pair-correlation functions are examined. Next, the electronic properties are analyzed by considering the quasiparticle density of states which is calculated through the GW method. Good agreement is found with experimental data when available. Successively, we focus on a range of vibrational spectra. First, the vibrational density of states is analyzed in terms of its decomposition into N and Si contributions. Then, we investigate the Born effective charge tensors, the high-frequency, and static dielectric constants and calculate the real and imaginary parts of the dielectric function in the infrared. Therefrom we obtain the infrared-absorption spectrum and the refractive index that are found to be in accord with experimental measurements. Moreover, we address the Raman spectrum which is compared with available experimental data. Electronic structure and vibrational properties of the point defects present in our model are also discussed. Density-functional and GW schemes appear to be appropriate for modeling materials based on silicon nitride. In particular, our modeling of silicon nitride achieved a successful level of comparison with experiments. This allows us to infer that a-Si3N4 features a high content of edge-sharing tetrahedra, which are absent in the crystalline phases of silicon nitride at ambient conditions.

  17. Effect of atomic vibrations in XANES: polarization-dependent damping of the fine structure at the Cu K-edge of (creat)2CuCl4.

    PubMed

    Šipr, Ondřej; Vackář, Jiří; Kuzmin, Alexei

    2016-11-01

    Polarization-dependent damping of the fine structure in the Cu K-edge spectrum of creatinium tetrachlorocuprate [(creat)2CuCl4] in the X-ray absorption near-edge structure (XANES) region is shown to be due to atomic vibrations. These vibrations can be separated into two groups, depending on whether the respective atoms belong to the same molecular block; individual molecular blocks can be treated as semi-rigid entities while the mutual positions of these blocks are subject to large mean relative displacements. The effect of vibrations can be efficiently included in XANES calculations by using the same formula as for static systems but with a modified free-electron propagator which accounts for fluctuations in interatomic distances.

  18. Temperature dependence of the low frequency dynamics of myoglobin. Measurement of the vibrational frequency distribution by inelastic neutron scattering.

    PubMed Central

    Cusack, S; Doster, W

    1990-01-01

    Inelastic neutron scattering spectra of myoglobin hydrated to 0.33 g water (D2O)/g protein have been measured in the low frequency range (1-150 cm-1) at various temperatures between 100 and 350 K. The spectra at low temperatures show a well-resolved maximum in the incoherent dynamic structure factor Sinc(q, omega) at approximately 25 cm-1 and no elastic broadening. This maximum becomes gradually less distinct above 180 K due to the increasing amplitude of quasielastic scattering which extends out to 30 cm-1. The vibrational frequency distribution derived independently at 100 and 180 K are very similar, suggesting harmonic behavior at these temperatures. This result has been used to separate the vibrational motion from the quasielastic motion at temperatures above 180 K. The form of the density of states of myoglobin is discussed in relation to that of other amorphous systems, to theoretical calculations of low frequency modes in proteins, and to previous observations by electron-spin relaxation of fractal-like spectral properties of proteins. The onset of quasielastic scattering above 180 K is indicative of a dynamic transition of the system and correlates with an anomalous increase in the atomic mean-squared displacements observed by Mössbauer spectroscopy (Parak, F., E. W. Knapp, and D. Kucheida. 1982. J. Mol. Biol. 161: 177-194.) and inelastic neutron scattering (Doster, W., S. Cusack, and W. Petry, 1989. Nature [Lond.]. 337: 754-756.) Similar behavior is observed for a hydrated powder of lysozyme suggesting that the low frequency dynamics of globular proteins have common features. PMID:2166599

  19. Temperature dependence of the vibrational spectra of acetanilide: Davydov solitons or Fermi coupling?

    NASA Astrophysics Data System (ADS)

    Johnston, Clifford T.; Swanson, Basil I.

    1985-03-01

    The unusual temperature dependence of the amide-I region in the IR spectrum of acetanilide (C 6H 5NHCOCH 3) has recently been attributed to a self-trapped Davydov-like soliton. The temperature dependence of the single-crystal Raman scattering, from acetanilide and its ND and 13CO substituted analogs in the phonon and internal mode regions has now been studied. The behavior of the amide-I region in the Raman spectra of the normal isotopic species is similar to that observed earlier in infrared studies. However, on the basis of results obtained from the ND and 13CO substituted species the unusual temperature dependence in the 1650 cm -1 region has been attributed to Fermi coupling of the amide-I fundamental and a combination band involving the in-plane NH deformation and a low-frequency torsional mode. As temperature is lowered, the strong blue-shift of the torsional mode results in a commensurate blue-shift in the combination level thereby increasing the Fermi coupling. Temperature tuning of the Fermi coupling results in the anomalous intensity changes observed in the IR and Raman spectra of the amide-I region for the normal isotopic species.

  20. FT-IR, FT-Raman, UV-visible, and NMR spectroscopy and vibrational properties of the labdane-type diterpene 13-epi-sclareol.

    PubMed

    Chain, Fernando E; Leyton, Patricio; Paipa, Carolina; Fortuna, Mario; Brandán, Silvia A

    2015-03-05

    In this work, FT-IR, FT-Raman, UV-Visible and NMR spectroscopies and density functional theory (DFT) calculations were employed to study the structural and vibrational properties of the labdane-type diterpene 13-epi-sclareol using the hybrid B3LYP method together with the 6-31G(∗) basis set. Three stable structures with minimum energy found on the potential energy curves (PES) were optimized, and the corresponding molecular electrostatic potentials, atomic charges, bond orders, stabilization energies and topological properties were computed at the same approximation level. The complete assignment of the bands observed in the vibrational spectrum of 13-epi-sclareol was performed taking into account the internal symmetry coordinates for the three structures using the scaled quantum mechanical force field (SQMFF) methodology at the same level of theory. In addition, the force constants were calculated and compared with those reported in the literature for similar compounds. The predicted vibrational spectrum and the calculated (1)H NMR and (13)C NMR chemical shifts are in good agreement with the corresponding experimental results. The theoretical UV-Vis spectra for the most stable structure of 13-epi-sclareol demonstrate a better correlation with the corresponding experimental spectrum. The study of the three conformers by means of the theory of atoms in molecules (AIM) revealed different H bond interactions and a strong dependence of the interactions on the distance between the involved atoms. Furthermore, the natural bond orbital (NBO) calculations showed the characteristics of the electronic delocalization for the two six-membered rings with chair conformations.

  1. Structural stability, vibrational, and bonding properties of potassium 1, 1′-dinitroamino-5, 5′-bistetrazolate: An emerging green primary explosive

    SciTech Connect

    Yedukondalu, N.; Vaitheeswaran, G.

    2015-08-14

    Potassium 1,1′-dinitroamino-5,5′-bistetrazolate (K{sub 2}DNABT) is a nitrogen rich (50.3% by weight, K{sub 2}C{sub 2}N{sub 12}O{sub 4}) green primary explosive with high performance characteristics, namely, velocity of detonation (D = 8.33 km/s), detonation pressure (P = 31.7 GPa), and fast initiating power to replace existing toxic primaries. In the present work, we report density functional theory (DFT) calculations on structural, equation of state, vibrational spectra, electronic structure, and absorption spectra of K{sub 2}DNABT. We have discussed the influence of weak dispersive interactions on structural and vibrational properties through the DFT-D2 method. We find anisotropic compressibility behavior (bdependent structural properties. The predicted equilibrium bulk modulus reveals that K{sub 2}DNABT is softer than toxic lead azide and harder than the most sensitive cyanuric triazide. A complete assignment of all the vibrational modes has been made and compared with the available experimental results. The calculated zone center IR and Raman frequencies show a blue-shift which leads to a hardening of the lattice upon compression. In addition, we have also calculated the electronic structure and absorption spectra using recently developed Tran Blaha-modified Becke Johnson potential. It is found that K{sub 2}DNABT is a direct band gap insulator with a band gap of 3.87 eV and the top of the valence band is mainly dominated by 2p-states of oxygen and nitrogen atoms. K{sub 2}DNABT exhibits mixed ionic (between potassium and tetrazolate ions) and covalent character within tetrazolate molecule. The presence of ionic bonding suggests that the investigated compound is relatively stable and insensitive than covalent primaries. From the calculated absorption spectra, the material is found to decompose under ultra-violet light irradiation.

  2. Size-dependent geometrically nonlinear free vibration analysis of fractional viscoelastic nanobeams based on the nonlocal elasticity theory

    NASA Astrophysics Data System (ADS)

    Ansari, R.; Faraji Oskouie, M.; Gholami, R.

    2016-01-01

    In recent decades, mathematical modeling and engineering applications of fractional-order calculus have been extensively utilized to provide efficient simulation tools in the field of solid mechanics. In this paper, a nonlinear fractional nonlocal Euler-Bernoulli beam model is established using the concept of fractional derivative and nonlocal elasticity theory to investigate the size-dependent geometrically nonlinear free vibration of fractional viscoelastic nanobeams. The non-classical fractional integro-differential Euler-Bernoulli beam model contains the nonlocal parameter, viscoelasticity coefficient and order of the fractional derivative to interpret the size effect, viscoelastic material and fractional behavior in the nanoscale fractional viscoelastic structures, respectively. In the solution procedure, the Galerkin method is employed to reduce the fractional integro-partial differential governing equation to a fractional ordinary differential equation in the time domain. Afterwards, the predictor-corrector method is used to solve the nonlinear fractional time-dependent equation. Finally, the influences of nonlocal parameter, order of fractional derivative and viscoelasticity coefficient on the nonlinear time response of fractional viscoelastic nanobeams are discussed in detail. Moreover, comparisons are made between the time responses of linear and nonlinear models.

  3. Momentum dependences of charmonium properties from lattice QCD

    NASA Astrophysics Data System (ADS)

    Ding, Heng-Tong

    2013-05-01

    Charmonia produced in initial hard parton scatterings during heavy ion collisions move with respect to the medium rather than flow with the medium. Lattice studies suggest that charmonium bound states at the rest are dissociated at T≳1.5Tc. We present results on momentum dependences of charmonium properties in a hot medium from lattice QCD Monte Carlo simulations. The dispersion relation of the screening mass and the change of correlation and spectral functions at various temperatures and momenta are discussed.

  4. High-pressure compressibility and vibrational properties of (Ca,Mn)CO 3

    SciTech Connect

    Liu, Jin; Caracas, Razvan; Fan, Dawei; Bobocioiu, Ema; Zhang, Dongzhou; Mao, Wendy L.

    2016-12-01

    Knowledge of potential carbon carriers such as carbonates is critical for our understanding of the deep-carbon cycle and related geological processes within the planet. Here we investigated the high-pressure behavior of (Ca,Mn)CO3 up to 75 GPa by synchrotron single-crystal X-ray diffraction, laser Raman spectroscopy, and theoretical calculations. MnCO3-rich carbonate underwent a structural phase transition from the CaCO3-I structure into the CaCO3-VI structure at 45–48 GPa, while CaCO3-rich carbonate transformed into CaCO3-III and CaCO3-VI at approximately 2 and 15 GPa, respectively. The equation of state and vibrational properties of MnCO3-rich and CaCO3-rich carbonates changed dramatically across the phase transition. The CaCO3-VI-structured CaCO3-rich and MnCO3-rich carbonates were stable at room temperature up to at least 53 and 75 GPa, respectively. The addition of smaller cations (e.g., Mn2+, Mg2+, and Fe2+) can enlarge the stability field of the CaCO3-I phase as well as increase the pressure of the structural transition into the CaCO3-VI phase.

  5. Tunable Passive Vibration Suppressor

    NASA Technical Reports Server (NTRS)

    Boechler, Nicholas (Inventor); Dillon, Robert Peter (Inventor); Daraio, Chiara (Inventor); Davis, Gregory L. (Inventor); Shapiro, Andrew A. (Inventor); Borgonia, John Paul C. (Inventor); Kahn, Daniel Louis (Inventor)

    2016-01-01

    An apparatus and method for vibration suppression using a granular particle chain. The granular particle chain is statically compressed and the end particles of the chain are attached to a payload and vibration source. The properties of the granular particles along with the amount of static compression are chosen to provide desired filtering of vibrations.

  6. Conductive magnetorheological elastomer: fatigue dependent impedance-mechanic coupling properties

    NASA Astrophysics Data System (ADS)

    Wang, Yu; Xuan, Shouhu; Ge, Lin; Wen, Qianqian; Gong, Xinglong

    2017-01-01

    This work investigated the relationship between the impedance properties and dynamic mechanical properties of magnetorheological elastomers (MREs) under fatigue loading. The storage modulus and the impedance properties of MREs were highly influenced by the pressure and magnetic field. Under the same experimental condition, the two characteristics exhibited similar fatigue dependent change trends. When pressure was smaller than 10 N, the capacitance of MRE could be divided into four sections with the increase of the cyclic numbers. The relative equivalent circuit model was established to fit the experimental results of the impedance spectra. Each parameter of circuit element reflected the change of fatigue loading, relative microstructure of MRE, MRE-electrode interface layer, respectively. Based on the above analysis, the real-time and nondestructive impedance method was demonstrated to be high potential on detecting the fatigue of the MRE device.

  7. Temperature-Dependent Dielectric Properties of Al/Epoxy Nanocomposites

    NASA Astrophysics Data System (ADS)

    Wang, Zijun; Zhou, Wenying; Sui, Xuezhen; Dong, Lina; Cai, Huiwu; Zuo, Jing; Chen, Qingguo

    2016-06-01

    Broadband dielectric spectroscopy was carried out to study the transition in electrical properties of Al/epoxy nanocomposites over the frequency range of 1-107 Hz and the temperature range of -20°C to 200°C. The dielectric permittivity, dissipation factor, and electrical conductivity of the nanocomposites increased with temperature and showed an abrupt increase around the glass transition temperature ( T g). The results clearly reveal an interesting transition of the electrical properties with increasing temperature: insulator below 70°C, conductor at about 70°C. The behavior of the transition in electrical properties of the nanocomposites was explored at different temperatures. The presence of relaxation peaks in the loss tangent and electric modulus spectra of the nanocomposites confirms that the chain segmental dynamics of the polymer is accompanied by the absorption of energy given to the system. It is suggested that the temperature-dependent transition of the electric properties in the nanocomposite is closely associated with the α-relaxation. The large increase in the dissipation factor and electric conductivity depends on the direct current conduction of thermally activated charge carriers resulting from the epoxy matrix above T g.

  8. Feasibility of controlling speed-dependent low-frequency brake vibration amplification by modulating actuation pressure

    NASA Astrophysics Data System (ADS)

    Sen, Osman Taha; Dreyer, Jason T.; Singh, Rajendra

    2014-12-01

    In this article, a feasibility study of controlling the low frequency torque response of a disc brake system with modulated actuation pressure (in the open loop mode) is conducted. First, a quasi-linear model of the torsional system is introduced, and analytical solutions are proposed to incorporate the modulation effect. Tractable expressions for three different modulation schemes are obtained, and conditions that would lead to a reduction in the oscillatory amplitudes are identified. Second, these conditions are evaluated with a numerical model of the torsional system with clearance nonlinearity, and analytical solutions are verified in terms of the trends observed. Finally, a laboratory experiment with a solenoid valve is built to modulate actuation pressure with a constant duty cycle, and time-frequency domain data are acquired. Measurements are utilized to assess analytical observations, and all methods show that the speed-dependent brake torque amplitudes can be altered with an appropriate modulation of actuation pressure.

  9. Local structure and vibrational properties of alpha-Pu, alpha-Uand the alpha-U charge density wave

    SciTech Connect

    Nelson, E.J.; Allen, P.G.; Blobaum, K.J.M.; Wall, W.A.; Booth, C.H.

    2004-08-10

    The local atomic environment and vibrational properties of atoms in monoclinic pure {alpha}-plutonium as well as orthorhombic pure a-uranium and its low-temperature charge-density-wave (CDW) modulation are examined by extended x-ray absorption fine structure spectroscopy (EXAFS). Pu L{sub III}-edge and U L{sub III}-edge EXAFS data measured at low temperatures verify the crystal structures of {alpha}-U and {alpha}-Pu samples previously determined by x-ray diffraction and neutron scattering. Debye-Waller factors from temperature-dependent EXAFS measurements are fit with a correlated Debye model. The observed Pu-Pu bond correlated Debye temperature of {theta}{sub cD}({alpha}-Pu) = 162 {+-} 5 K for the pure {alpha}-Pu phase agrees with our previous measurement of the correlated Debye temperature of the gallium-containing {alpha}{prime}-Pu phase in a mixed phase 1.9 at% Ga-doped {alpha}{prime}-Pu/{delta}-Pu alloy. The temperature dependence of the U-U nearest neighbor Debye-Waller factor exhibits a sharp discontinuity in slope near T{sub CDW} = 43 K, the transition temperature at which the charge-density wave (CDW) in {alpha}-U condenses from a soft phonon mode along the (100) direction. Our measurement of the CDW using EXAFS is the first observation of the structure of the CDW in polycrystalline {alpha}-U. The different temperature dependence of the Debye-Waller factor for T < T{sub CDW} can be modeled by the change in bond length distributions resulting from condensation of the charge density wave. For T > T{sub CDW}, the observed correlated Debye temperature of {theta}{sub cD}({alpha}-U) = 199 {+-} 3 K is in good agreement with other measurements of the Debye temperature for polycrystalline {alpha}-U. CDW structural models fit to the {alpha}-U EXAFS data support a squared CDW at the lowest temperatures, with a displacement amplitude of {var_epsilon} = 0.05 {+-} 0.02 {angstrom}.

  10. Local Structure and Vibrational Properties of alpha-Pu, alpha-U, and the alpha-U Charge Density Wave

    SciTech Connect

    Nelson, E J; Allen, P G; Blobaum, K M; Wall, M A; Booth, C H

    2004-08-10

    The local atomic environment and vibrational properties of atoms in monoclinic pure {alpha}-plutonium as well as orthorhombic pure {alpha}-uranium and its low-temperature charge-density-wave (CDW) modulation are examined by extended x-ray absorption fine structure spectroscopy (EXAFS). Pu L{sub III}-edge and U L{sub III}-edge EXAFS data measured at low temperatures verify the crystal structures of {alpha}-U and {alpha}-Pu samples previously determined by x-ray diffraction and neutron scattering. Debye-Waller factors from temperature-dependent EXAFS measurements are fit with a correlated Debye model. The observed Pu-Pu bond correlated Debye temperature of {theta}{sub cD}({alpha}-Pu) = 162 {+-} 5 K for the pure {alpha}-Pu phase agrees with our previous measurement of the correlated Debye temperature of the gallium-containing {alpha}'-Pu phase in a mixed phase 1.9 at% Ga-doped {alpha}'-Pu/{delta}-Pu alloy. The temperature dependence of the U-U nearest neighbor Debye-Waller factor exhibits a sharp discontinuity in slope near T{sub CDW} = 43 K, the transition temperature at which the charge-density wave (CDW) in {alpha}-U condenses from a soft phonon mode along the (100) direction. Our measurement of the CDW using EXAFS is the first observation of the structure of the CDW in polycrystalline {alpha}-U. The different temperature dependence of the Debye-Waller factor for T < T{sub CDW} can be modeled by the change in bond length distributions resulting from condensation of the charge density wave. For T > T{sub CDW}, the observed correlated Debye temperature of {theta}{sub cD}({alpha}-U) = 199 {+-} 3 K is in good agreement with other measurements of the Debye temperature for polycrystalline {alpha}-U. CDW structural models fit to the {alpha}-U EXAFS data support a squared CDW at the lowest temperatures, with a displacement amplitude of {var_epsilon} = 0.05 {+-} 0.02 {angstrom}.

  11. Experimental and DFT studies of (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline: electronic and vibrational properties.

    PubMed

    Sun, Wenqi; Yuan, Guozan; Liu, Jingxin; Ma, Li; Liu, Chengbu

    2013-04-01

    The title molecule (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline (DPEQ) was synthesized and characterized by FT-IR, UV-vis, NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results indicate that the theoretical vibrational frequencies, 1H and 13C NMR chemical shift values show good agreement with experimental data. The electronic properties like UV-vis spectral analysis and HOMO-LUMO analysis of DPEQ have been reported and compared with experimental data. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP).

  12. Experimental and DFT studies of (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline: Electronic and vibrational properties

    NASA Astrophysics Data System (ADS)

    Sun, Wenqi; Yuan, Guozan; Liu, Jingxin; Ma, Li; Liu, Chengbu

    2013-04-01

    The title molecule (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline (DPEQ) was synthesized and characterized by FT-IR, UV-vis, NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results indicate that the theoretical vibrational frequencies, 1H and 13C NMR chemical shift values show good agreement with experimental data. The electronic properties like UV-vis spectral analysis and HOMO-LUMO analysis of DPEQ have been reported and compared with experimental data. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP).

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

    SciTech Connect

    Ji, Pengfei; Zhang, Yuwen; Yang, Mo

    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.

  14. Structural and vibrational properties of α-MoO3 from van der Waals corrected density functional theory calculations

    NASA Astrophysics Data System (ADS)

    Ding, Hong; Ray, Keith G.; Ozolins, Vidvuds; Asta, Mark

    2012-01-01

    Structural and vibrational properties of α-MoO3 are studied employing two recently proposed methodologies for incorporating van der Waals (vdW) contributions in density functional theory (DFT) based calculations. The DFT-D2 [S. Grimme, J. Comput. Chem.JCCHDD0192-865110.1002/jcc.20495 27, 1787 (2006)] and optB88 vdW-DFT [J. Klimeš , J. Phys.: Condens. MatterPRBMDO0953-898410.1088/0953-8984/22/2/022201 22, 022201 (2010)] methods are shown to give rise to increased accuracy in predicted lattice parameters, relative to conventional DFT methods. Calculated vibrational frequencies agree with measurements to within 5% and 10% for modes involving bonded and nonbonded interactions in this compound, respectively.

  15. Stance- and locomotion-dependent processing of vibration-induced proprioceptive inflow from multiple muscles in humans.

    PubMed

    Courtine, Grégoire; De Nunzio, Alessandro Marco; Schmid, Micaela; Beretta, Maria Vittoria; Schieppati, Marco

    2007-01-01

    We performed a whole-body mapping study of the effect of unilateral muscle vibration, eliciting spindle Ia firing, on the control of standing and walking in humans. During quiet stance, vibration applied to various muscles of the trunk-neck system and of the lower limb elicited a significant tilt in whole body postural orientation. The direction of vibration-induced postural tilt was consistent with a response compensatory for the illusory lengthening of the stimulated muscles. During walking, trunk-neck muscle vibration induced ample deviations of the locomotor trajectory toward the side opposite to the stimulation site. In contrast, no significant modifications of the locomotor trajectory could be detected when vibrating various muscles of the lower as well as upper limb. The absence of correlation between the effects of muscle vibration during walking and standing dismisses the possibility that vibration-induced postural changes can account for the observed deviations of the locomotor trajectory during walking. We conclude that the dissimilar effects of trunk-neck and lower limb muscle vibration during walking and standing reflect a general sensory-motor plan, whereby muscle Ia input is processed according to both the performed task and the body segment from which the sensory inflow arises.

  16. The Dependence of Quenching Rate Coefficients for Singlet and Triplet States of n2 and o2 on Vibrational and Translational Temperatures

    NASA Astrophysics Data System (ADS)

    Kirillov, Andrey

    We apply Landau-Zener and Rosen-Zener approximations to obtain analytical formulas for the calculation of quenching rate coefficients of electronically excited states of N2 and O2. This method has allowed us to estimate contributions of intramolecular and intermolecular electron energy transfer processes in the quenching. Using a modified Treanor distribution on vibrational levels for in ground state molecules we have investigated an influence of the vibrational excitation on the rate coefficients. Special attention is paid to energy transfer processes related with the afterglow in laboratory discharges. It is found that there is the influence of vibrational temperature on the coefficients. A dependence of the rate coefficients on translational temperature is studied for few states of N2 and O2. It is shown that for some states there is good agreement of results of theoretical calculations with available experimental data.

  17. Effect of flexibility on liquid-vapor coexistence and surface properties of tangent linear vibrating square well chains in two and three dimensions.

    PubMed

    Chapela, Gustavo A; Díaz-Herrera, Enrique; Armas-Pérez, Julio C; Quintana-H, Jacqueline

    2013-06-14

    The effect of flexibility on liquid-vapor and interfacial properties of tangent linear vibrating square well chains is studied. Surface tension, orthobaric densities, vapor pressures, and interfacial thicknesses are reported and analyzed using corresponding states principles. Discontinuous molecular dynamics simulations in two and three dimensions are performed on rigid tangent linear vibrating square well chains of different lengths. In the case of two dimensions, simulation results of completely flexible tangent linear vibrating square well chains are also reported. Properties are calculated for chains of 2-12 monomers. Rigidity is controlled by trapping the first and last monomer in the chain in a vibrating well at half of the distance of the whole chain. Critical property values are reported as obtained from orthobaric densities, surface tensions, and vapor pressures. For the fully flexible chains, the critical temperatures increase with chain length but the effect saturates. In contrast, the critical temperatures increase for the rigid chains until no more critical point is found.

  18. Concentration dependent spectroscopic properties of Sm3+ doped borophosphate glasses

    NASA Astrophysics Data System (ADS)

    Vijayakumar, R.; Marimuthu, K.

    2015-07-01

    A new series of Sm3+ doped borophosphate glasses 50B2O3 + 20Li2CO3 + 10ZnO + 9SrCO3 + (11 - x)P2O5 + xSm2O3 (x = 0.1, 0.25, 0.5, 1 and 2 in wt%) have been prepared by following melt quenching technique. The structural and optical properties of the prepared glasses were characterized through XRD, FTIR, absorption, luminescence and decay spectral measurements. The XRD spectrum exhibit broad diffusion at lower angles which reveal the amorphous nature and the presence of various functional groups such as Psbnd Osbnd P bonds, Bsbnd O vibrations in BO3 units and Psbnd OH and Bsbnd OH bonds in the title glasses were confirmed through the FTIR spectra. The nature of the metal-ligand bonding and the electronic band structure has been investigated using the absorption spectra. The Judd-Ofelt (JO) intensity parameters (Ω2, Ω4 and Ω6) were evaluated from the JO theory using the refractive index and the experimental oscillator strength values. The emission spectra exhibit four emission bands in the visible region corresponding to the 4G5/2 → 6H5/2, 4G5/2 → 6H7/2, 4G5/2 → 6H9/2 and 4G5/2 → 6H11/2 transitions by monitoring an excitation wavelength at 403 nm. The emission spectra have been characterized through Commission International de I'Eclairage (CIE) 1931 chromaticity diagram to explore the dominant emission from the studied glasses. The radiative parameters such as transition probability (AR), branching ratios (βR) and stimulated emission cross-section ( σPE) were obtained for the emission transitions using JO parameters and the results were discussed and compared with the reported literature.

  19. Measurement of Thermal Dependencies of PBG Fiber Properties

    SciTech Connect

    Laouar, Rachik

    2011-07-06

    Photonic crystal fibers (PCFs) represent a class of optical fibers which have a wide spectrum of applications in the telecom and sensing industries. Currently, the Advanced Accelerator Research Department at SLAC is developing photonic bandgap particle accelerators, which are photonic crystal structures with a central defect used to accelerate electrons and achieve high longitudinal electric fields. Extremely compact and less costly than the traditional accelerators, these structures can support higher accelerating gradients and will open a new era in high energy physics as well as other fields of science. Based on direct laser acceleration in dielectric materials, the so called photonic band gap accelerators will benefit from mature laser and semiconductor industries. One of the key elements to direct laser acceleration in hollow core PCFs, is maintaining thermal and structural stability. Previous simulations demonstrate that accelerating modes are sensitive to the geometry of the defect region and the variations in the effective index. Unlike the telecom modes (for which over 95% of the energy propagates in the hollow core) most of the power of these modes is located in the glass at the periphery of the central hole which has a higher thermal constant than air ({gamma}{sub SiO{sub 2}} = 1.19 x 10{sup -6} 1/K, {gamma}{sub air} = -9 x 10{sup -7} 1/K with {gamma} = dn/dT). To fully control laser driven acceleration, we need to evaluate the thermal and structural consequences of such modes on the PCFs. We are conducting series of interferometric tests to quantify the dependencies of the HC-633-02 (NKT Photonics) propagation constant (k{sub z}) on temperature, vibration amplitude, stress and electric field strength. In this paper we will present the theoretical principles characterizing the thermal behavior of a PCF, the measurements realized for the fundamental telecom mode (TE{sub 00}), and the experimental demonstration of TM-like mode propagation in the HC-633

  20. On modeling the pressure-dependent photoisomerization of trans-stilbene by including slow intramolecular vibrational energy redistribution.

    PubMed

    Weston, Ralph E; Barker, John R

    2006-06-29

    Experimental data for the photoisomerization of trans-stilbene (S(1)) in thermal bath gases at pressures up to 20 bar obtained previously by Meyer, Schroeder, and Troe (J. Phys. Chem. A 1999, 103, 10528-10539) are modeled by using a full collisional-reaction master equation that includes non-RRKM (Rice-Ramsperger-Kassel-Marcus) effects due to slow intramolecular vibrational energy redistribution (IVR). The slow IVR effects are modeled by incorporating the theoretical results obtained recently by Leitner et al. (J. Phys. Chem. A 2003, 107, 10706-10716), who used the local random matrix theory. The present results show that the experimental rate constants of Meyer et al. are described to within about a factor of 2 over much of the experimental pressure range. However, a number of assumptions and areas of disagreement will require further investigation. These include a discrepancy between the calculated and experimental thermal rate constants near zero pressure, a leveling off of the experimental rate constants that is not predicted by theory and which depends on the identity of the collider gas, the need to use rate constants for collision-induced IVR that are larger than the estimated total collision rate constants, and the choice of barrier-crossing frequency. Despite these unsettled issues, the theory of Leitner et al. shows great promise for accounting for possible non-RRKM effects in an important class of reactions.

  1. The influence of a 5-wk whole body vibration on electrophysiological properties of rat hindlimb spinal motoneurons.

    PubMed

    Baczyk, M; Hałuszka, A; Mrówczyński, W; Celichowski, J; Krutki, P

    2013-06-01

    The study aimed at determining the influence of a whole body vibration (WBV) on electrophysiological properties of spinal motoneurons. The WBV training was performed on adult male Wistar rats, 5 days a week, for 5 wk, and each daily session consisted of four 30-s runs of vibration at 50 Hz. Motoneuron properties were investigated intracellularly during experiments on deeply anesthetized animals. The experimental group subjected to the WBV consisted of seven rats, and the control group of nine rats. The WBV treatment induced no significant changes in the passive membrane properties of motoneurons. However, the WBV-evoked adaptations in excitability and firing properties were observed, and they were limited to fast-type motoneurons. A significant decrease in rheobase current and a decrease in the minimum and the maximum currents required to evoke steady-state firing in motoneurons were revealed. These changes resulted in a leftward shift of the frequency-current relationship, combined with an increase in slope of this curve. The functional relevance of the described adaptive changes is the ability of fast motoneurons of rats subjected to the WBV to produce series of action potentials at higher frequencies in a response to the same intensity of activation. Previous studies proved that WBV induces changes in the contractile parameters predominantly of fast motor units (MUs). The data obtained in our experiment shed a new light to possible explanation of these results, suggesting that neuronal factors also play a substantial role in MU adaptation.

  2. Pressure Dependent Electronic Properties of Organic Semiconductors from First Principles

    NASA Astrophysics Data System (ADS)

    Knuth, Franz; Carbogno, Christian; Blum, Volker; Scheffler, Matthias

    2015-03-01

    The electronic properties of organic semiconductors typically exhibit a significant dependence on the strain, stress, and pressure. In this contribution, we present the theoretical background, assessment of approximations, and results of electronic and transport properties in the framework of density-functional theory. Our implementation considers the analytical strain derivatives (stress tensor) including the contributions that stem from (a) van-der-Waals interactions and (b) the Fock-exchange in hybrid functionals. We validate our approach by investigating the geometric and electronic changes that occur in polyacetylene and anthracene under hydrostatic pressure. We show that the fraction of exact exchange included in the calculations is critical - and non-trivial to choose - for a correct description of these systems. Furthermore, we point out trends for the electrical conductivity under pressure and identify the dominant charge carriers and transport directions.

  3. Shape-Dependent Nonlinear Optical Properties of Anisotropic Gold Nanoparticles.

    PubMed

    Hua, Yi; Chandra, Kavita; Dam, Duncan Hieu M; Wiederrecht, Gary P; Odom, Teri W

    2015-12-17

    This Letter reports the shape-dependent third-order nonlinear optical properties of anisotropic gold nanoparticles. We characterized the nonlinear absorption coefficients of nanorods, nanostars, and nanoshells using femtosecond Z-scan measurements. By comparing nanoparticle solutions with a similar linear extinction at the laser excitation wavelength, we separated shape effects from that of the localized surface plasmon wavelength. We found that the nonlinear response depended on particle shape. Using pump-probe spectroscopy, we measured the ultrafast transient response of nanoparticles, which supported the strong saturable absorption observed in nanorods and weak nonlinear response in nanoshells. We found that the magnitude of saturable absorption as well as the ultrafast spectral responses of nanoparticles were affected by the linear absorption of the nanoparticles.

  4. Concentration-dependent correlated scattering properties of Intralipid 20% dilutions.

    PubMed

    Raju, Michael; Unni, Sujatha Narayanan

    2017-02-01

    Dilutions of Intralipid 20% are widely used as optical phantoms for mimicking scattering properties of turbid media such as tissues. One of the frequently used methodologies for quantifying the scattering coefficient and anisotropy of Intralipid 20% is the use of single-particle Mie scattering theory, which in fact is not valid for nontenuous media. Hence, two methodologies consisting of analytical wave theory and effective medium theory, incorporating particle size distribution and concentration-dependent correlated scattering phenomena, are used to estimate the effective scattering coefficient and anisotropy of Intralipid 20% dilutions (1%-100% v/v) from 380 to 1000 nm.

  5. Temperature-dependent dielectric properties of a thermoplastic gelatin

    NASA Astrophysics Data System (ADS)

    Landi, Giovanni; Neitzert, Heinz C.; Sorrentino, Andrea

    2016-05-01

    The frequency and the temperature dependence of the dielectric properties of a thermoplastic gelatin based bio-material have been investigated. At lower frequencies the dielectric response is strongly affected by charge carrier accumulation at the electrodes which modifies the dominating hopping conduction mechanism. The variation of the ac conductivity with frequency obeys a Jonscher type power law except for a small deviation in the low frequency range due to the electrode polarization effect. The master curve of the ac conductivity data shows that the conductivity relaxation of the gelatin is temperature independent.

  6. Prevention of Carbody Vibration of Railway Vehicles Induced by Imbalanced Wheelsets with Displacement-Dependent Rubber Bush

    NASA Astrophysics Data System (ADS)

    Tomioka, Takahiro; Takigami, Tadao; Fukuyama, Atsushi; Suzuki, Takashi

    This paper discusses the issue of carbody excitation of railway vehicles due to rotation of imbalanced wheelsets and proposes a simple and cost-effective countermeasure. The basic mechanisms of the carbody excitation are first described, then a displacement-dependent rubber bush, which is used for the connection between bogie frame and carbody, is proposed. The displacement-dependent property is realized by introducing a small gap between the rubber and the inner fixture, and the transmission of excitation force with high-frequency and small displacement are isolated by the gap. The small gap can be created naturally just by skipping the bonding process of rubber and inner fixture, so it is very simple and cost-effective countermeasure against this issue. The stiffness property can be tailored to meet the requirements from motional properties of the bogie by applying a Finite Element Analysis (FEA). The effectiveness and validity of the displacement-dependent rubber bushes applied for traction links are investigated and confirmed by both numerical calculation and excitation test using a full-scale test vehicle in the rolling stock testing plant.

  7. Temperature-dependent deliquescent and efflorescent properties of methanesulfonate sodium studied by ATR-FTIR spectroscopy.

    PubMed

    Zeng, Guang; Kelley, Judas; Kish, J Duncan; Liu, Yong

    2014-01-23

    Modeling of aerosols and cloud formation processes in the marine boundary layer (MBL) require extensive data on hygroscopic properties of relevant methanesulfonate particles, which are currently scarce. In this work, methanesulfonate sodium (CH3SO3Na, MSA-Na), the most abundant methanesulfonate salt, was selected, and its deliquescent and efflorescent properties at temperatures relevant to the lower troposphere were studied using an ATR-FTIR flow system. To validate the approach, we investigated hygroscopic properties of NaCl particles, and our measured deliquescent relative humidity (DRH) and efflorescent relative humidity (ERH) of the NaCl particles obtained from the changes in integrated absorbance of water peaks in infrared spectra agreed with literature data well. We then reported DRH and ERH of MSA-Na particles as a function of temperature for the first time using both the changes in integrated absorbance of water peaks and the changes in peak position and shape of CH3SO3(-) symmetric and asymmetric vibrational modes. Our experiments showed that MSA-Na particles present quite different temperature-dependent hygroscopic behaviors from NaCl. Both the DRH and ERH of MSA-Na particles increase with decreasing temperatures. Due to the significant differences in temperature-dependent DRH and ERH, NaCl particles, if processed in MBL by methanesulfonic acid, are expected to deliquesce slightly earlier during a hydration process but effloresce at a much earlier stage during a dehydration process, especially at lower temperatures. This could considerably influence phase, size, and water content of sea salt aerosols and consequently their reactivity, lifetime, and impacts on atmospheric chemistry and climate systems.

  8. Thermodynamic properties and equations of state for Ag, Al, Au, Cu and MgO using a lattice vibrational method

    NASA Astrophysics Data System (ADS)

    Jacobs, M.; Schmid-Fetzer, R.

    2012-04-01

    A prerequisite for the determination of pressure in static high pressure measurements, such as in diamond anvil cells is the availability of accurate equations of state for reference materials. These materials serve as luminescence gauges or as X-ray gauges and equations of state for these materials serve as secondary pressure scales. Recently, successful progress has been made in the development of consistency between static, dynamic shock-wave and ultrasonic measurements of equations of state (e.g. Dewaele et al. Phys. Rev. B70, 094112, 2004, Dorogokupets and Oganov, Doklady Earth Sciences, 410, 1091-1095, 2006, Holzapfel, High Pressure Research 30, 372-394, 2010) allowing testing models to arrive at consistent thermodynamic descriptions for X-ray gauges. Apart from applications of metallic elements in high-pressure work, thermodynamic properties of metallic elements are also of mandatory interest in the field of metallurgy for studying phase equilibria of alloys, kinetics of phase transformation and diffusion related problems, requiring accurate thermodynamic properties in the low pressure regime. Our aim is to develop a thermodynamic data base for metallic alloy systems containing Ag, Al, Au, Cu, Fe, Ni, Pt, from which volume properties in P-T space can be predicted when it is coupled to vibrational models. This mandates the description of metallic elements as a first step aiming not only at consistency in the pressure scales for the elements, but also at accurate representations of thermodynamic properties in the low pressure regime commonly addressed in metallurgical applications. In previous works (e.g. Jacobs and de Jong, Geochim. Cosmochim. Acta, 71, 3630-3655, 2007, Jacobs and van den Berg, Phys. Earth Planet. Inter., 186, 36-48, 2011) it was demonstrated that a lattice vibrational framework based on Kieffer's model for the vibrational density of states, is suitable to construct a thermodynamic database for Earth mantle materials. Such a database aims at

  9. Thermodynamic properties of water in the lattice gas model with consideration of the vibrational motions of molecules

    NASA Astrophysics Data System (ADS)

    Titov, S. V.; Tovbin, Yu. K.

    2016-11-01

    A molecular model developed earlier for a polar fluid within the lattice gas model is supplemented by considering the vibrational motions of molecules using water as an example. A combination of point dipole and Lennard-Jones potentials from SPC parametrization is chosen as the force field model for the molecule. The main thermodynamic properties of liquid water (density, internal energy, and entropy) are studied as functions of temperature. There is qualitative agreement between the calculation results and the experimental data. Ways of refining the molecular theory are discussed.

  10. Shape-dependent light scattering properties of subwavelength silicon nanoblocks.

    PubMed

    Ee, Ho-Seok; Kang, Ju-Hyung; Brongersma, Mark L; Seo, Min-Kyo

    2015-03-11

    We explore the shape-dependent light scattering properties of silicon (Si) nanoblocks and their physical origin. These high-refractive-index nanostructures are easily fabricated using planar fabrication technologies and support strong, leaky-mode resonances that enable light manipulation beyond the optical diffraction limit. Dark-field microscopy and a numerical modal analysis show that the nanoblocks can be viewed as truncated Si waveguides, and the waveguide dispersion strongly controls the resonant properties. This explains why the lowest-order transverse magnetic (TM01) mode resonance can be widely tuned over the entire visible wavelength range depending on the nanoblock length, whereas the wavelength-scale TM11 mode resonance does not change greatly. For sufficiently short lengths, the TM01 and TM11 modes can be made to spectrally overlap, and a substantial scattering efficiency, which is defined as the ratio of the scattering cross section to the physical cross section of the nanoblock, of ∼9.95, approaching the theoretical lowest-order single-channel scattering limit, is achievable. Control over the subwavelength-scale leaky-mode resonance allows Si nanoblocks to generate vivid structural color, manipulate forward and backward scattering, and act as excellent photonic artificial atoms for metasurfaces.

  11. Vibrational spectroscopy and dynamics of W(CO)6 in solid methane as a probe of lattice properties

    NASA Astrophysics Data System (ADS)

    Thon, Raphael; Chin, Wutharath; Chamma, Didier; Galaup, Jean-Pierre; Ouvrard, Aimeric; Bourguignon, Bernard; Crépin, Claudine

    2016-12-01

    Methane solids present more than one accessible crystalline phase at low temperature at zero pressure. We trap W(CO)6 in CH4 and CD4 matrices between 8 and 35 K to probe the interaction between an impurity and its surrounding molecular solid under various physical conditions. Linear and nonlinear vibrational spectroscopies of W(CO)6 highlight different kinds of interaction and reveal new and remarkable signatures of the phase transition of methane. The structures in the absorption band of the antisymmetric CO stretching mode exhibit a clear modification at the transition between phase II and phase I in CH4 and motional narrowing is observed upon temperature increase. The vibrational dynamics of this mode is probed in stimulated photon echo experiments performed with a femtosecond IR laser. A short component around 10 ps is detected in the population relaxation lifetime in the high temperature phase of solid CH4 (phase I) and disappears at lower temperatures (phase II) where the vibrational lifetime is in the hundreds of ps. The analysis of the nonlinear time-resolved results suggests that the short component comes from a fast energy transfer between the vibrational excitation of the guest and the lattice in specific families of sites. Such fast transfers are observed in the case of W(CO)6 trapped in CD4 because of an energy overlap of the excitation of W(CO)6 and a lattice vibron. In solid CH4, even when these V-V transfers are not efficient, pure dephasing processes due to the molecular nature of the host occur: they are temperature dependent without a clear modification at the phase transition.

  12. Frequency-Dependent Properties of Magnetic Nanoparticle Crystals

    SciTech Connect

    Majetich, Sara

    2016-05-17

    In the proposed research program we will investigate the time- and frequency-dependent behavior of ordered nanoparticle assemblies, or nanoparticle crystals. Magnetostatic interactions are long-range and anisotropic, and this leads to complex behavior in nanoparticle assemblies, particularly in the time- and frequency-dependent properties. We hypothesize that the high frequency performance of composite materials has been limited because of the range of relaxation times; if a composite is a dipolar ferromagnet at a particular frequency, it should have the advantages of a single phase material, but without significant eddy current power losses. Arrays of surfactant-coated monodomain magnetic nanoparticles can exhibit long-range magnetic order that is stable over time. The magnetic domain size and location of domain walls is governed not by structural grain boundaries but by the shape of the array, due to the local interaction field. Pores or gaps within an assembly pin domain walls and limit the domain size. Measurements of the magnetic order parameter as a function of temperature showed that domains can exist at high temoerature, and that there is a collective phase transition, just as in an exchange-coupled ferromagnet. Dipolar ferromagnets are not merely of fundamental interest; they provide an interesting alternative to exchange-based ferromagnets. Dipolar ferromagnets made with high moment metallic particles in an insulating matrix could have high permeability without large eddy current losses. Such nanocomposites could someday replace the ferrites now used in phase shifters, isolators, circulators, and filters in microwave communications and radar applications. We will investigate the time- and frequency-dependent behavior of nanoparticle crystals with different magnetic core sizes and different interparticle barrier resistances, and will measure the magnetic and electrical properties in the DC, low frequency (0.1 Hz - 1 kHz), moderate frequency (10 Hz - 500

  13. Properties of high-lying vibrational states of the &./TMPH_A_139947_images/TMPH_A_139947math0001.gif; molecular ion

    NASA Astrophysics Data System (ADS)

    Munro, James J.; Ramanlal, Jayesh; Tennyson, Jonathan; Mussa, Hamse Y.

    Calculations are presented for the vibrational states of on a potential with the correct dissociation properties (Molec. Phys., 98, 261 (2000)) using both Radau and Jacobi coordinates. This potential is found to support horseshoe states at low to intermediate energies. Near the dissociation limit a new class of long-range states, called asymptotic vibrational states (AVS), is found. These states are similar to those suggested to explain the observed near-dissociation spectrum of . The possible consequences of such states are discussed.

  14. Instrumental Dependent Dissociations of n-Propyl/Isopropyl Phosphonate Isomers: Evaluation of Resonant and Non-Resonant Vibrational Activations

    NASA Astrophysics Data System (ADS)

    Bennaceur, Chafia; Afonso, Carlos; Alves, Sandra; Bossée, Anne; Tabet, Jean-Claude

    2013-08-01

    Structural elucidation and distinction of isomeric neurotoxic agents remain a challenge. Tandem mass spectrometry can be used for this purpose in particular if a "diagnostic" product ion is observed. Different vibrational activation methods were investigated to enhance formation of diagnostic ions through consecutive processes from O,O-dialkyl alkylphosphonates. Resonant and non-resonant collisional activation and infrared multiphoton dissociation (IRMPD) were used with different mass spectrometers: a hybrid quadrupole Fourier transform ion cyclotron resonance (Qh-FTICR) and a hybrid linear ion trap-Orbitrap (LTQ/Orbitrap). Double resonance (DR) experiments, in ion cyclotron resonance (ICR) cell, were used for unambiguous determination of direct intermediate yielding diagnostic ions. From protonated n-propyl and isopropyl O-O-dialkyl-phosphonates, a diagnostic m/ z 83 ion characterizes the isopropyl isomer. This ion is produced through consecutive dissociation processes. Conditions to favor its formation and observation using different activation methods were investigated. It was shown that with the LTQ, consecutive experimental steps of isolation/activation with modified trapping conditions limiting the low mass cut off (LMCO) effect were required, whereas with FT-ICR by CID and IRMPD the diagnostic ion detection was provided only by one activation step. Among the different investigated activation methods it was shown that by using low-pressure conditions or using non-resonant methods, efficient and fast differentiation of isomeric neurotoxic agents was obtained. This work constitutes a unique comparison of different activation modes for distinction of isomers showing the instrumental dependence characteristic of the consecutive processes. New insights in the dissociation pathways were obtained based on double-resonance IRMPD experiments using a FT-ICR instrument with limitation at low mass values.

  15. Instrumental dependent dissociations of n-propyl/isopropyl phosphonate isomers: evaluation of resonant and non-resonant vibrational activations.

    PubMed

    Bennaceur, Chafia; Afonso, Carlos; Alves, Sandra; Bossée, Anne; Tabet, Jean-Claude

    2013-08-01

    Structural elucidation and distinction of isomeric neurotoxic agents remain a challenge. Tandem mass spectrometry can be used for this purpose in particular if a "diagnostic" product ion is observed. Different vibrational activation methods were investigated to enhance formation of diagnostic ions through consecutive processes from O,O-dialkyl alkylphosphonates. Resonant and non-resonant collisional activation and infrared multiphoton dissociation (IRMPD) were used with different mass spectrometers: a hybrid quadrupole Fourier transform ion cyclotron resonance (Qh-FTICR) and a hybrid linear ion trap-Orbitrap (LTQ/Orbitrap). Double resonance (DR) experiments, in ion cyclotron resonance (ICR) cell, were used for unambiguous determination of direct intermediate yielding diagnostic ions. From protonated n-propyl and isopropyl O-O-dialkyl-phosphonates, a diagnostic m/z 83 ion characterizes the isopropyl isomer. This ion is produced through consecutive dissociation processes. Conditions to favor its formation and observation using different activation methods were investigated. It was shown that with the LTQ, consecutive experimental steps of isolation/activation with modified trapping conditions limiting the low mass cut off (LMCO) effect were required, whereas with FT-ICR by CID and IRMPD the diagnostic ion detection was provided only by one activation step. Among the different investigated activation methods it was shown that by using low-pressure conditions or using non-resonant methods, efficient and fast differentiation of isomeric neurotoxic agents was obtained. This work constitutes a unique comparison of different activation modes for distinction of isomers showing the instrumental dependence characteristic of the consecutive processes. New insights in the dissociation pathways were obtained based on double-resonance IRMPD experiments using a FT-ICR instrument with limitation at low mass values.

  16. Theoretical studies of bonding properties and vibrational spectra of chosen ladder-like silsesquioxane clusters

    NASA Astrophysics Data System (ADS)

    Szczypka, Wojciech; Jeleń, Piotr; Koleżyński, Andrzej

    2014-10-01

    In this work the DFT calculations were carried out by means of Gaussian 09 program using B3LYP XC functional and 6-311G(d) basis set for chosen ladder-like silsesquioxane model clusters. Vibrational frequencies computations and infrared spectra were obtained subsequently for above mentioned structures. The results of topological analysis of total electron density obtained in SCF calculations (Quantum Theory of Atoms in Molecules approach) and structural analysis based on Bond Valence Method are presented in order to analyze length and ramification of ladder-like structures and various functional group influence. The calculated infrared spectra show that peak derived from vibrations of Si-O “chains” is shifting towards lower frequencies with increasing length of the ladder while at the same time, the overall strains (BVM) are diminishing.

  17. Structure, vibrational analysis, electronic properties and chemical reactivity of two benzoxazole derivatives: Functional density theory study

    NASA Astrophysics Data System (ADS)

    Zaater, Sihem; Bouchoucha, Afaf; Djebbar, Safia; Brahimi, Meziane

    2016-11-01

    In the present work we calculate structural parameters, vibrational spectra (IR, 1H NMR and UV-Visible Absorption) and corresponding mode of vibrational assignments of two ligands derived from benzoxazole; L1: 2-(5-(trifluoromethylpyridin-2-yl)-benzoxazole and L2: 2-(5-methylpyridin-2-yl)-benzoxazole at B3LYP/6-311++G** level, in the gas phase. The HOMO and LUMO study is used to determine the charge transfer within the molecules. Reactivity descriptors such as ionization energy, electronic affinity, global hardness, global softness, electrophilicity, nucleophilicity and condensed Fukui functions using NBO population analysis are also determined to predict the reactivity of L1 and L2. The calculated geometrical parameters are in good agreement with those of similar benzoxazole derivatives. Theoretical frequencies assignments confirmed the experimental ones of these benzoxazole derivatives.

  18. Vibrational Properties of α- and σ-Phase Fe-Cr Alloy

    NASA Astrophysics Data System (ADS)

    Dubiel, S. M.; Cieslak, J.; Sturhahn, W.; Sternik, M.; Piekarz, P.; Stankov, S.; Parlinski, K.

    2010-04-01

    Experimental and theoretical studies, of the Fe-partial phonon density of states (PDOS) for Fe52.5Cr47.5 alloy having α and σ phases were carried out. The former using the nuclear resonant inelastic x-ray scattering method, and the latter with the direct one. Characteristic features of PDOS, which distinguish one phase from the other, were revealed and successfully reproduced by the theory. Data pertinent to the dynamics such as the Lamb-Mössbauer factor, f, the kinetic energy per atom, Ek, and the mean force constant, D, were directly derived, while vibrational specific heat at constant volume, CV, and vibrational entropy, S were calculated using the Fe partial PDOS. Based on the values of f and CV, we determined Debye temperatures, ΘD. An excellent agreement for some quantities derived from experiment and first-principles theory, like CV and quite good ones for others like D and S were obtained.

  19. Processing dependent properties of silica xerogels for interlayer dielectric applications

    NASA Astrophysics Data System (ADS)

    Jain, Anurag

    One of the current and near future research focus in microelectronics is to integrate copper with a new low dielectric constant (K) material. The traditional low K is dense SiO2 (K = 4). Introducing porosity in materials with silica backbone is promising as processing and integration methods are well known. This thesis focuses on studying silica xerogel, also known as nanoporous silica. A new low-K material has to be tested for an array of electrical, mechanical, thermal, and chemical properties before it is deemed successful to replace dense SiO2. These properties of silica xerogels are characterized using various analytical techniques and the effect of processing conditions is studied. The property data is explained by the models and mechanisms relating processing-structure-property behavior. The processing effects on thermal and mechanical properties are studied in great detail and the theories for generic porous low-K materials are developed. The xerogel films are processed at ambient conditions and crack free, thick (0.5--4 mum), highly porous (˜25--90%) films are obtained. Two methods of porosity control were used. One is the traditional single solvent (ethanol) method and another is a binary solvent (mixture of ethanol and ethylene glycol) method. The films underwent aging and silylation procedures to make the backbone stiff and hydrophobic. Sintering of xerogel films eliminates defects and organics and additional condensation reactions make matrix more connected, dense and ordered. Films were characterized for their refractive index, thickness, porosity, pore size and surface roughness. Dielectric constant measurements at 1 MHz show that K varies linearly with porosity. Dielectric loss tangents are low and breakdown strength meets the standards. FTIR and XPS analysis show that films are stable chemically and remain hydrophobic even after boiling in water. Mechanical and thermal properties of porous materials are dependent on the microstructure and various

  20. Passive Optical Technique to Measure Physical Properties of a Vibrating Surface

    DTIC Science & Technology

    2014-01-01

    diffusely scattered from vibrating surfaces was discovered by Clark [3,4,5]. The detected intensity modulation levels may be very small , often one part...surfaces, which we might term bulk surface modulation is associated with small localized changes in surface normal (angle). These laboratory...by projecting a slightly different area to the illumination source. Note from Figure 7 that temporal changes in Ωi and Ωr from a small surface

  1. Theoretical and experimental investigations on vibrational and structural properties of tolazamide

    NASA Astrophysics Data System (ADS)

    Karakaya, Mustafa; Sert, Yusuf; Kürekçi, Mehmet; Eskiyurt, Buse; Çırak, Çağrı

    2015-09-01

    In this paper, vibrational spectra of tolazamide have been investigated by ab initio techniques in combination with experimental studies. Data on the FT-IR spectra (400-4000 cm-1) and Laser-Raman spectra (100-4000 cm-1) of tolazamide have been obtained in the solid phase. Assignments corresponding to the vibrational frequencies have been found and interpreted by the contribution of the potential energy distributions. The theoretical results are compared X-ray experimental data for this. Structural parameters such as bond lengths and angles, frequencies and intensities regarding Raman and IR spectra of the compound have been computed by density functional theory and Hartree-Fock methods with 6-311G++(d,p) and 6-31G(d) basis sets. They have been observed that the computed vibrational frequencies and optimized structural parameters are consistent with the corresponding experimental results. In addition, the images of frontier molecular orbitals (highest occupied and lowest unoccupied) have been presented and interpreted.

  2. Spatial hearing in Cope’s gray treefrog: II. Frequency-dependent directionality in the amplitude and phase of tympanum vibrations

    PubMed Central

    Lee, Norman; Schrode, Katrina M.; Johns, Anastasia R.; Christensen-Dalsgaard, Jakob; Bee, Mark A.

    2014-01-01

    Anuran ears function as pressure difference receivers, and the amplitude and phase of tympanum vibrations are inherently directional, varying with sound incident angle. We quantified the nature of this directionality for Cope’s gray treefrog, Hyla chrysoscelis. We presented subjects with pure tones, advertisement calls, and frequency-modulated sweeps to examine the influence of frequency, signal level, lung inflation, and sex on ear directionality. Interaural differences in the amplitude of tympanum vibrations were 1–4 dB greater than sound pressure differences adjacent to the two tympana, while interaural differences in the phase of tympanum vibration were similar to or smaller than those in sound phase. Directionality in the amplitude and phase of tympanum vibration were highly dependent on sound frequency, and directionality in amplitude varied slightly with signal level. Directionality in the amplitude and phase of tone- and call-evoked responses did not differ between sexes. Lung inflation strongly affected tympanum directionality over a narrow frequency range that, in females, included call frequencies. This study provides a foundation for further work on the biomechanics and neural mechanisms of spatial hearing in H. chrysoscelis, and lends valuable perspective to behavioral studies on the use of spatial information by this species and other frogs. PMID:24504183

  3. Low-frequency vibrational properties of lysozyme in sugar aqueous solutions: A Raman scattering and molecular dynamics simulation study

    NASA Astrophysics Data System (ADS)

    Lerbret, A.; Affouard, F.; Bordat, P.; Hédoux, A.; Guinet, Y.; Descamps, M.

    2009-12-01

    The low-frequency (ω <400 cm-1) vibrational properties of lysozyme in aqueous solutions of three well-known protecting sugars, namely, trehalose, maltose, and sucrose, have been investigated by means of complementary Raman scattering experiments and molecular dynamics simulations. The comparison of the Raman susceptibility χ″(ω) of lysozyme/water and lysozyme/sugar/water solutions at a concentration of 40 wt % with the χ″ of dry lysozyme suggests that the protein dynamics mostly appears in the broad peak around 60-80 cm-1 that reflects the vibrations experienced by atoms within the cage formed by their neighbors, whereas the broad shoulder around 170 cm-1 mainly stems from the intermolecular O-H⋯O stretching vibrations of water. The addition of sugars essentially induces a significant high frequency shift and intensity reduction of this band that reveal a slowing down of water dynamics and a distortion of the tetrahedral hydrogen bond network of water, respectively. Furthermore, the lysozyme vibrational densities of states (VDOS) have been determined from simulations of lysozyme in 37-60 wt % disaccharide aqueous solutions. They exhibit an additional broad peak around 290 cm-1, in line with the VDOS of globular proteins obtained in neutron scattering experiments. The influence of sugars on the computed VDOS mostly appears on the first peak as a slight high-frequency shift and intensity reduction in the low-frequency range (ω <50 cm-1), which increase with the sugar concentration and with the exposition of protein residues to the solvent. These results suggest that sugars stiffen the environment experienced by lysozyme atoms, thereby counteracting the softening of protein vibrational modes upon denaturation, observed at high temperature in the Raman susceptibility of the lysozyme/water solution and in the computed VDOS of unfolded lysozyme in water. Finally, the Raman susceptibility of sugar/water solutions and the calculated VDOS of water in the

  4. Thickness dependence of piezoelectric properties of BiFeO3 films fabricated using rf magnetron sputtering system

    NASA Astrophysics Data System (ADS)

    Aramaki, Masaaki; Kariya, Kento; Yoshimura, Takeshi; Murakami, Shuichi; Fujimura, Norifumi

    2016-10-01

    The piezoelectric property of BiFeO3 films prepared on a (100) LaNiO3/Si(100) substrate using an rf magnetron sputtering system was investigated for their applications in MEMS vibration energy harvesters. The X-ray diffraction profiles indicate that (100)-oriented BiFeO3 films with thicknesses from 450 to 1750 nm were obtained at a deposition temperature of 510 °C. All the films showed well-defined ferroelectric hysteresis loops at room temperature. The thickness dependence of crystallinity and electrical properties indicated that the films have a bottom layer with a high defect density. The e 31,f piezoelectric coefficient and electromechanical coupling factor (k\\text{31,f}2) increase with increasing film thickness and reach -3.2 C/m2 and 3.3%, respectively, at a thickness of 1750 nm, which is considered to be caused by the decrease in defect density.

  5. Hydroxyl end groups influence in vibrational and transport properties in polymer/monomer solutions: the PEO/EG case

    NASA Astrophysics Data System (ADS)

    Crupi, V.; Faraone, A.; Majolino, D.; Migliardo, P.; Venuti, V.; Villari, V.

    A study has been made of vibrational properties in ethylene glycol (EG; H(OCH2CH2)OH) and EG monomethyl ether (EGmE; CH3(OCH2CH2)OH) in solution together with poly(ethylene oxide) (PEO; H(OCH2CH2)nOH) at different concentrations, performed by Fourier transform infrared absorbance (FT-IR) spectroscopy. The results ae compared with previous viscometry and photon correlation spectroscopy (PCS) studies, using EG dimethyl ether (EGdE; CH3(OCH2CH2)OCH3) as solvent as well. These homologous systems differ from each other in the number of OH end groups, in particular two for EG, one for EgmE and zero for EGdE. Combining analysis of the vibrational and transport properties of EG, EGmE and EGdE in solution with PEO over a wide range of concentration made it possible to check the quality (good theta or poor) of these three different solvents and the role played by the hydrogen bond in the various solute-solvent interaction mechanisms, resulting in the well known de Gennes scaling law.

  6. Temperature dependence of the properties of vapor-deposited polyimide

    NASA Astrophysics Data System (ADS)

    Tsai, F. Y.; Blanton, T. N.; Harding, D. R.; Chen, S. H.

    2003-04-01

    The Young's modulus and helium gas permeability of vapor-deposited poly(4,4'-oxydiphenylenepyromellitimide) were measured at cryogenic and elevated temperatures (10-573 K). The Young's modulus decreased with increasing temperature from 5.5 GPa at 10 K to 1.8 GPa at 573 K. The temperature dependency of the permeability followed the Arrhenius' relationship, with different activation energy for permeation for samples imidized under different conditions. The effect of the imidization conditions on the permeation properties could be explained in terms of morphology/crystallinity as determined by x-ray diffraction techniques. Imidizing in air instead of nitrogen increased the permeability while lowering the activation energy for permeation and crystallinity. Imidizing at higher heating rates (in nitrogen) resulted in higher permeability, lower activation energy for permeation, and larger and fewer crystallites with better-aligned lattice planes.

  7. Size Dependent Mechanical Properties of Monolayer Densely Arranged Polystyrene Nanospheres.

    PubMed

    Huang, Peng; Zhang, Lijing; Yan, Qingfeng; Guo, Dan; Xie, Guoxin

    2016-12-13

    In contrast to macroscopic materials, the mechanical properties of polymer nanospheres show fascinating scientific and application values. However, the experimental measurements of individual nanospheres and quantitative analysis of theoretical mechanisms remain less well performed and understood. We provide a highly efficient and accurate method with monolayer densely arranged honeycomb polystyrene (PS) nanospheres for the quantitatively mechanical characterization of individual nanospheres on the basis of atomic force microscopy (AFM) nanoindentation. The efficiency is improved by 1-2 orders, and the accuracy is also enhanced almost by half-order. The elastic modulus measured in the experiments increases with decreasing radius to the smallest nanospheres (25-35 nm in radius). A core-shell model is introduced to predict the size dependent elasticity of PS nanospheres, and the theoretical prediction agrees reasonably well with the experimental results and also shows a peak modulus value.

  8. Investigating the Size Dependent Material Properties of Nanoceria

    NASA Astrophysics Data System (ADS)

    Alam, Bushra B.

    Nanoceria is widely being investigated for applications as support materials for fuel cell catalysts, free radical scavengers, and as chemical and mechanical abrasives due to its high antioxidant capacity and its oxygen buffering capacity. This antioxidant or oxygen buffering capacity has been reported to be highly size dependent and related to its redox properties. However, the quantification of this antioxidant capacity has not been well defined or understood and has been often been carried out using colorimetric assays which do not directly correlate to ceria nanoparticle properties. Fabrication rules for developing materials with optimal antioxidant/oxygen buffering capacities are not yet defined and one of the limitations has been the challenge of obtaining quantitative measurements of the antioxidant properties. In this work, we create our own library of ceria nanoparticles of various size distributions by two synthesis methods: sol-gel peroxo and thermal decomposition/calcination and annealing in open atmosphere at three different temperatures. The synthesis methods and conditions produce characteristic sizes and morphologies of ceria nanoparticles. Qualitative and quantitative approaches are used for characterization and to predict reactivity. Qualitative approaches include Brunauer-Emmett-Teller (BET) surface area measurements and Raman analysis while quantitative approaches include a combination of powder X-ray diffraction (XRD) Rietveld analysis, Transmission Electron Microscopy (TEM), and X-ray photoelectron spectroscopy (XPS) to measure crystallite sizes, lattice parameters, oxygen site occupancies, and the relative abundance of Ce(III) ions in a nanoceria sample. These methods are discussed in detail in addition to their limitations and challenges. These methods are used to predict nanocrystalline or bulk-like behavior of ceria nanoparticles. The investigation of the material properties is also extended to test the redox properties of ceria

  9. Length-dependent mechanical properties of gold nanowires

    PubMed Central

    Han, Jing; Fang, Liang; Sun, Jiapeng; Han, Ying; Sun, Kun

    2012-01-01

    The well-known “size effect” is not only related to the diameter but also to the length of the small volume materials. It is unfortunate that the length effect on the mechanical behavior of nanowires is rarely explored in contrast to the intensive studies of the diameter effect. The present paper pays attention to the length-dependent mechanical properties of 〈111〉-oriented single crystal gold nanowires employing the large-scale molecular dynamics simulation. It is discovered that the ultrashort Au nanowires exhibit a new deformation and failure regime-high elongation and high strength. The constrained dislocation nucleation and transient dislocation slipping are observed as the dominant mechanism for such unique combination of high strength and high elongation. A mechanical model based on image force theory is developed to provide an insight to dislocation nucleation and capture the yield strength and nucleation site of first partial dislocation indicated by simulation results. Increasing the length of the nanowires, the ductile-to-brittle transition is confirmed. And the new explanation is suggested in the predict model of this transition. Inspired by the superior properties, a new approach to strengthen and toughen nanowires-hard/soft/hard sandwich structured nanowires is suggested. A preliminary evidence from the molecular dynamics simulation corroborates the present opinion. PMID:23284186

  10. Composition Dependence of the Properties of Noble-metal Nanoalloys

    NASA Astrophysics Data System (ADS)

    Fernández Seivane, Lucas; Barrón, Héctor; Benson, James; Weissker, Hans-Christian; López-Lozano, Xochitl

    2012-03-01

    Bimetallic nanostructured materials are of greater interest both from the scientific and technological points of view due to their potential to improve the catalytic properties of novel materials. Their applicability as well as the performance depends critically on their size, shape and composition, either as alloy or core-shell. In this work, the structural, electronic, magnetic and optical properties of bimetallic Au-Ag nanoclusters have been investigated through density-functional-theory-based calculations with the Siesta and Octopus codes. Different symmetries -tetrahedral, bipyramidal, decahedral and icosahedral- of bimetallic nanoparticles of 4-, 5-, 7- and 13-atoms, were taken into account including all the possibly different Au:Ag ratio concentrations. In combination with a statistical analysis of the performed calculations and the concepts of the Enthalpy of Mixing and Energy Excess, we have been able to predict the most probable gap and magnetic moment for all the composition stoichiometries. This approach allows us to understand the energy differences due to cluster shape effects, the stoichiometry and segregation. In addition, we can also obtain the bulk energy and surface energy of Au-Ag nanoalloys by looking at fixed number of atoms and fixed morphologies.

  11. Size- and dimensionality-dependent thermodynamic properties of ice nanocrystals.

    PubMed

    Han, Y Y; Shuai, J; Lu, H M; Meng, X K

    2012-02-09

    Although the melting of ice is the most ubiquitous phase transition, (pre)melting and the quasi-liquid layer remain a matter of debate, and little is known about the relationship between the thermodynamic properties of ice nanocrystals and their size and dimensionality. Here, we model analytically the size- and dimensionality-dependent melting temperature, premelting temperature, and melting enthalpy of hydrogen-bonded ice nanocrystals. These three thermodynamic parameters are found to increase with increasing size and dimensionality where the size effect is principle while the dimensionality effect is secondary, and the size dependence of premelting temperature almost follows the same trend as that of melting temperature. The model predictions correspond to the available molecular dynamic simulation and experimental results of ice nanoparticles and nanowires. These agreements enable us to determine theoretically the thickness of the quasi-liquid layer for the first time, which is found to be not constant but slightly increase with increasing size and thus accounts for the occurrence of different reported thicknesses of the quasi-liquid layer.

  12. Temperature dependence of piezoelectric properties for textured SBN ceramics.

    PubMed

    Kimura, Masahiko; Ogawa, Hirozumi; Kuroda, Daisuke; Sawada, Takuya; Higuchi, Yukio; Takagi, Hiroshi; Sakabe, Yukio

    2007-12-01

    Temperature dependences of piezoelectric properties were studied for h001i textured ceramics of bismuth layer-structured ferroelectrics, SrBi(2)Nb(2)O(9) (SBN). The textured ceramics with varied orientation degrees were fabricated by templated, grain-growth method, and the temperature dependences of resonance frequency were estimated. Excellent temperature stability of resonance frequency was obtained for the 76% textured ceramics. The resonance frequency of the 76% textured specimens varied almost linearly over a wide temperature range. Therefore, the variation was slight, even in a high temperature region above 150 degrees C. Temperature stability of a quartz crystal oscillator is generally higher than that of a ceramic resonator around room temperature. The variation of resonance frequency for the 76% textured SrBi(2)Nb(2)O(9) was larger than that of oscillation frequency for a typical quartz oscillator below 150 degrees C also in this study. However, the variation of the textured SrBi(2)Nb(2)O(9) was smaller than that of the quartz oscillator over a wide temperature range from -50 to 250 degrees C. Therefore, textured SrBi(2)Nb(2)O(9) ceramics is a major candidate material for the resonators used within a wide temperature range.

  13. Diameter Dependent Thermoelectric Properties of Individual SnTe Nanowires

    NASA Astrophysics Data System (ADS)

    Xu, E. Z.; Li, Z.; Martinez, J.; Sinitsyn, N.; Htoon, H.; Li, N.; Swartzentruber, B.; Hollingsworth, J.; Wang, J.; Zhang, S. X.

    2015-03-01

    Tin telluride (SnTe), a newly discovered topological crystalline insulator, has recently been suggested to be a promising thermoelectric material. In this work, we report on a systematic study of the thermoelectric properties of individual single-crystalline SnTe nanowires with different diameters. Measurements of thermopower, electrical conductivity and thermal conductivity were carried out on the same nanowires over a temperature range of 25 - 300 K. While the electrical conductivity does not show a strong diameter dependence, we found that the thermopower increases by a factor of two when the nanowire diameter is decreased from 913 nm to 218 nm. The thermal conductivity of the measured NWs is lower than that of the bulk SnTe, which may be attributed to the enhanced phonon - surface boundary scattering and phonon-defect scattering. We further calculated the temperature dependent figure of merit ZT for each individual nanowire. This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by Los Alamos National Laboratory (Contract DE-AC52-06NA25396) and Sandia National Laboratories (Contract DE-AC04-94AL85000). We acknowledge support by the Los Alamos LDRD program.

  14. Thermal dependence of passive electrical properties of lizard muscle fibres.

    PubMed

    Adams, B A

    1987-11-01

    1. The thermal dependence of passive electrical properties was determined for twitch fibres from the white region of the iliofibularis (IF) muscle of Anolis cristatellus (15-35 degrees C) and Sceloporus occidentalis (15-40 degrees C), and for twitch fibres from the white (15-45 degrees C) and red (15-40 degrees C) regions of the IF of Dipsosaurus dorsalis. These species differ in thermal ecology, with Anolis being the least thermophilic and Dipsosaurus the most thermophilic. 2. Iliofibularis fibres from the three species reacted similarly to changing temperature. As temperature was increased, input resistance (Rin) decreased (average R10 = 0.7), length constant (L) decreased (average R10 = 0.9), time constant (tau) decreased (average R10 = 0.8), sarcoplasmic resistivity (Rs) decreased (average R10 = 0.8) and apparent membrane resistance (Rm) decreased (average R10 = 0.7). In contrast, apparent membrane capacitance (Cm) increased with increasing temperature (average R10 = 1.3). 3. Rin, L, tau and apparent Rm were lowest in fibres from Anolis (the least thermophilic species) and highest in fibres from Dipsosaurus (the most thermophilic species). Anolis had the largest and Dipsosaurus the smallest diameter fibres (126 and 57 micron, respectively). Apparent Cm was highest in fibres from Sceloporus, which had fibres of intermediate diameter (101 micron). Rs did not differ significantly among species. 4. The effect of temperature on the passive electrical properties of these lizard fibres was similar to that reported for muscle fibres from other ectothermic animals (crustaceans, insects, fish and amphibians) but qualitatively different from that reported for some mammalian (cat tenuissimus, goat intercostal) fibres. The changes that occur in the passive electrical properties render the fibres less excitable as temperature increases.

  15. DEPENDENCE OF BARRED GALAXY FRACTION ON GALAXY PROPERTIES AND ENVIRONMENT

    SciTech Connect

    Lee, Gwang-Ho; Lee, Myung Gyoon; Park, Changbom; Choi, Yun-Young E-mail: mglee@astro.snu.ac.kr E-mail: yy.choi@khu.ac.kr

    2012-02-01

    We investigate the dependence of the occurrence of bars in galaxies on galaxy properties and environment. We use a volume-limited sample of 33,391 galaxies brighter than M{sub r} = -19.5 + 5logh at 0.02 {<=} z {<=} 0.05489, drawn from the Sloan Digital Sky Survey Data Release 7. We classify the galaxies into early and late types, and identify bars by visual inspection. Among 10,674 late-type galaxies with axis ratio b/a > 0.60, we find 3240 barred galaxies (f{sub bar} = 30.4%) which divide into 2542 strong bars (f{sub SB1} = 23.8%) and 698 weak bars (f{sub SB2} = 6.5%). We find that f{sub SB1} increases as u - r color becomes redder and that it has a maximum value at intermediate velocity dispersion ({sigma} {approx_equal}150 km s{sup -1}). This trend suggests that strong bars are dominantly hosted by intermediate-mass systems. Weak bars prefer bluer galaxies with lower mass and lower concentration. In the case of strong bars, their dependence on the concentration index appears only for massive galaxies with {sigma} > 150 km s{sup -1}. We also find that f{sub bar} does not directly depend on the large-scale background density when other physical parameters (u - r color or {sigma}) are fixed. We discover that f{sub SB1} decreases as the separation to the nearest neighbor galaxy becomes smaller than 0.1 times the virial radius of the neighbor regardless of neighbor's morphology. These results imply that strong bars are likely to be destroyed during strong tidal interactions and that the mechanism for this phenomenon is gravitational and not hydrodynamical. The fraction of weak bars has no correlation with environmental parameters. We do not find any direct evidence for environmental stimulation of bar formation.

  16. Temperature dependence of the electrical properties of hydrogen titanate nanotubes

    SciTech Connect

    Alves, Diego C. B.; Brandão, Frederico D.; Krambrock, Klaus; Ferlauto, Andre S.; Fonseca, Fabio C.

    2014-11-14

    The temperature dependence of the electrical properties of hydrogen-rich titanate nanotubes (H-TNTs) in the 90–270 °C range was investigated by impedance spectroscopy. Three types of dominant conduction were found which depend on the previous thermal treatment of the samples. For untreated samples, at low temperatures (T < 100 °C), electrical conductivity is relatively high (>10{sup −4} S/cm at T ≈ 90 °C) and is dominated by protonic transport within structural water molecules. For thermal annealing in inert atmosphere up to 150 °C, water molecules are released from the nanotube structure resulting in a dehydrated H{sub 2}Ti{sub 3}O{sub 7} phase. Such phase has a low, thermally-dependent, electrical conductivity (10{sup −8} S/cm at T ≈ 90 °C) with activation energy of 0.68 eV. For samples annealed up to 260 °C, loss of OH groups, and consequent generation of oxygen vacancies, occurs that result in the non-stoichiometric H{sub 2(1−z)}Ti{sub 3}O{sub 7−z} phase. This phase has much higher conductivity (10{sup −5} S/cm at T ≈ 90 °C) and lower associated activation energy (0.40 eV). The generation of oxygen vacancies is confirmed by electron paramagnetic resonance measurements at room temperature, which revealed the presence of single-electron-trapped oxygen vacancies. The activation energy value found is consistent with the thermal ionization energy of the oxygen vacancies. Such defect formation represents the initial stage of the phase transformation from titanate to TiO{sub 2} (B). X-ray diffraction and Raman spectroscopy measurements also support such interpretation.

  17. On the vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeF.

    PubMed

    Avramopoulos, Aggelos; Reis, Heribert; Luis, Josep M; Papadopoulos, Manthos G

    2013-06-30

    The vibrational (hyper)polarizabilities of some selected Xe derivatives are studied in the context of Bishop-Kirtman perturbation theory (BKPT) and numerical finite field methodology. It was found that for this set of rare gas compounds, the static vibrational properties are quite large, in comparison to the corresponding electronic ones, especially those of the second hyperpolarizability. This also holds for the dc-Pockels β(-ω;ω,0), Kerr γ(-ω;ω,0,0) and electric field second harmonic generation γ (-2ω;ω,ω,0) effects, although the computed nuclear relaxation (nr) vibrational contributions are smaller in magnitude than the static ones. HXeOXeH was used to study the effects of electron correlation, basis set, and geometry. Geometry effects were found to lead to noticeable changes of the vibrational and electronic second hyperpolarizability. A limited study of the effect of Xe insertion to the nr vibrational properties is also reported. Assessment of the results revealed that Xe insertion has a remarkable effect on the nr (hyper)polarizabilities. In terms of the BKPT, this is associated with a remarkable increase of the electrical and mechanical anharmonicity terms. The latter is consistent with the anharmonic character of several vibrational modes reported for rare gas compounds.

  18. Structural, electronic, optical and vibrational properties of nanoscale carbons and nanowires: a colloquial review

    NASA Astrophysics Data System (ADS)

    Cole, Milton W.; Crespi, Vincent H.; Dresselhaus, Mildred S.; Dresselhaus, Gene; Fischer, John E.; Gutierrez, Humberto R.; Kojima, K.; Mahan, Gerald D.; Rao, Apparao M.; Sofo, Jorge O.; Tachibana, M.; Wako, K.; Xiong, Qihua

    2010-08-01

    This review addresses the field of nanoscience as viewed through the lens of the scientific career of Peter Eklund, thus with a special focus on nanocarbons and nanowires. Peter brought to his research an intense focus, imagination, tenacity, breadth and ingenuity rarely seen in modern science. His goal was to capture the essential physics of natural phenomena. This attitude also guides our writing: we focus on basic principles, without sacrificing accuracy, while hoping to convey an enthusiasm for the science commensurate with Peter's. The term 'colloquial review' is intended to capture this style of presentation. The diverse phenomena of condensed matter physics involve electrons, phonons and the structures within which excitations reside. The 'nano' regime presents particularly interesting and challenging science. Finite size effects play a key role, exemplified by the discrete electronic and phonon spectra of C60 and other fullerenes. The beauty of such molecules (as well as nanotubes and graphene) is reflected by the theoretical principles that govern their behavior. As to the challenge, 'nano' requires special care in materials preparation and treatment, since the surface-to-volume ratio is so high; they also often present difficulties of acquiring an experimental signal, since the samples can be quite small. All of the atoms participate in the various phenomena, without any genuinely 'bulk' properties. Peter was a master of overcoming such challenges. The primary activity of Eklund's research was to measure and understand the vibrations of atoms in carbon materials. Raman spectroscopy was very dear to Peter. He published several papers on the theory of phonons (Eklund et al 1995a Carbon 33 959-72, Eklund et al 1995b Thin Solid Films 257 211-32, Eklund et al 1992 J. Phys. Chem. Solids 53 1391-413, Dresselhaus and Eklund 2000 Adv. Phys. 49 705-814) and many more papers on measuring phonons (Pimenta et al 1998b Phys. Rev. B 58 16016-9, Rao et al 1997a Nature

  19. Probing the structure and nano-scale mechanical properties of polymer surfaces with scanning force microscopy and sum frequency vibrational spectroscopy

    SciTech Connect

    Gracias, David Hugo

    1999-05-01

    Scanning Force Microscopy (SFM) has been used to quantitatively measure the elastic modulus, friction and hardness of polymer surfaces with special emphasis on polyethylene and polypropylene. In the experiments, tips of different radii of curvature ranging from 20 nm to 1000 nm have been used and the high pressure applied by the SFM have been observed to affect the values obtained in the measurements. The contact of the SFM tip with the polymer surface is explained by fitting the experimental curves to theoretical predictions of contact mechanics. Sum Frequency Generation (SFG) Vibrational Spectroscopy has been used to measure vibrational spectra of polymer surfaces in the vibrational range of 2700 to 3100 cm-1. Strong correlations are established between surface chemistry and surface structure as probed by SFG and mechanical properties measured by SFM on the surfaces. In these studies segregation of low surface energy moieties, from the bulk of the polymer to the surface have been studied. It was found that surface segregation occurs in miscible polymer blends and a small concentration of surface active polymer can be used to totally modify the surface properties of the blend. A novel high vacuum SFM was built to do temperature dependent measurements of mechanical changes occurring at the surface of polypropylene during the glass transition of the polymer. Using this instrument the modulus and friction of polypropylene was measured in the range of room temperature to ˜-60°C. An increase in the ordering of the backbone of the polymer chains below the glass transition measured by SFG correlates well with the increase in modulus measured on the same surface with SFM. Friction measurements have been done on polyethylene with three different instruments by applying loads ranging from nN to sub newton i.e. over eight orders of magnitude. Pressure and contact area effects were observed to play a significant role in determining the frictional response of the polymer

  20. The Vibration and Acoustic Properties of Pipes with Squeeze Film and Some Friction Damping Systems.

    NASA Astrophysics Data System (ADS)

    Li, Meng

    1991-01-01

    Available from UMI in association with The British Library. This study was motivated by the need to decrease the noise radiation and vibration of pipework in power plants, particularly at elevated temperature. A thin circular cylindrical shell has been studied theoretically. The exact solutions for natural frequencies of the symmetrical and anti-symmetrical modes for cylindrical shell vibration have been derived in matrix form. Using this theory, numerical results for natural frequencies and mode shapes with free-free, clamped-free and clamped -clamped boundary conditions have been evaluated. Based upon studies of the thin cylindrical shell theory and the physical phenomenon of air film damping of two parallel plates, the theory for predicting the loss factor of an annular double pipe damping system with a very small air gap has been developed. Flugge's thin shell equations of motion and the Navier-Stokes equation for viscous fluid were employed in the analysis. The fluid motion was expressed in terms of the shell displacement by using a travelling wave type solution. The solutions gave the fluid velocity profiles and stresses in the clearance between two cylindrical, concentric shells. According to the definition of energy dissipated in the fluid, an equation was derived for predicting the loss factor of the whole damping system. Based on the principle of similarity, an optimum design for a system generating squeeze film damping in pipes has been made. The theory was then extended to study the damping caused by various kinds of viscous fluid in the gap between the two annular structures. Experiments have been carried out to investigate the loss factor of the double pipe system with in-phase and out-of-phase modes of vibration. Friction damping has been studied experimentally on a thin-walled pipe with a coiled steel spring or wire rope attached or with a mineral wool wrapping. Flexural vibration was examined in the experiments. This study included an experimental

  1. Neutron transfer versus inelastic surface vibrations in the enhancement of sub-barrier fusion excitation function data and the energy dependent Woods-Saxon potential

    NASA Astrophysics Data System (ADS)

    Singh Gautam, Manjeet

    2015-02-01

    This work deeply analyzed the relative importance of the neutron transfer channels and inelastic surface vibrations of colliding nuclei in the sub-barrier fusion enhancement of various heavy ion systems using an energy dependent Woods-Saxon potential (EDWSP) model in conjunction with a one-dimensional Wong formula and the coupled channel formulation using the code CCFULL. The multi-phonon vibrational states of colliding nuclei and the nucleon transfer channels are found to be dominant internal degrees of freedom. The coupling between the relative motion of reactants and these relevant channels produces anomalously large sub-barrier fusion enhancement over the expectations of the one-dimensional barrier penetration model. In some cases, the influence of neutron transfer dominates over the couplings to low lying surface vibrational states of collision partners. Furthermore, the effects of coupling to inelastic surface excitations and the impact of neutron transfer channels with positive ground state Q-values are imitated due to energy dependence in the Woods-Saxon potential. In the EDWSP model calculations, a wide range for the diffuseness parameter, which is much larger than the value extracted from the elastic scattering data, is needed to account for the observed fusion enhancement in the close vicinity of the Coulomb barrier.

  2. Observation of Ortho-Para Dependence of Pressure Broadening Coefficient in Acetylene νb{1}+νb{3} Vibration Band Using Dual-Comb Spectroscopy

    NASA Astrophysics Data System (ADS)

    Iwakuni, Kana; Okubo, Sho; Inaba, Hajime; Onae, Atsushi; Hong, Feng-Lei; Sasada, Hiroyuki; Yamada, Koichi MT

    2016-06-01

    We observe that the pressure-broadening coefficients depend on the ortho-para levels. The spectrum is taken with a dual-comb spectrometer which has the resolution of 48 MHz and the frequency accuracy of 8 digit when the signal-to-noise ratio is more than 20. In this study, about 4.4-Tz wide spectra of the P(31) to R(31) transitions in the νb{1}+νb{3} vibration band of 12C_2H_2 are observed at the pressure of 25, 60, 396, 1047, 1962 and 2654 Pa. Each rotation-vibration absorption line is fitted to Voight function and we determined pressure-broadening coefficients for each rotation-vibration transition. The Figure shows pressure broadening coefficient as a function of m. Here m is J"+1 for R and -J" for P-branch. The graph shows obvious dependence on ortho and para. We fit it to Pade function considering the population ratio of three-to-one for the ortho and para levels. This would lead to detailed understanding of the pressure boarding mechanism. S. Okubo et al., Applied Physics Express 8, 082402 (2015)

  3. Effects of stress ratio on the temperature-dependent high-cycle fatigue properties of alloy steels

    NASA Astrophysics Data System (ADS)

    Lü, Zhi-yang; Wan, Ao-shuang; Xiong, Jun-jiang; Li, Kuang; Liu, Jian-zhong

    2016-12-01

    This paper addresses the effects of stress ratio on the temperature-dependent high-cycle fatigue (HCF) properties of alloy steels 2CrMo and 9CrCo, which suffer from substantial vibrational loading at small stress amplitude, high stress ratio, and high frequency in the high-temperature environments in which they function as blade and rotor spindle materials in advanced gas or steam turbine engines. Fatigue tests were performed on alloy steels 2CrMo and 9CrCo subjected to constant-amplitude loading at four stress ratios and at four and three temperatures, respectively, to determine their temperature-dependent HCF properties. The interaction mechanisms between high temperature and stress ratio were deduced and compared with each other on the basis of the results of fractographic analysis. A phenomenological model was developed to evaluate the effects of stress ratio on the temperature-dependent HCF properties of alloy steels 2CrMo and 9CrCo. Good correlation was achieved between the predictions and actual experiments, demonstrating the practical and effective use of the proposed method.

  4. Vibrational properties of polymer and quenched CsC{60} phases

    NASA Astrophysics Data System (ADS)

    Sauvajol, J.-L.; Anglaret, E.; Chesnel, K.; Palpacuer, M.; Girard, A.; Moreac, A.; Ameline, J.-C.; Delugeard, Y.; Hennion, B.

    1998-06-01

    We report new results on the vibrational dynamics of polymer and quenched CSC{60} phases. Both the splitting and the structure of new activated lines of polymer CsC{60} are in agreement with the lowering of C{60} molecular symmetry from Ih to D{2h}. An inelastic neutron investigation on polymer and quenched CsC{60} is reported. It allows one to identify the vibrational signature of the low-temperature (T < 150 K) ordered monomer phase on quenched CsC{60}. Nous présentons un certain nombre de résultats originaux concernant la dynamique vibrationnelle de la phase polymère et des phases obtenues par trempe du CsC{60}. Les spectres infrarouge de la phase polymère sont interprétés dans le cadre d'un abaissement de la symétrie du monomère C{60} de Ih à D{2h}. Une étude par diffusion neutronique de la phase polymère et des phases obtenues par trempe a été réalisée. Elle a permis en particulier de déterminer la 'signature' vibrationnelle d'une phase ordonnée monomère à très basse température (T < 150 K) dans le CsC{60} trempé.

  5. Vibrational properties of alpha- and sigma-phase Fe-Cr alloy.

    PubMed

    Dubiel, S M; Cieslak, J; Sturhahn, W; Sternik, M; Piekarz, P; Stankov, S; Parlinski, K

    2010-04-16

    Experimental and theoretical studies, of the Fe-partial phonon density of states (PDOS) for Fe52.5Cr47.5 alloy having alpha and sigma phases were carried out. The former using the nuclear resonant inelastic x-ray scattering method, and the latter with the direct one. Characteristic features of PDOS, which distinguish one phase from the other, were revealed and successfully reproduced by the theory. Data pertinent to the dynamics such as the Lamb-Mössbauer factor, f, the kinetic energy per atom, E(k), and the mean force constant, D, were directly derived, while vibrational specific heat at constant volume, C(V), and vibrational entropy, S were calculated using the Fe partial PDOS. Based on the values of f and C(V), we determined Debye temperatures, Theta(D). An excellent agreement for some quantities derived from experiment and first-principles theory, like C(V) and quite good ones for others like D and S were obtained.

  6. Revealing structural properties of the marine nanolayer from vibrational sum frequency generation spectra

    NASA Astrophysics Data System (ADS)

    Laß, K.; Friedrichs, G.

    2011-08-01

    Natural nanolayers originating from sea surface and subsurface water samples collected in the Baltic Sea have been investigated using surface-sensitive vibrational sum frequency generation (VSFG) spectroscopy. Distinct spectral signatures of CH and OH bond stretch vibrations have been detected at wavenumbers ranging from 2700 to 3900 cm-1. Measured water-air interface spectra as well as observed signal intensity trends are discussed in terms of composition and structure of the natural organic nanolayer. Reasoning was based on the comparison with reference spectra, spectral trends inferred from previous VSFG studies, reported average composition of dissolved organic matter in seawater, and simplified assumption that surfactants can be classified as soluble (wet) and insoluble (dry) surfactants. Wet surfactants have been found to be dominant, and often lipid-like compounds form a very dense surfactant nanolayer. Supported by comparison spectra of xanthan gum solutions, the observed VSFG spectral signatures were tentatively assigned to lipopolysaccharides or other lipid-like compounds embedded in colloidal matrices of polymeric material. In addition, VSFG spectra of a polluted harbor water sample and a water sample covered with diesel oil are reported.

  7. Vibrational dynamics and solvatochromism of the label SCN in various solvents and hemoglobin by time dependent IR and 2D-IR spectroscopy.

    PubMed

    van Wilderen, Luuk J G W; Kern-Michler, Daniela; Müller-Werkmeister, Henrike M; Bredenbeck, Jens

    2014-09-28

    We investigated the characteristics of the thiocyanate (SCN) functional group as a probe of local structural dynamics for 2D-IR spectroscopy of proteins, exploiting the dependence of vibrational frequency on the environment of the label. Steady-state and time-resolved infrared spectroscopy are performed on the model compound methylthiocyanate (MeSCN) in solvents of different polarity, and compared to data obtained on SCN as a local probe introduced as cyanylated cysteine in the protein bovine hemoglobin. The vibrational lifetime of the protein label is determined to be 37 ps, and its anharmonicity is observed to be lower than that of the model compound (which itself exhibits solvent-independent anharmonicity). The vibrational lifetime of MeSCN generally correlates with the solvent polarity, i.e. longer lifetimes in less polar solvents, with the longest lifetime being 158 ps. However, the capacity of the solvent to form hydrogen bonds complicates this simplified picture. The long lifetime of the SCN vibration is in contrast to commonly used azide labels or isotopically-labeled amide I and better suited to monitor structural rearrangements by 2D-IR spectroscopy. We present time-dependent 2D-IR data on the labeled protein which reveal an initially inhomogeneous structure around the CN oscillator. The distribution becomes homogeneous after 5 picoseconds so that spectral diffusion has effectively erased the 'memory' of the CN stretching frequency. Therefore, the 2D-IR data of the label incorporated in hemoglobin demonstrate how SCN can be utilized to sense rearrangements in the local structure on a picosecond timescale.

  8. Vanillin and isovanillin: Comparative vibrational spectroscopic studies, conformational stability and NLO properties by density functional theory calculations

    NASA Astrophysics Data System (ADS)

    Balachandran, V.; Parimala, K.

    This study is a comparative analysis of FT-IR and FT-Raman spectra of vanillin (3-methoxy-4-hydroxybenzaldehyde) and isovanillin (3-hydroxy-4-methoxybenzaldehyde). The molecular structure, vibrational wavenumbers, infrared intensities, Raman scattering activities were calculated for both molecules using the B3LYP density functional theory (DFT) with the standard 6-311++G∗∗ basis set. The computed values of frequencies are scaled using multiple scaling factors to yield good coherence with the observed values. The calculated harmonic vibrational frequencies are compared with experimental FT-IR and FT-Raman spectra. The geometrical parameters and total energies of vanillin and isovanillin were obtained for all the eight conformers (a-h) from DFT/B3LYP method with 6-311++G∗∗ basis set. The computational results identified the most stable conformer of vanillin and isovanillin as in the "a" form. Non-linear properties such as electric dipole moment (μ), polarizability (α), and hyperpolarizability (β) values of the investigated molecules have been computed using B3LYP quantum chemical calculation. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecules.

  9. DFT study of structural, electronic, vibrational, and magnetic properties of the chirality cage-like molecule C24O12.

    PubMed

    Liu, Feng-Ling; Wang, Chen-Hui

    2008-10-01

    Bonding, vibrational and magnetic properties of the cage-like molecule C24O12 are studied by DFT calculations. Infrared- and Raman-active vibrational frequencies of the cage-like molecule C24O12 are assigned. Two 13C and one 17O nuclear magnetic resonance (NMR) spectral signals of the cage-like molecule C24O12 are characterized. Heat of formation of the cage-like molecule C24O12 is estimated. Compared to C60 and the cage-like molecule C24O12, only from the thermodynamic points of view, C24O12 is more stable than C60. Thus we believe that the cage-like molecule C24O12 has sufficient stability to allow its experimental preparation. We proposed that it could be synthesized by using the condensation of molecules C6(OH)6 and C12Cl12. Since the symmetry of C24O12 is D6, it is a chiral molecule.

  10. Microstructure formation mechanism and properties of AZ61 alloy processed by melt treatment with vibrating cooling slope and semisolid rolling

    NASA Astrophysics Data System (ADS)

    Zhao, Zhan Yong; Guan, Ren Guo; Wang, Xiang; Li, Yang; Dong, Lei; Lee, Chong Soo; Liu, Chun Ming

    2013-09-01

    A melt treatment with a vibrating cooling slope and a semisolid rolling process to produce an AZ61 alloy strip was proposed. The microstructure formation mechanism and the properties of the AZ61 alloy produced by the proposed process were investigated. Due to the high cooling rate and stirring action caused by the vibration cooling slope, the nucleation rate was greatly improved, which caused the formation of fine spherical or rosette primary grains. During the rolling process, the solid fraction increased from the entrance to the exit of the roll gap, and under the shearing action of the roller, the distribution of solute in the melt was homogenous, and the primary grains grew further. When the casting temperature was 680 °C, a strip with a cross section of 4 mm×160 mm was produced and a homogeneous microstructure was obtained. The ultimate tensile strength of the AZ61 alloy strip produced by the proposed method reached 242 MPa, and the corresponding elongation to failure was 4%, which were better than those achieved in previous similar studies.

  11. Time-dependent hygrothermomechanical properties of a structural adhesive

    NASA Astrophysics Data System (ADS)

    You, Jianmin

    This research determines the effect of hygro-thermal environment and strain rate on the tensile properties and develop a method to determine the long-term durability of structural adhesive FM300k. Topics related to structural adhesives are reviewed, including development history, classification, application, and chemical structure. Most high performance structural adhesives are epoxies with viscoelastic behavior which is greatly affected by relative humidity (RH), temperature, and strain rate. Theories for modeling the viscoelastic materials are also investigated. A testing system was developed with which the time-dependent hygro-thermo-mechanical properties of structural adhesives can be measured. This effort consists of building tensiometers and environmental chambers, controlling RH and temperature, preparing and conditioning specimens, applying displacements with a computer-controlled stepper motor, developing C++ and LabVIEW programs, and acquiring data automatically. Tests performed in the present study include thermal expansion and moisture swelling, tensile creep and stress relaxation, monotonic tensile tests, and adiabatic cooling. Tensile stress-strain curves are measured at different RHs (15%, 50% and 85%), temperature (--15°, 30° and 50°C) and strain rate (10-2, 10-4, 10-6 and 10 -8 s-1) to determine the effects of batch, loading method, environment, strain rate, and adhesive. Results from the five series of tests show very good correlation and indicate the excellent performance, high reliability, and reproducibility of the testing system developed in the present study. Mathematical models of creep and stress relaxation are used to predict the long-term durability of structural adhesive FM 300k. The concept of a master stress-strain curve for polymeric materials is introduced based on the results of the monotonic tensile tests. Using a master stress-strain curve, the long-term hygro-thermo-mechanical properties of structural adhesive FM300k can be

  12. Noninvasive Determination of Bone Mechanical Properties Using Vibration Response: A Refined Model and Validation in vivo

    NASA Technical Reports Server (NTRS)

    Roberts, S. G.; Hutchinson, T. M.; Arnaud, S. B.; Kiratli, B. J; Steele, C. R.

    1996-01-01

    Accurate non-invasive mechanical measurement of long bones is made difficult by the masking effect of surrounding soft tissues. Mechanical response tissue analysis (MRTA) offers a method for separating the effects of the soft tissue and bone; however, a direct validation has been lacking. A theoretical analysis of wave propagation through the compressed tissue revealed a strong mass effect dependent on the relative accelerations of the probe and bone. The previous mathematical model of the bone and overlying tissue system was reconfigured to incorporate the theoretical finding. This newer model (six-parameter) was used to interpret results using MRTA to determine bone cross-sectional bending stiffness, EI(sub MRTA). The relationship between EI(sub MRTA) and theoretical EI values for padded aluminum rods was R(sup 2) = 0.999. A biological validation followed using monkey tibias. Each bone was tested in vivo with the MRTA instrument. Postmortem, the same tibias were excised and tested to failure in three-point bending to determine EI(sub 3-PT) and maximum load. Diaphyseal bone mineral density (BMD) measurements were also made. The relationship between EI(sub 3-PT) and in vivo EI(sub MRTA) using the six-parameter model is strong (R(sup 2) = 0.947) and better than that using the older model (R(sup 2) = 0.645). EI(sub MRTA) and BMD are also highly correlated (R(sup 2) = 0.853). MRTA measurements in vivo and BMD ex vivo are both good predictors of scaled maximum strength (R(sup 2) = 0.915 and R(sup 2) = 0.894, respectively). This is the first biological validation of a non- invasive mechanical measurement of bone by comparison to actual values. The MRTA technique has potential clinical value for assessing long-bone mechanical properties.

  13. Noninvasive Determination of Bone Mechanical Properties using Vibration Response: A Refined Model and Validation in vivo

    NASA Technical Reports Server (NTRS)

    Roberts, S. G.; Hutchinson, T. M.; Arnaud, S. B.; Steele, C. R.; Kiratli, B. J.; Martin, R. B.

    1996-01-01

    Accurate non-invasive mechanical measurement of long bones is made difficult by the masking effect of surrounding soft tissues. Mechanical Response Tissue Analysis (MRTA) offers a method for separating the effects of the soft tissue and bone; however, a direct validation has been lacking. A theoretical analysis of wave propagation through the compressed tissue revealed a strong mass effect dependent on the relative accelerations of the probe and bone. The previous mathematical model of the bone and overlying tissue system was reconfigured to incorporate the theoretical finding. This newer model (six-parameter) was used to interpret results using MRTA to determine bone cross-sectional bending stiffness, EI(sub MRTA). The relationship between EI(MRTA) and theoretical EI values for padded aluminum rods was R(exp 2) = 0.999. A biological validation followed using monkey tibias. Each bone was tested in vivo with the MRTA instrument. Postmortem, the same tibias were excised and tested to failure in three-point bending to determine EI(sub 3-PT) and maximum load. Diaphyseal Bone Mineral Density (BMD) measurements were also made. The relationship between E(sub 3-PT) and in vivo EI(sub MRTA) using the six-parameter model is strong (R(exp 2) = 0.947) and better than that using the older model (R(exp 2) = 0.645). EI(MRTA) and BMD are also highly correlated (R(exp 2) = 0.853). MRTA measurements in vivo and BMD ex vivo are both good predictors of scaled maximum strength (R(exp 2) = 0.915 and R(exp 2) = 0.894, respectively). This is the first biological validation of a non-invasive mechanical measurement of bone by comparison to actual values. The MRTA technique has potential clinical value for assessing long-bone mechanical properties.

  14. Effects of Fe substitution on B3-B1 phase transition and structural, vibrational, and electronic properties of ZnS from DFT calculations

    NASA Astrophysics Data System (ADS)

    Das, Pratik Kr.; Mandal, Nibir; Arya, A.

    2017-02-01

    Naturally occurring zinc sulfide (ZnS) contains a substantial amount of iron (Fe) in its crystal structure. This study explores the possible effects of such Fe impurity on the physical properties of its two phases: B3 and B1, crystallizing in a cubic system with zinc blend (ZB, space group: F-43m) and rock salt (RS, space group: Fm-3m) structures. We have performed ab-initio calculations within density functional theory (DFT) to determine the equilibrium volumes of B3- and B1-ZnS phases, doped with Fe in varying concentrations (0% to 25%), and their corresponding lattice structures. Using the enthalpy cross-over, we determine the pressure-dependent B3 to B1 transition as a function of Fe concentration. Our DFT calculations suggest an inverse relation of the transition pressure with Fe content. For pure ZnS, the transition occurs at 17 GPa, which drops to ˜12 GPa for 25% Fe. This study also provides a first-hand analysis of the elastic constants (C11, C12, and C44) to show the effects of Fe impurity on the mechanical properties of ZnS phases. Their values generally drop due to Fe and the differences widen with increasing pressure. Fe causes large softening of C44, especially for the B1 phase. We have also performed phonon calculations to characterize the vibrational properties and explain the pressure dependent structural instability of the B3- ZnS. Finally, our calculations of the electronic structures show a transition of semi-conductor to conductor behavior of ZnS with incorporation of Fe impurity.

  15. Force field dependent solution properties of glycine oligomers

    PubMed Central

    Drake, Justin A.

    2015-01-01

    Molecular simulations can be used to study disordered polypeptide systems and to generate hypotheses on the underlying structural and thermodynamic mechanisms that govern their function. As the number of disordered protein systems investigated with simulations increase, it is important to understand how particular force fields affect the structural properties of disordered polypeptides in solution. To this end, we performed a comparative structural analysis of Gly3 and Gly10 in aqueous solution from all-atom, microsecond MD simulations using the CHARMM 27 (C27), CHARMM 36 (C36), and Amber ff12SB force fields. For each force field, Gly3 and Gly10 were simulated for at least 300 ns and 1 μs, respectively. Simulating oligoglycines of two different lengths allows us to evaluate how force field effects depend on polypeptide length. Using a variety of structural metrics (e.g. end-to-end distance, radius of gyration, dihedral angle distributions), we characterize the distribution of oligoglycine conformers for each force field and show that each sample conformation space differently, yielding considerably different structural tendencies of the same oligoglycine model in solution. Notably, we find that C36 samples more extended oligoglycine structures than both C27 and ff12SB. PMID:25952623

  16. Frequency-dependent acoustic properties of gassy marine sediments

    NASA Astrophysics Data System (ADS)

    Best, Angus I.; Tuffin, Michael D. J.; Dix, Justin K.; Bull, Jonathan M.

    2003-10-01

    Acoustic velocity and attenuation were measured during two in-situ experiments in gassy intertidal muds in Southampton Water, United Kingdom. The horizontal transmission results gave frequency-independent velocity (1431 m/s) and attenuation (4 dB/m) over the frequency range 600 to 3000 Hz, representative of the soft (non-gassy) muds shallower than about 1 m. The results from a vertical transmission experiment straddling the top of the gassy zone (about 1 m depth) showed strong frequency-dependent velocity and attenuation over 600 to 3000 Hz. They showed velocity and attenuation maxima predicted by the Anderson and Hampton model, associated with gas bubble resonance. Moreover, attenuation maxima shifted in frequency with water depth over a tidal cycle that was monitored, suggesting variations in gas bubble size with hydrostatic pressure. X-ray CT images on a sealed core from the site revealed vertically-aligned, centimeter-scale, gas-filled cracks in the muddy sediments. Ultrasonic (300 to 700 kHz) velocities and attenuations were higher in the gassy zone than in the nongassy parts of the core. Overall, the results give a fascinating insight into the acoustical behavior of gassy sediments that could be used to extract sediment physical properties information from seabed acoustic reflection data. [Work supported by NERC].

  17. Soft self-assembled nanoparticles with temperature-dependent properties

    NASA Astrophysics Data System (ADS)

    Rovigatti, Lorenzo; Capone, Barbara; Likos, Christos N.

    2016-02-01

    The fabrication of versatile building blocks that reliably self-assemble into desired ordered and disordered phases is amongst the hottest topics in contemporary materials science. To this end, microscopic units of varying complexity, aimed at assembling the target phases, have been thought, designed, investigated and built. Such a path usually requires laborious fabrication techniques, especially when specific functionalisation of the building blocks is required. Telechelic star polymers, i.e., star polymers made of a number of f di-block copolymers consisting of solvophobic and solvophilic monomers grafted on a central anchoring point, spontaneously self-assemble into soft patchy particles featuring attractive spots (patches) on the surface. Here we show that the tunability of such a system can be widely extended by controlling the physical and chemical parameters of the solution. Indeed, under fixed external conditions the self-assembly behaviour depends only on the number of arms and on the ratio of solvophobic to solvophilic monomers. However, changes in temperature and/or solvent quality make it possible to reliably change the number and size of the attractive patches. This allows the steering of the mesoscopic self-assembly behaviour without modifying the microscopic constituents. Interestingly, we also demonstrate that diverse combinations of the parameters can generate stars with the same number of patches but different radial and angular stiffness. This mechanism could provide a neat way of further fine-tuning the elastic properties of the supramolecular network without changing its topology.

  18. Dimers of heavy p-elements of groups IV-VI: Electronic, vibrational, and magnetic properties

    NASA Astrophysics Data System (ADS)

    Borisova, S. D.; Rusina, G. G.; Eremeev, S. V.; Chulkov, E. V.

    2016-04-01

    Equilibrium lengths and binding energies, vibrational frequencies, width of the HOMO-LUMO gap, and the magnetic anisotropy energies for one- and two-component dimers of heavy p elements of Groups IV (Sn, Pb), V (Sb, Bi), and VI (Se, Te) with a pronounced relativistic effect have been calculated with the use of the formalism of the density functional theory. It has been shown that it is necessary to take into account the spin-orbit coupling, which significantly affects the energy parameters of clusters. The analysis of the data obtained has revealed that the Pb-Te, Pb-Se, Sn-Te, and Sn-Se dimers have the widest gap at the Fermi level and the lowest reactivity. The magnetic anisotropy energy has been calculated for all single- and doublecomponent dimers and the direction of the easy magnetization axis has been determined.

  19. Compositional effects on the vibrational properties of (Mg,Fe)O

    NASA Astrophysics Data System (ADS)

    Steinhardt, W.; Jackson, J. M.; Wicks, J. K.; Sturhahn, W.

    2010-12-01

    One of the main constituents of Earth's lower mantle is (Mg,Fe)O periclase. Iron-poor (Mg1-xFex), with x<40, is of interest because it has been found to be in equilibrium with phase assemblages consisting of CaSiO3-perovskite and (Mg,Fe)(Si,Al)O3-perovskite under shallow lower mantle conditions (e. g., Irifune 1994). However, the partitioning of iron in deeper mantle assemblages is not certain. Nevertheless, the preferential partitioning of iron into periclase has been observed in the presence of perovskite and post-perovskite (e.g., Sakai et al. 2010). Further enrichment of iron may occur in the deepest regions due to interactions with the liquid iron-dominant outer core or fractional crystallization from a magma ocean (Labrosse et al. 2007). Although several measurements exist for iron-poor periclase and a few exist for iron-rich periclase, very few vibrational studies have been done on the intermediate composition. We present nuclear resonant inelastic x-ray scattering (NRIXS) measurements on (Mg0.5Fe0.5)O at ambient conditions. The 57Fe-weighted phonon density of states (PDOS) was determined from the raw data. Using the low energy region of the PDOS and the density of (Mg0.5Fe0.5)O, the Debye sound velocity (VD) is determined. With known bulk modulus, density, and VD, the seismically relevant compressional (VP) and shear (VS) are calculated. Good agreement is found when comparing to past ambient pressure studies on iron-bearing (Mg,Fe)O using various methods (e.g., Jacobsen et al. 2004; Lin et al. 2006; Wicks et al. 2010). Other parameters derived from the PDOS are also useful in obtaining a full understanding of the (Mg,Fe)O solid solution. These parameters include the average Lamb-Mössbauer factor (fLM), vibrational specific heat per atom at constant volume (cV), the vibrational entropy per atom (Svib), the mean force constant (D), and the vibrational kinetic energy (EK) of the 57Fe nucleus. We will discuss these parameters in the context of previous NRIXS

  20. An atomistic simulation of the structural and vibrational properties of A4Fe3Al32 (A = Th, U)

    NASA Astrophysics Data System (ADS)

    Qian, Ping; Hu, Qing-Yun; Shen, Jiang; Yu-Feng; Pan, Hao-Yang; Hu, Pan

    2010-06-01

    An atomistic simulation of the structural properties of the new ternary A4Fe3Al32 compounds, where A is Th, U, has been carried out using interatomic pair potentials based on the lattice inversion method. A4Fe3Al32 adopts the orthorhombic structure described by space group Cmmm. The unit cell contains 77 atoms which occupy 78 positions. Fe atoms prefer to substitute for Al in 4h sites. The Wyckoff positions 4g and 2d are partially occupied by Fe atoms. Calculated lattice constants are found to agree with a report in the literature. In particular, the phonon densities of states of these actinide compounds were evaluated for the first time. The analysis for the inverted potentials explains qualitatively the contributions of different atoms to the vibrational modes.

  1. Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: The role of the potential

    SciTech Connect

    Bauchy, M.

    2014-07-14

    We study a calcium aluminosilicate glass of composition (SiO{sub 2}){sub 0.60}(Al{sub 2}O{sub 3}){sub 0.10}(CaO){sub 0.30} by means of molecular dynamics. To this end, we conduct parallel simulations, following a consistent methodology, but using three different potentials. Structural and elastic properties are analyzed and compared to available experimental data. This allows assessing the respective abilities of the potentials to produce a realistic glass. We report that, although all these potentials offer a reasonable glass structure, featuring tricluster oxygen atoms, their respective vibrational and elastic predictions differ. This allows us to draw some general conclusions about the crucial role, or otherwise, of the interaction potential in silicate systems.

  2. Structural, vibrational, and elastic properties of a calcium aluminosilicate glass from molecular dynamics simulations: the role of the potential.

    PubMed

    Bauchy, M

    2014-07-14

    We study a calcium aluminosilicate glass of composition (SiO2)0.60(Al2O3)0.10(CaO)0.30 by means of molecular dynamics. To this end, we conduct parallel simulations, following a consistent methodology, but using three different potentials. Structural and elastic properties are analyzed and compared to available experimental data. This allows assessing the respective abilities of the potentials to produce a realistic glass. We report that, although all these potentials offer a reasonable glass structure, featuring tricluster oxygen atoms, their respective vibrational and elastic predictions differ. This allows us to draw some general conclusions about the crucial role, or otherwise, of the interaction potential in silicate systems.

  3. Vibrational and structural properties of amorphous n-butanol: A complementary Raman spectroscopy and X-ray diffraction study

    NASA Astrophysics Data System (ADS)

    Hédoux, Alain; Guinet, Yannick; Paccou, L.; Derollez, P.; Danède, F.

    2013-06-01

    Raman spectroscopy and X-ray diffraction experiments were performed in the liquid, undercooled liquid, and glassy states of n-butanol. Clear correlated signatures are obtained below the melting temperature, from both temperature dependences of the low-wavenumber vibrational excitations and the intermediate-range order characterized by a prepeak detected in the different amorphous states. It was found that these features are related to molecular associations via strong hydrogen bonds, which preferentially develop at low temperature, and which are not compatible with the long-range order of the crystal. This study provides information on structural heterogeneities developing in hydrogen-bonded liquids, associated to the undercooled regime and the inherent glass transition. The analysis of the isothermal abortive crystallization, 2 K above the glass transition temperature, has given the opportunity to analyze the early stages of the crystallization and to describe the origin of the frustration responsible for an uncompleted crystallization.

  4. Vibrations of small cobalt clusters on low-index surfaces of copper: Tight-binding simulations

    NASA Astrophysics Data System (ADS)

    Borisova, S. D.; Eremeev, S. V.; Rusina, G. G.; Stepanyuk, V. S.; Bruno, P.; Chulkov, E. V.

    2008-08-01

    Vibrational properties (frequencies, polarizations, and lifetimes) of a single adatom, dimer, and trimer of Co on low-index Cu surfaces, Cu(111), Cu(001), and Cu(110) are studied by using tight-binding second moment approximation interatomic interaction potentials. We show that structural and vibrational properties of the Co clusters strongly depend on the substrate orientation. The longest lifetimes of 1-2.5 ps have been found for high-frequency z -polarized vibrations in all the Co clusters considered. The shortest lifetimes of 0.1-0.8 ps have been obtained for low-frequency horizontal (frustrated translation) vibrational modes.

  5. ORBITAL DEPENDENCE OF GALAXY PROPERTIES IN SATELLITE SYSTEMS OF GALAXIES

    SciTech Connect

    Hwang, Ho Seong; Park, Changbom E-mail: cbp@kias.re.k

    2010-09-01

    We study the dependence of satellite galaxy properties on the distance to the host galaxy and the orbital motion (prograde and retrograde orbits) using the Sloan Digital Sky Survey (SDSS) data. From SDSS Data Release 7, we find 3515 isolated satellite systems of galaxies at z < 0.03 that contain 8904 satellite galaxies. Using this sample, we construct a catalog of 635 satellites associated with 215 host galaxies whose spin directions are determined by our inspection of the SDSS color images and/or by spectroscopic observations in the literature. We divide satellite galaxies into prograde and retrograde orbit subsamples depending on their orbital motion with respect to the spin direction of the host. We find that the number of galaxies in prograde orbit is nearly equal to that of retrograde orbit galaxies: the fraction of satellites in prograde orbit is 50% {+-} 2%. The velocity distribution of satellites with respect to their hosts is found to be almost symmetric: the median bulk rotation of satellites is -1 {+-} 8 km s{sup -1}. It is found that the radial distribution of early-type satellites in prograde orbit is strongly concentrated toward the host while that of retrograde ones shows much less concentration. We also find the orbital speed of late-type satellites in prograde orbit increases as the projected distance to the host (R) decreases while the speed decreases for those in retrograde orbit. At R less than 0.1 times the host virial radius (R < 0.1r{sub vir,host}), the orbital speed decreases in both prograde and retrograde orbit cases. Prograde satellites are on average fainter than retrograde satellites for both early and late morphological types. The u - r color becomes redder as R decreases for both prograde and retrograde orbit late-type satellites. The differences between prograde and retrograde orbit satellite galaxies may be attributed to their different origin or the different strength of physical processes that they have experienced through

  6. Vibration manual

    NASA Technical Reports Server (NTRS)

    Green, C.

    1971-01-01

    Guidelines of the methods and applications used in vibration technology at the MSFC are presented. The purpose of the guidelines is to provide a practical tool for coordination and understanding between industry and government groups concerned with vibration of systems and equipments. Topics covered include measuring, reducing, analyzing, and methods for obtaining simulated environments and formulating vibration specifications. Methods for vibration and shock testing, theoretical aspects of data processing, vibration response analysis, and techniques of designing for vibration are also presented.

  7. Development and Application of New Solid-State Models for Low-Energy Vibrations, Lattice Defects, Entropies of Mixing, and Magnetic Properties

    NASA Astrophysics Data System (ADS)

    Schliesser, Jacob M.

    Low-temperature heat capacity data contain information on the physical properties of materials, and new models continue to be developed to aid in the analysis and interpretation of heat capacity data into physically meaningful properties. This work presents the development of two such models and their application to real material systems. Equations describing low-energy vibrational modes with a gap in the density of states (DOS) have been derived and tested on several material systems with known gaps in the DOS, and the origins of such gaps in the DOS are presented. Lattice vacancies have been shown to produce a two-level system that can be modeled with a sum of low-energy Schottky anomalies that produce an overall linear dependence on temperature in the low-temperature heat capacity data. These two models for gaps in the vibrational DOS and the relationship between a linear heat capacity and lattice vacancies and many well-known models have been applied to several systems of materials to test their validity and applicability as well as provide greater information on the systems themselves. A series of bulk and nanoscale Mn-Fe and Co-Fe spinel solid solutions were analyzed using the entropies derived from heat capacity data, and excess entropies of mixing were determined. These entropies show that changes in valence, cation distribution, bonding, and the microstructure between the mixing ions is non-ideal, especially in the nanoparticles. The heat capacity data of ten Al doped TiO2 anatase nanoparticle samples have also been analyzed to show that the Al3+ dopant ions form small regions of short-range order, similar to a glass, within the TiO2 particles, while the overall structure of TiO2 remains unchanged. This has been supported by X-ray diffraction (XRD) and electron energy-loss spectroscopy and provides new insights to the synthesis and characterization of doped materials. The final investigation examines nanocrystalline CuO using heat capacities, magnetization

  8. Fabrication and investigation on field-dependent properties of natural rubber based magneto-rheological elastomer isolator

    NASA Astrophysics Data System (ADS)

    Ain Abd Wahab, Nurul; Amri Mazlan, Saiful; Ubaidillah; Kamaruddin, Shamsul; Intan Nik Ismail, Nik; Choi, Seung-Bok; Haziq Rostam Sharif, Amirul

    2016-10-01

    This study presents a laminated magnetorheological elastomer (MRE) isolator which applies to vibration control in practice. The proposed isolator is fabricated with multilayer MRE sheets associated with the natural rubber (NR) as a matrix, and steel plates. The fabricated MRE isolator is then magnetically analysed to achieve high magnetic field intensity which can produce high damping force required for effective vibration control. Subsequently, the NR-based MRE specimen is tested to identify the field-dependent rheological properties such as storage modulus with 60 weight percentage of carbonyl iron particles. It is shown from this test that the MR effect of MRE specimen is quantified to reach up to 120% at 0.8 T. Following the design stage, the electromagnetic simulation using the finite element method magnetic (FEMM) software is carried out for analysing the magnetic flux distribution in the laminated MRE isolator. The laminated MRE isolator is then examined to a series of compression for static and dynamic test under various applied currents using the dynamic fatigue machine and biaxial dynamic testing machine. It is shown that the static compression force is increased by 14.5% under strong magnetic field compared to its off-state. Meanwhile, the dynamic compression test results show that the force increase of the laminated MRE isolator is up to 16% and 7% for low and high frequency respectively. From the results presented in this work, it is demonstrated that the full-scale concept of the MRE isolator can be one of the potential candidates for vibration control applications by tunability of the dynamic stiffness.

  9. Synthesis, crystal structure, conformational and vibrational properties of 6-acetyl-2,2-dimethyl-chromane.

    PubMed

    Lizarraga, Emilio; Gil, Diego M; Echeverría, Gustavo A; Piro, Oscar E; Catalán, César A N; Ben Altabef, Aída

    2014-06-05

    The 6-acetyl-2,2-dimethyl-chromane compound was synthesized and characterized by IR, Raman, UV-Visible and (1)H NMR spectroscopies. Its solid state structure was determined by X-ray diffraction methods. The substance crystallizes in the triclinic P-1 space group with a=5.9622(5) Å, b=10.342(1) Å, c=10.464(1) Å, α=63.81(1)°, β=81.923(9)°, γ=82.645(9)°, and Z=2 molecules per unit cell. Due to extended π-bonding delocalization a substantial skeletal fragment of the molecule is planar. The vibrational modes were calculated at B3LYP/6-31G(d,p) level and all of them assigned in the IR and Raman spectra. The DFT calculated (1)H NMR spectrum (chemical shifts) were in good agreement with the experimental data. The electronic (UV-Visible) spectrum was calculated using TD-DFT method in gas phase and it was correlated with the experimental data. The assignment and analysis of the frontier HOMO and LUMO orbitals indicate that the absorption bands are mainly originated from π→π(*) transitions. According to DSC measurements the substance presents a melting point of 93°C and decomposes at temperatures higher than 196°C.

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

    NASA Astrophysics Data System (ADS)

    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.

  11. Ultra-High Temperature Sensors Based on Optical Property Modulation and Vibration-Tolerant Interferometry

    SciTech Connect

    Nabeel A. Riza

    2007-03-31

    The goals of the this part of the Continuation Phase 2 period (Oct. 1, 06 to March 31, 07) of this project were to (a) fabricate laser-doped SiC wafers and start testing the SiC chips for individual gas species sensing under high temperature and pressure conditions and (b) demonstrate the designs and workings of a temperature probe suited for industrial power generation turbine environment. A focus of the reported work done via Kar UCF LAMP lab. is to fabricate the embedded optical phase or doped microstructures based SiC chips, namely, Chromium (C), Boron (B) and Aluminum (Al) doped 4H-SiC, and to eventually deploy such laser-doped chips to enable gas species sensing under high temperature and pressure. Experimental data is provided from SiC chip optical response for various gas species such as pure N2 and mixtures of N2 and H{sub 2}, N{sub 2} and CO, N{sub 2} and CO{sub 2}, and N{sub 2} and CH{sub 4}. Another main focus of the reported work was a temperature sensor probe assembly design and initial testing. The probe transmit-receive fiber optics were designed and tested for electrically controlled alignment. This probe design was provided to overcome mechanical vibrations in typical industrial scenarios. All these goals have been achieved and are described in detail in the report.

  12. The influence of bearing stiffness on the vibration properties of statically overdetermined gearboxes

    NASA Astrophysics Data System (ADS)

    Razpotnik, M.; Bischof, T.; Boltežar, M.

    2015-09-01

    In the design process of every modern car, the appropriate acoustic behaviour of each integral part is of great importance. This is particularly so for gearboxes. The stiffness of a rolling-element bearing is one of the main contributors to the transmission of vibrations from the interior of the gearbox to the housing. Many methods have been proposed to determine the bearing stiffness; this stiffness is related to the load in a nonlinear way. In this article, a new method for defining the proper bearing stiffness of statically overdetermined gearboxes is proposed. To achieve this an iterative process is conducted, with an initial guess for the loads on the bearings, which provides the initial values for their stiffnesses. The calculated stiffnesses are then inserted into a finite element method (FEM) model of a gearbox, where the new load vectors on the bearings are calculated. The described process runs until the convergence of the loads on the bearings is reached. Afterwards, the frequency-response functions (FRFs) are numerically calculated. As a reference point for our calculations, the measured FRFs are obtained. The measurements were performed on a simple, but statically overdetermined, gearbox with the option for moment adjustments between the two shafts. The calculated results in the form of FRFs are compared with the measurements.

  13. Dependence of Long Bone Flexural Properties on Bone Mineral Distribution

    NASA Technical Reports Server (NTRS)

    Katz, BethAnn; Cleek, Tammy M.; Whalen, Robert T.; Connolly, James P. (Technical Monitor)

    1995-01-01

    The objective of this study is to assess whether a non-invasive determination of long bone cross-sectional areal properties using bone densitometry accurately estimates true long bone flexural properties. In this study, section properties of two pairs of human female embalmed tibiae were compared using two methods: special analysis of bone densitometry data, and experimental determination of flexural regidities from bone surface strain measurements during controlled loading.

  14. Comment on "Temperature dependence of atomic vibrations in mono-layer graphene" [J. Appl. Phys. 118, 074302 (2015)

    NASA Astrophysics Data System (ADS)

    Susi, T.; Kotakoski, J.

    2016-02-01

    In an interesting recent study [Allen et al., J. Appl. Phys. 118, 074302 (2015)] (see also their Erratum [Allen et al., J. Appl. Phys. 118, 159902 (2015)]), Allen and co-workers measured the mean square amplitudes of graphene lattice vibrations between 100 and 1300 K and used a simplified theoretical approximation for the acoustic phonon modes to evaluate the maximum phonon wavelengths supported by the lattice. By fitting their data using the smallest wave-vector as the fitting parameter, they found this to be significantly smaller than the physical size of the graphene crystallites.

  15. Comment on “Temperature dependence of atomic vibrations in mono-layer graphene” [J. Appl. Phys. 118, 074302 (2015)

    SciTech Connect

    Susi, T. Kotakoski, J.

    2016-02-14

    In an interesting recent study [Allen et al., J. Appl. Phys. 118, 074302 (2015)] (see also their Erratum [Allen et al., J. Appl. Phys. 118, 159902 (2015)]), Allen and co-workers measured the mean square amplitudes of graphene lattice vibrations between 100 and 1300 K and used a simplified theoretical approximation for the acoustic phonon modes to evaluate the maximum phonon wavelengths supported by the lattice. By fitting their data using the smallest wave-vector as the fitting parameter, they found this to be significantly smaller than the physical size of the graphene crystallites.

  16. Carbonyl-functionalized quaterthiophenes: a study of the vibrational Raman and electronic absorption/emission properties guided by theoretical calculations.

    PubMed

    Aragó, Juan; Ponce Ortiz, Rocío; Nieto-Ortega, Belén; Hernández, Víctor; Casado, Juan; Facchetti, Antonio; Marks, Tobin J; Viruela, Pedro M; Ortí, Enrique; López Navarrete, Juan T

    2012-01-16

    This work investigates the evolution of the molecular, vibrational, and optical properties within a family of carbonyl-functionalized quaterthiophenes: 5,5'''-diheptanoyl-2,2':5',2'':5'',2'''-quaterthiophene (1), 5,5'''-diperfluorohexylcarbonyl-2,2':5',2'':5'',2'''-quaterthiophene (2), and 2,7-[bis(5-perfluorohexylcarbonylthien-2-yl)]-4H-cyclopenta[2,1-b:3,4-b']-dithiophene-4-one (3). The analysis is performed by Raman and UV/Vis absorption/excitation/fluorescence spectroscopy in combination with density functional calculations. Theoretical calculations show that substitution with carbonyl groups and perfluorohexyl chains induces progressive quinoidization of the π-conjugated backbone in comparison to the carbonyl-free compound 5,5'''-dimethyl-2,2':5',2'':5'',2'''-quaterthiophene (DM-4T) used as reference. Raman spectra are dominated by a strong Raman line which mainly corresponds to a combination of C-C/C=C stretching vibrations spreading over the whole thiophene core. This band undergoes a remarkable downshift as a consequence of the structural changes induced by the electron-withdrawing groups on the π-conjugated backbone. The band splitting on incorporation of a central carbonyl bridge evidences the formation of two structural domains in the molecule. The excitation and fluorescence spectra recorded at low temperature show well-resolved vibronic structures associated with the most intense collective C-C/C=C stretching mode. Optical absorption and fluorescence bands exhibit remarkable bathochromic dispersion on carbonyl functionalization, indicative of extension of π conjugation. TDDFT calculations enable a detailed description of the trends observed in the absorption spectra. Resonance Raman spectra reflect the structural changes predicted for the S(0)→S(1) electronic transition and evidence the cross-conjugated character that the central carbonyl group confers on 3.

  17. Ultra-High Temperature Sensors Based on Optical Property Modulation and Vibration-Tolerant Interferometry

    SciTech Connect

    Nabeel A. Riza

    2006-09-30

    The goals of the Year 2006 Continuation Phase 2 three months period (April 1 to Sept. 30) of this project were to (a) conduct a probe elements industrial environment feasibility study and (b) fabricate embedded optical phase or microstructured SiC chips for individual gas species sensing. Specifically, SiC chips for temperature and pressure probe industrial applications were batch fabricated. Next, these chips were subject to a quality test for use in the probe sensor. A batch of the best chips for probe design were selected and subject to further tests that included sensor performance based on corrosive chemical exposure, power plant soot exposure, light polarization variations, and extreme temperature soaking. Experimental data were investigated in detail to analyze these mentioned industrial parameters relevant to a power plant. Probe design was provided to overcome mechanical vibrations. All these goals have been achieved and are described in detail in the report. The other main focus of the reported work is to modify the SiC chip by fabricating an embedded optical phase or microstructures within the chip to enable gas species sensing under high temperature and pressure. This has been done in the Kar UCF Lab. using a laser-based system whose design and operation is explained. Experimental data from the embedded optical phase-based chip for changing temperatures is provided and shown to be isolated from gas pressure and species. These design and experimentation results are summarized to give positive conclusions on the proposed high temperature high pressure gas species detection optical sensor technology.

  18. Combined spectroscopic and computational analysis of the vibrational properties of vitamin B12 in its Co3+, Co2+, and Co1+ oxidation states.

    PubMed

    Park, Kiyoung; Brunold, Thomas C

    2013-05-09

    While the geometric and electronic structures of vitamin B12 (cyanocobalamin, CNCbl) and its reduced derivatives Co(2+)cobalamin (Co(2+)Cbl) and Co(1+)cobalamin (Co(1+)Cbl(-)) are now reasonably well established, their vibrational properties, in particular their resonance Raman (rR) spectra, have remained quite poorly understood. The goal of this study was to establish definitive assignments of the corrin-based vibrational modes that dominate the rR spectra of vitamin B12 in its Co(3+), Co(2+), and Co(1+) oxidation states. rR spectra were collected for all three species with laser excitation in resonance with the most intense corrin-based π → π* transitions. These experimental data were used to validate the computed vibrational frequencies, eigenvector compositions, and relative rR intensities of the normal modes of interest as obtained by density functional theory (DFT) calculations. Importantly, the computational methodology employed in this study successfully reproduces the experimental observation that the frequencies and rR excitation profiles of the corrin-based vibrational modes vary significantly as a function of the cobalt oxidation state. Our DFT results suggest that this variation reflects large differences in the degree of mixing between the occupied Co 3d orbitals and empty corrin π* orbitals in CNCbl, Co(2+)Cbl, and Co(1+)Cbl(-). As a result, vibrations mainly involving stretching of conjugated C-C and C-N bonds oriented along one axis of the corrin ring may, in fact, couple to a perpendicularly polarized electronic transition. This unusual coupling between electronic transitions and vibrational motions of corrinoids greatly complicates an assignment of the corrin-based normal modes of vibrations on the basis of their rR excitation profiles.

  19. Spectroscopic and theoretical study of the charge transfer interaction effect on the vibrational modes and nonlinear optical properties in L-asparaginium nitrate crystal

    NASA Astrophysics Data System (ADS)

    Elleuch, Nabil; Abid, Younes; Feki, Habib

    2016-09-01

    Single crystals of L-asparaginium nitrate (LAsnN) were grown by slow evaporation technique. To confirm the crystalline nature of the obtained compound, samples were the subject of an XRPD. The density functional theory (DFT) computations were carried out at B3LYP/6-31G (d) level to reach the optimized geometry, the vibrational spectra and the NLO properties. The excellent agreement between simulated and observed vibrational spectra led to a reliable vibrational assignment. To demonstrate the various charge transfer interactions that stabilize the compound and led to the high nonlinear optical activity, NBO analysis was performed. Also, owing to the hydrogen bond formation, a lowering in the HOMO-LUMO energy gap is noticed. Moreover, as a result of the charge transfer interactions, the symmetry of the nitrate ions was lost and some forbidden modes were excited.

  20. The structures of interstitial hydrogen centers in VO2 in the dilute limit from their vibrational properties and theory

    SciTech Connect

    Yin, W.; Qin, Ying; Fowler, W. B.; Stavola, M.; Boatner, Lynn A.

    2016-07-28

    The introduction of a large concentration of H into VO2 is known to suppress the insulating phase of the metal-insulator transition that occurs upon cooling below 340 K. We have used infrared spectroscopy and complementary theory to study the properties of interstitial H and D in VO2 in the dilute limit to determine the vibrational frequencies, thermal stabilities, and equilibrium positions of isolated interstitial H and D centers. The vibrational lines of several OH and OD centers were observed to have thermal stabilities similar to that of the hydrogen that suppresses the insulating phase. Theory associates two of the four possible OH configurations for Hi in the insulating VO2 monoclinic phase with OH lines seen by experiment. Furthermore, theory predicts the energies and vibrational frequencies for configurations with Hi trapped near a substitutional impurity and suggests such defects as candidates for additional OH centers that have been observed.

  1. Time-dependent formulation of the two-dimensional model of resonant electron collisions with diatomic molecules and interpretation of the vibrational excitation cross sections

    NASA Astrophysics Data System (ADS)

    VáÅa, Martin; Houfek, Karel

    2017-02-01

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

  2. Size-dependent vibration of fluid-conveying double-walled carbon nanotubes using couple stress shell theory

    NASA Astrophysics Data System (ADS)

    Zeighampour, Hamid; Tadi Beni, Y.

    2014-07-01

    This work investigated vibrations and instability of double-walled carbon nanotube (DWCNT) conveying fluid by a modified couple stress theory. For this purpose, Donnell's shell model was developed and, using the modified couple stress theory, the equations of motion and corresponding classical and non-classical boundary conditions of DWCNT were obtained through Hamilton's principle. Then, DWCNT with simple-simple and clamped-clamped supports were investigated. The effect of the van der Waals (vdW) forces was considered between the two walls, and the DWCNT surroundings were modeled as a visco-Pasternak foundation. The governing equations of motion and corresponding boundary conditions were discretized through differential quadrature method (DQM), and the vibration problem was solved by using the boundary conditions. The results show that the effects of fluid velocity, stiffness and damping of the visco-Pasternak foundation, nanotube length, and size parameter in the modified couple stress theory are stronger than in the classical theory. Finally, the effect of vdW forces and presence of fluid in the DWCNT examined on the natural frequencies of DWCNT.

  3. A quantum model for bending vibrations and thermodynamic properties of C3.

    NASA Technical Reports Server (NTRS)

    Hansen, C. F.; Pearson, W. E.

    1973-01-01

    The investigation reported was conducted to clarify the thermodynamic properties of C3 by further developing the limit to the partition function suggested by Strauss and Thiele (1967). A quantum solution for the energy levels of a quadratically perturbed square well potential is presented and the consistency of this limit with observed energy levels is established. In the process a more complete physical picture of the bending C3 molecules emerges. The values of entropy deduced from various measurements of graphite pressure are compared with this limit, and the thermodynamic properties predicted for the limiting case are evaluated.

  4. Size-Dependent Materials Properties Toward a Universal Equation

    PubMed Central

    2010-01-01

    Due to the lack of experimental values concerning some material properties at the nanoscale, it is interesting to evaluate this theoretically. Through a “top–down” approach, a universal equation is developed here which is particularly helpful when experiments are difficult to lead on a specific material property. It only requires the knowledge of the surface area to volume ratio of the nanomaterial, its size as well as the statistic (Fermi–Dirac or Bose–Einstein) followed by the particles involved in the considered material property. Comparison between different existing theoretical models and the proposed equation is done. PMID:20596422

  5. Finite element analysis of effective mechanical properties, vibration and acoustic performance of auxetic chiral core sandwich structures

    NASA Astrophysics Data System (ADS)

    Joshi, Hrishikesh Ravindra

    Honeycomb cellular materials are widely used in engineering applications due to their high strength to weight ratio and controllable effective mechanical properties. The effective properties are controlled by varying the geometry of the repetitive unit cells of honeycomb structure. Sandwich panels made of honeycomb cores are beneficial in many applications including vibration isolation and sound transmission reduction. Sandwich panels with standard honeycomb core configurations have previously been studied with regards to sound transmission behavior. It has been established that the auxetic honeycomb cores, having negative in-plane Poisson's ratio, exhibit higher sound transmission loss as compared to regular honeycomb cores. In this study, the vibration and sound transmission response of novel auxetic chiral honeycomb structures (both hexa-chiral and anti-tetra chiral), have been investigated in detail using finite element analysis with two-dimensional plane elasticity elements. Chiral honeycomb structures are made up of a linear tessellation of periodic unit cell, which consists of circular nodes of radius ' r ' connected to each other by tangent ligaments of length ' L '. The distance between two adjacent circular nodes is ' R '. These geometric parameters are tailored to obtain the chiral structure with desired effective mechanical properties of in-plane Poisson's ratio, Young's modulus and shear modulus. Results show that, for both the hexa-chiral and anti-tetra-chiral configurations with same thickness, structures with smaller node radius 'r' have higher in-plane negative Poisson's ratio, effective Young's modulus, and shear modulus. The Poisson's ratio of anti-tetra-chiral structure with small node radius and thickness is found to approach the limit of -1. A steady state dynamic response of the chiral honeycomb sandwich panel subjected to uniform pressure load on the bottom face-sheet is also investigated over a frequency range of 1 Hz to 2000 Hz. It is

  6. Structural, electronic, thermodynamical and charge transfer properties of Chloramphenicol Palmitate using vibrational spectroscopy and DFT calculations

    NASA Astrophysics Data System (ADS)

    Mishra, Rashmi; Srivastava, Anubha; Sharma, Anamika; Tandon, Poonam; Baraldi, Cecilia; Gamberini, Maria Christina

    2013-01-01

    The global problem of advancing bacterial resistance to newer drugs has led to renewed interest in the use of Chloramphenicol Palmitate (C27H42Cl2N2O6) [Palmitic acid alpha ester with D-threo-(-),2-dichloro-N-(beta-hydroxy-alpha-(hydroxymethyl)-p-nitrophenethyl)acetamide also known as Detereopal]. The characterization of the three polymorphic forms of Chloramphenicol Palmitate (CPP) was done spectroscopically by employing FT-IR and FT-Raman techniques. The equilibrium geometry, various bonding features, and harmonic wavenumbers have been investigated for most stable form A with the help of DFT calculations and a good correlation was found between experimental data and theoretical values. Electronic properties have been analyzed employing TD-DFT for both gaseous and solvent phase. The theoretical calculation of thermodynamical properties along with NBO analysis has also been performed to have a deep insight into the molecule for further applications.

  7. Density functional Studies of structural, electronic and vibrational properties of palladium oxide

    NASA Astrophysics Data System (ADS)

    Kansara, Shivam; Singh, Deobrat; Gupta, Sanjeev K.; Sonvane, Yogesh

    2016-11-01

    In the present paper, structural properties, electronic properties, phonon dispersion curve and Raman spectra at different pressure of the tetragonal palladium oxide (PdO) using density functional theory are discussed. The electronic band structure and density of states (DOS) show the poor metallic behavior of the system but through the hybrid potential calculation show 0.71 eV band gap. The phonon dispersion curve and Raman spectra confirm the stability of the structure while Raman peaks are slightly shifted toward higher frequency due to the applied pressure. Phonon calculations indicate that the PdO structure is stable up to 10 GPa and slightly unstable at 15 GPa pressure. There is no change of the crystallinity with applied pressure which is observed from the intensities of Raman active mode. Palladium oxides are mainly used as a catalysts for catalytic hydrogenation in organic synthesis.

  8. Pore-size dependent effects on structure and vibrations of 1-ethyl-3-methylimidazolium tetrafluoroborate in nanoporous carbon

    NASA Astrophysics Data System (ADS)

    Thürmer, Stephan; Kobayashi, Yoshikazu; Ohba, Tomonori; Kanoh, Hirofumi

    2015-09-01

    We report XRD and IR measurements of 1-ethyl-3-methylimidazolium tetrafluoroborate (EMI-BF4) adsorbed in activated carbons, molecular sieving carbon, and single wall carbon nanohorn, where we specifically chose a wide range of pore sizes from 0.5 nm to 2.5 nm. Electron radial distribution function analysis reveals denser packing upon adsorption in two steps, for pore widths larger and comparable to the ion size. Average ion-distance was decreased by 0.05 nm in the latter case. With support of DFT calculations we identify a suppression of specific vibrational modes, which are interpreted as constrainment by the pore walls. Possible consequences for supercapacitor application are discussed.

  9. A density-functional study on the electronic and vibrational properties of layered antimony telluride.

    PubMed

    Stoffel, Ralf P; Deringer, Volker L; Simon, Ronnie E; Hermann, Raphaël P; Dronskowski, Richard

    2015-03-04

    We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated-including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials.

  10. Processing dependence of mechanical properties of metallic glass nanowires

    SciTech Connect

    Zhang, Qi; Li, Mo; Li, Qi-Kai

    2015-02-16

    Compared to their crystalline counterparts, nanowires made of metallic glass have not only superb properties but also remarkable processing ability. They can be processed easily and cheaply like plastics via a wide range of methods. To date, the underlying mechanisms of how these different processing routes affect the wires' properties as well as the atomic structure remains largely unknown. Here, by using atomistic modeling, we show that different processing methods can greatly influence the mechanical properties. The nanowires made via focused ion beam milling and embossing exhibit higher strength but localized plastic deformation, whereas that made by casting from liquid shows excellent ductility with homogeneous deformation but reduced strength. The different responses are reflected sensitively in the underlying atomic structure and packing density, some of which have been observed experimentally. The presence of the gradient of alloy concentration and surface effect will be discussed.

  11. Dependence of optical properties of calcium bismuthates on synthesis conditions

    NASA Astrophysics Data System (ADS)

    Shtarev, D. S.; Shtareva, A. V.

    2016-08-01

    The article studies optical properties of calcium bismuthate nanoparticles of different composition. For the first time the synthesis of these compounds was produced by the pyrolysis of organic precursors using an organic solvent. Characterization of particles was made by scanning electron microscopy and X-ray analysis. The optical properties were investigated by diffuse reflectance spectroscopy (DRS). It is shown that the type of crystal lattice of the particles of calcium bismuthate determines the possibility to control the optical properties of nanoparticles by varying their composition. The conclusions about the production process and the composition of calcium bismuthate, the most promising for use as a photocatalyst of visible light and solar cells, were made.

  12. Surface coating influence on elastic properties of spruce wood by means of holographic vibration mode visualization

    NASA Astrophysics Data System (ADS)

    Bongova, M.; Urgela, Stanislav

    1999-07-01

    Physicoacoustical properties of wood influenced by surface coating are studied by modal analysis. Resonant spruce plates were coated by stain, nitrocellulose varnish, special violin paint and shellac. The modal testing was performed by electronic speckle pattern interferometry. For this purpose, equipment called VIBROVIZER was used. The collected values of physicoacoustical characteristics (density, Young's modulus, acoustic constant) were compared using the graphic plots of data. The 3D plots help to evaluate wooden plates from a viewpoint of the quality control. This fact offers new opportunity for musical instrument manufacturers.

  13. Density-dependent acoustic properties of PBX 9502

    SciTech Connect

    Brown, Geoffrey W; Thompson, Darla G; Deluca, Racci; Hartline, Ernest L; Hagelberg, Stephanie I

    2009-07-31

    We have measured the longitudinal and shear acoustic velocities of PBX 9502 as a function of density for die-pressed samples over the range 1.795 g/cc to 1.888 g/cc. The density dependence of the velocities is linear. Thermal cycling of PBX 9502 is known to induce irreversible volume growth. We have measured this volume growth dependence on density for a subset of the pressed parts and find that the most growth occurs for the samples with lowest initial density. The acoustic velocity changes due to the volume growth are significant and reflect damage in the samples.

  14. Vibrational properties of epitaxial Bi{sub 4}Te{sub 3} films as studied by Raman spectroscopy

    SciTech Connect

    Xu, Hao; Pan, Wenwu; Chen, Qimiao; Wu, Xiaoyan; Song, Yuxin E-mail: shumin@chalmers.se; Gong, Qian; Lu, Pengfei; Wang, Shumin E-mail: shumin@chalmers.se

    2015-08-15

    Bi{sub 4}Te{sub 3}, as one of the phases of the binary Bi–Te system, shares many similarities with Bi{sub 2}Te{sub 3}, which is known as a topological insulator and thermoelectric material. We report the micro-Raman spectroscopy study of 50 nm Bi{sub 4}Te{sub 3} films on Si substrates prepared by molecular beam epitaxy. Raman spectra of Bi{sub 4}Te{sub 3} films completely resolve the six predicted Raman-active phonon modes for the first time. Structural features and Raman tensors of Bi{sub 4}Te{sub 3} films are introduced. According to the wavenumbers and assignments of the six eigenpeaks in the Raman spectra of Bi{sub 4}Te{sub 3} films, it is found that the Raman-active phonon oscillations in Bi{sub 4}Te{sub 3} films exhibit the vibrational properties of those in both Bi and Bi{sub 2}Te{sub 3} films.

  15. Vibrational spectroscopy and microscopic imaging: novel approaches for comparing barrier physical properties in native and human skin equivalents

    NASA Astrophysics Data System (ADS)

    Yu, Guo; Zhang, Guojin; Flach, Carol R.; Mendelsohn, Richard

    2013-06-01

    Vibrational spectroscopy and imaging have been used to compare barrier properties in human skin, porcine skin, and two human skin equivalents, Epiderm 200X with an enhanced barrier and Epiderm 200 with a normal barrier. Three structural characterizations were performed. First, chain packing and conformational order were compared in isolated human stratum corneum (SC), isolated porcine SC, and in the Epiderm 200X surface layers. The infrared (IR) spectrum of isolated human SC revealed a large proportion of orthorhombically packed lipid chains at physiological temperatures along with a thermotropic phase transition to a state with hexagonally packed chains. In contrast, the lipid phase at physiological temperatures in both porcine SC and in Epiderm 200X, although dominated by conformationally ordered chains, lacked significant levels of orthorhombic subcell packing. Second, confocal Raman imaging of cholesterol bands showed extensive formation of cholesterol-enriched pockets within the human skin equivalents (HSEs). Finally, IR imaging tracked lipid barrier dimensions as well as the spatial disposition of ordered lipids in human SC and Epiderm 200X. These approaches provide a useful set of experiments for exploring structural differences between excised human skin and HSEs, which in turn may provide a rationale for the functional differences observed among these preparations.

  16. A first-principle study of Os-based compounds: Electronic structure and vibrational properties

    NASA Astrophysics Data System (ADS)

    Arıkan, N.; Örnek, O.; Charifi, Z.; Baaziz, H.; Uğur, Ş.; Uğur, G.

    2016-09-01

    The electronic structure, elastic, and phonon properties of OsM (M=Hf, Ti, Y and Zr) compounds are studied using first-principles calculations. Elastic constants of OsY and specific heat capacity of OsM (M=Hf, Ti, Y, and Zr) are reported for the first time. The predicted equilibrium lattice constants are in excellent agreement with experiment. The calculated values of bulk moduli are considerably high but are much smaller than that of Osmium, which is around 400 GPa. The phase stability of the OsM (M=Hf, Ti, Y and Zr) compounds were studied by DOS calculations and the results suggest that OsY is unstable in the B2 phase. The brittleness and ductility properties of OsM (M=Hf, Ti, Y and Zr) are determined. OsM (M=Hf, Ti, Y and Zr) compounds are predicted to be ductile materials. The electronic structure and phonon frequency curves of OsM (M=Hf, Ti, Y and Zr) compounds are obtained. The position of Fermi level of these systems was calculated and discussed in terms of the pseudo gaps. The finite and small DOS at the Fermi level 0.335, 0.375, 1.063, and 0.383 electrons/eV for OsHf, OsTi, OsY, and OsZr, respectively, suggest that OsM (M=Hf, Ti, Y and Zr) compounds are weak metals.

  17. Vibrational averages along thermal lines

    NASA Astrophysics Data System (ADS)

    Monserrat, Bartomeu

    2016-01-01

    A method is proposed for the calculation of vibrational quantum and thermal expectation values of physical properties from first principles. Thermal lines are introduced: these are lines in configuration space parametrized by temperature, such that the value of any physical property along them is approximately equal to the vibrational average of that property. The number of sampling points needed to explore the vibrational phase space is reduced by up to an order of magnitude when the full vibrational density is replaced by thermal lines. Calculations of the vibrational averages of several properties and systems are reported, namely, the internal energy and the electronic band gap of diamond and silicon, and the chemical shielding tensor of L-alanine. Thermal lines pave the way for complex calculations of vibrational averages, including large systems and methods beyond semilocal density functional theory.

  18. Are children moral objectivists? Children's judgments about moral and response-dependent properties.

    PubMed

    Nichols, Shaun; Folds-Bennett, Trisha

    2003-12-01

    Researchers working on children's moral understanding maintain that the child's capacity to distinguish morality from convention shows that children regard moral violations as objectively wrong (e.g. Nucci, L. (2001). Education in the moral domain. Cambridge: Cambridge University Press). However, one traditional way to cast the issue of objectivism is to focus not on conventionality, but on whether moral properties depend on our responses, as with properties like icky and fun. This paper argues that the moral/conventional task is inadequate for assessing whether children regard moral properties as response-dependent. Unfortunately, children's understanding of response-dependent properties has been neglected in recent research. Two experiments are reported showing that children are more likely to treat properties like fun and icky as response-dependent than moral properties like good and bad. Hence, this helps support the claim that children are moral objectivists.

  19. Structural, elastic, electronic, magnetic and vibrational properties of CuCoMnGa under pressure

    SciTech Connect

    İyigör, Ahmet; Uğur, Şule

    2014-10-06

    First principles calculations for the structural, electronic, elastic and phonon properties of the cubic quaternary heusler alloy CuCoMnGa on pressure have been reported by density functional theory (DFT) within generalized gradient approximation (GGA). The calculated values of the elastic constants were used for estimations of the Debye temperatures, the bulk modulus, the shear modulus, the young modulus E, the poisson's ratio σ and the B/G ratio. The elastic constants satisfy all of the mechanical stability criteria. The electronic structures of the ferromagnetic configuration for CuCoMnGa have a metallic character. The estimated magnetic moment per formula unit is 3.76 μ{sub B}. The phonon dispersion is studied using the supercell approach, and the stable nature at 0.2 GPa pressure is observed.

  20. Void galaxy properties depending on void filament straightness

    NASA Astrophysics Data System (ADS)

    Shim, Junsup; Lee, Jounghun; Hoyle, Fiona

    2015-08-01

    We investigate the properties of galaxies belonging to the filaments in cosmic void regions, using the void catalogue constructed by Pan et al. (2012) from the SDSS DR7. To identify galaxy filaments within a void, voids with 30 or more galaxies are selected as a sample. We identify 3172 filaments in 1055 voids by applying the filament finding algorithm utilizing minimal spanning tree (MST) which is an unique linear pattern into which connects all the galaxies in a void. We study the correlations between galaxy properties and the specific size of filament which quantifies the degree of the filament straightness. For example, the average magnitude and the magnitude of the faintest galaxy in filament decrease as the straightness of the filament increases. We also find that the correlations become stronger in rich filaments with many member galaxies than in poor ones. We discuss a physical explanation to our findings and their cosmological implications.

  1. Process dependent thermoelectric properties of EDTA assisted bismuth telluride

    NASA Astrophysics Data System (ADS)

    Kulsi, Chiranjit; Kargupta, Kajari; Banerjee, Dipali

    2016-04-01

    Comparison between the structure and thermoelectric properties of EDTA (Ethylene-diamine-tetra-acetic acid) assisted bismuth telluride prepared by electrochemical deposition and hydrothermal route is reported in the present work. The prepared samples have been structurally characterized by high resolution X-ray diffraction spectra (HRXRD), field emission scanning electron microscopy (FESEM) and high resolution transmission electron microscopic images (HRTEM). Crystallite size and strain have been determined from Williamson-Hall plot of XRD which is in conformity with TEM images. Measurement of transport properties show sample in the pellet form (S1) prepared via hydrothermal route has higher value of thermoelectric power (S) than the electrodeposited film (S2). But due to a substantial increase in the electrical conductivity (σ) of the film (S2) over the pellet (S1), the power factor and the figure of merit is higher for sample S2 than the sample S1 at room temperature.

  2. Stacking-dependent transport properties in few-layers graphene

    NASA Astrophysics Data System (ADS)

    Lima, Matheus Paes; Padilha, José Eduardo; Pontes, Renato Borges; Fazzio, Adalberto; Silva, Antônio José Roque da

    2017-01-01

    By performing ab initio electronic structure and transport calculations, we investigated the effects of the stacking order (Bernal (AB) and rhombohedral (ABC)) as well as the number of layers, in the electronic structure and charge transport of few-layers graphene (FLG). We observed that for the ABC stack the transport properties are derived from surface states close to the Fermi level connected to dispersive states with an exponential penetration towards the inner layers, whereas for the AB stacking the transport is distributed over all layers. We present a simple model for the resistances as a function of the number of layers which contemplates the different contribution of the surface and inner layers for the transport. However, even if the stackings AB and ABC present completely different electronic and transport properties, both present the same cohesive energies, showing the absence of a thermodynamical preference for a given kind of stacking.

  3. Stacking dependence of carrier transport properties in multilayered black phosphorous.

    PubMed

    Sengupta, A; Audiffred, M; Heine, T; Niehaus, T A

    2016-02-24

    We present the effect of different stacking orders on carrier transport properties of multi-layer black phosphorous. We consider three different stacking orders AAA, ABA and ACA, with increasing number of layers (from 2 to 6 layers). We employ a hierarchical approach in density functional theory (DFT), with structural simulations performed with generalized gradient approximation (GGA) and the bandstructure, carrier effective masses and optical properties evaluated with the meta-generalized gradient approximation (MGGA). The carrier transmission in the various black phosphorous sheets was carried out with the non-equilibrium green's function (NEGF) approach. The results show that ACA stacking has the highest electron and hole transmission probabilities. The results show tunability for a wide range of band-gaps, carrier effective masses and transmission with a great promise for lattice engineering (stacking order and layers) in black phosphorous.

  4. Stacking dependence of carrier transport properties in multilayered black phosphorous

    NASA Astrophysics Data System (ADS)

    Sengupta, A.; Audiffred, M.; Heine, T.; Niehaus, T. A.

    2016-02-01

    We present the effect of different stacking orders on carrier transport properties of multi-layer black phosphorous. We consider three different stacking orders AAA, ABA and ACA, with increasing number of layers (from 2 to 6 layers). We employ a hierarchical approach in density functional theory (DFT), with structural simulations performed with generalized gradient approximation (GGA) and the bandstructure, carrier effective masses and optical properties evaluated with the meta-generalized gradient approximation (MGGA). The carrier transmission in the various black phosphorous sheets was carried out with the non-equilibrium green’s function (NEGF) approach. The results show that ACA stacking has the highest electron and hole transmission probabilities. The results show tunability for a wide range of band-gaps, carrier effective masses and transmission with a great promise for lattice engineering (stacking order and layers) in black phosphorous.

  5. Temperature-dependent optical properties of titanium nitride

    NASA Astrophysics Data System (ADS)

    Briggs, Justin A.; Naik, Gururaj V.; Zhao, Yang; Petach, Trevor A.; Sahasrabuddhe, Kunal; Goldhaber-Gordon, David; Melosh, Nicholas A.; Dionne, Jennifer A.

    2017-03-01

    The refractory metal titanium nitride is promising for high-temperature nanophotonic and plasmonic applications, but its optical properties have not been studied at temperatures exceeding 400 °C. Here, we perform in-situ high-temperature ellipsometry to quantify the permittivity of TiN films from room temperature to 1258 °C. We find that the material becomes more absorptive at higher temperatures but maintains its metallic character throughout visible and near infrared frequencies. X-ray diffraction, atomic force microscopy, and mass spectrometry confirm that TiN retains its bulk crystal quality and that thermal cycling increases the surface roughness, reduces the lattice constant, and reduces the carbon and oxygen contaminant concentrations. The changes in the optical properties of the material are highly reproducible upon repeated heating and cooling, and the room-temperature properties are fully recoverable after cooling. Using the measured high-temperature permittivity, we compute the emissivity, surface plasmon polariton propagation length, and two localized surface plasmon resonance figures of merit as functions of temperature. Our results indicate that titanium nitride is a viable plasmonic material throughout the full temperature range explored.

  6. Perceived object stability depends on shape and material properties.

    PubMed

    Lupo, Julian; Barnett-Cowan, Michael

    2015-04-01

    Humans can detect whether an unstable object will fall or right itself, suggesting that the visual system can extract an object's center of mass (COM) and relate this to its base of support. While the COM can be approximated by its shape, this assumes uniform density. We created images of computer-generated goblets made of different materials to assess whether the visual system estimates an object's COM from both shape and material properties. The images were either uniformly dense (e.g., glass, gold, etc.) or made of composite materials (e.g., glass and gold) and positioned upright or upside-down near a table ledge. We compared each goblet's critical angle (CA), the angle at which each goblet is equally likely to fall or right itself, to the perceived CA in a two-alternative-forced-choice paradigm. Participants also rank-ordered 20 materials by density on a questionnaire. The results show that observers accurately estimate the CA for all goblets and are sensitive to subtle changes of an object's COM with change in shape and composite material properties. Importantly, rated density - as measured from the questionnaire - and true material density were positively correlated, suggesting that humans might maintain a representation of relative material density with which to assess object stability. We conclude that the brain is able to assess an object's behavior in a gravitational environment by forming a reliable assessment of an object's COM from both its geometric shape and material properties.

  7. Particle size dependent rheological property in magnetic fluid

    NASA Astrophysics Data System (ADS)

    Wu, Jie; Pei, Lei; Xuan, Shouhu; Yan, Qifan; Gong, Xinglong

    2016-06-01

    The influence of the particle size on the rheological property of magnetic fluid was studied both by the experimental and computer simulation methods. Firstly, the magnetic fluids were prepared by dispersing Fe3O4 nanospheres with size varied from 40 nm to 100 nm and 200 nm in the solution. Then, the rheological properties were investigated and it was found that the relative magnetorheological effects increased with increasing the particle size. Finally, the molecular dynamic simulation was used to analyze the mechanical characteristics of the magnetic fluid and the chain-like model agreed well with the experimental result. The authentic chain-like structure observed by a microscope agreed with the simulation results. The three particles composed of the similar cluster nanostructure, thus they exhibited similar magnetic property. To this end, the unique assembling microstructures was the origination of the mechanical difference. And it was found that the higher MR (magnetorheological) effects of the large particle based magnetic fluid was originated from the stronger assembling microstructure under the applying magnetic field.

  8. Structural, electronic and vibrational properties of few-layer 2H-and 1T-TaSe2

    SciTech Connect

    Yan, Jia -An; Dela Cruz, Mack A.; Cook, Brandon G.; Varga, Kalman

    2015-11-16

    Two-dimensional metallic transition metal dichalcogenides (TMDs) are of interest for studying phenomena such as charge-density wave (CDW) and superconductivity. Few-layer tantalum diselenides (TaSe2) are typical metallic TMDs exhibiting rich CDW phase transitions. However, a description of the structural, electronic and vibrational properties for different crystal phases and stacking configurations, essential for interpretation of experiments, is lacking. We present first principles calculations of structural phase energetics, band dispersion near the Fermi level, phonon properties and vibrational modes at the Brillouin zone center for different layer numbers, crystal phases and stacking geometries. Evolution of the Fermi surfaces as well as the phonon dispersions as a function of layer number reveals dramatic dimensionality effects in this CDW material. Lastly, our results indicate strong electronic interlayer coupling, detail energetically possible stacking geometries, and provide a basis for interpretation of Raman spectra.

  9. Comparison of geometric, electronic, and vibrational properties for all pentagon/hexagon-bearing isomers of fullerenes C38, C40, and C42

    NASA Astrophysics Data System (ADS)

    Małolepsza, Edyta; Lee, Yuan-Pern; Witek, Henryk A.; Irle, Stephan; Lin, Chun-Fu; Hsieh, Horng-Ming

    The self-consistent-charge density-functional tight-binding (SCC-DFTB) method is employed for computing geometric, electronic, and vibrational properties for various topological isomers of small fullerenes. We consider all pentagon/hexagon-bearing isomers of C38, C40, and C42 as the second part of a larger effort to catalogue the CC distance distributions, valence CCC angle distributions, electronic densities of states (DOSs), vibrational densities of states (VDOSs), and infrared (IR) and Raman spectra for fullerenes C20=C180 [analogous data for C20=C36 were published previously in Małolepsza et al., J Phys Chem A, 2007, 111, 6649]. Common features among the fullerenes are identified and properties characteristic for each specific fullerene cage size are discussed.

  10. Salt-dependent properties of proteins from extremely halophilic bacteria

    NASA Technical Reports Server (NTRS)

    Lanyi, J. K.

    1974-01-01

    Based on information concerning the interaction of salts and macromolecules the literature of the enzymes of halophilic bacteria and their constituents is examined. Although in halophilic systems the salt requirement of enzyme activity is variable the enzymes investigated show a time-dependent inactivation at lower salt concentrations especially in the absence of salt. The studies described show that in some halophilic systems the effect of salt may be restricted to a small region on the protein molecule. The concept of the hydrophobic bond to consider certain solvent-dependent phenomena is introduced. It is shown that some halophilic enzymes are unable to maintain their structure without the involvement of hydrophobic interactions that are usually not supported by water. A table lists indices of hydrophobicity and polarity for various halophilic and nonhalophilic proteins.

  11. Dielectric properties of blood: an investigation of haematocrit dependence.

    PubMed

    Jaspard, F; Nadi, M; Rouane, A

    2003-02-01

    We have investigated the haematocrit dependence of the electrical parameters (relative permittivity and conductivity) of blood. The measuring set-up, composed of an impedancemeter (HP 4291 A), an open-ended coaxial line and a temperature controlling set, was designed for dielectric measurements in the 1 MHz to 1 GHz frequency range. Measurements were performed on ex vivo animal (cow and sheep) blood at 37 degrees C. The two dielectric parameters appeared to be strongly dependent on the haematocrit. The permittivity versus frequency decreases then increases when the haematocrit decreases. The conductivity increases in the whole frequency range when the haematocrit decreases. Due to the lack of comparative data on the frequency range explored, we compare the dielectric profiles with those deduced from the Maxwell-Fricke theoretical model.

  12. Structural, vibrational and luminescence properties of the (1−x)CaWO{sub 4}−xCdWO{sub 4} system

    SciTech Connect

    Taoufyq, A.; Guinneton, F.; Valmalette, J-C.; Arab, M.; Benlhachemi, A.; Bakiz, B.; Villain, S.; and others

    2014-11-15

    In the present work, we investigate the structural, microstructural, vibrational and luminescence properties of the system (1−x)CaWO{sub 4}−xCdWO{sub 4} with x ranging between 0 and 1. Polycrystalline samples were elaborated using a coprecipitation technique followed by thermal treatment at 1000 °C. The samples were then characterized using X-ray diffraction, scanning electron microscopy, Raman spectroscopy and luminescence analyses. X-ray diffraction profile analyses using Rietveld method showed that two kinds of solid solutions Ca{sub 1−x}Cd{sub x}WO{sub 4} having scheelite and wolframite structures, with respectively tetragonal and monoclinic crystal cells, were observed, with a biphasic system for compositions x=0.6 and 0.7. The scanning electron microscopy experiments showed a complex evolution of morphologies and crystallite sizes as x increased. The vibration modes of Raman spectra were characteristic of composition-dependent disordered solid solutions with decreasing wavenumbers as x increased. Luminescence experiments were performed under UV-laser light irradiation. The energies of emission bands increased linearly with cadmium composition x. The integrated intensity of luminescence reached a maximum value for the substituted wolframite phase with composition x=0.8. - Graphical abstract: Luminescence on UV excitation (364.5 nm) of (1−x)CaWO{sub 4−x}CdWO{sub 4} system, elaborated from coprecipitation technique at 1000 °C, with 0

  13. Ice Nucleation properties of Air-Plane Soot Surrogates Using Vibrational Micro-spectroscopy: a preliminary study

    NASA Astrophysics Data System (ADS)

    Pirim, Claire; Ikhenazene, Raouf; Ortega, Ismael; Carpentier, Yvain; Focsa, Cristian; Chazallon, Bertrand

    2015-04-01

    microscope coupled to a Raman spectrometer. Vibrational signatures of hydroxyls (O-H) emerge when the particle becomes hydrated. Careful calibration of the sample's surface temperature was performed beforehand while monitoring the deliquescence and efflorescence of micrometer-size NaCl crystals at various temperatures. The ice nucleation potential of different soot surrogates can be studied. A correlation with their physico-chemical properties via FTIR, Raman and mass spectrometry analyses is underway. [1] Anderson et al., Geophys.Res. Lett. 25, 1689-1692, (1998) [2] Hyashida et al. Fuel. 128, 148-154. (2014) [3] Popovicheva & Starik. Atmospheric and Oceanic Physics. 43, 121-141. (2007) [4] Manninen et al. Boreal Environment Research. 19, 383-405. (2014) [5] Hoose & Möhler. Atmospheric Chemistry and Physics. 12, 9817-9854. (2012) [6] Haag et al., Atmos. Chem. Phys., 3, 1791-1806 (2003)

  14. Nuclear resonance vibrational spectroscopy reveals the FeS cluster composition and active site vibrational properties of an O2-tolerant NAD+-reducing [NiFe] hydrogenase

    DOE PAGES

    Lauterbach, Lars; Wang, Hongxin; Horch, Marius; ...

    2014-10-30

    Hydrogenases are complex metalloenzymes that catalyze the reversible splitting of molecular hydrogen into protons and electrons essentially without overpotential. The NAD+-reducing soluble hydrogenase (SH) from Ralstonia eutropha is capable of H2 conversion even in the presence of usually toxic dioxygen. The molecular details of the underlying reactions are largely unknown, mainly because of limited knowledge of the structure and function of the various metal cofactors present in the enzyme. Here, all iron-containing cofactors of the SH were investigated by 57Fe specific nuclear resonance vibrational spectroscopy (NRVS). Our data provide experimental evidence for one [2Fe2S] center and four [4Fe4S] clusters, whichmore » is consistent with the amino acid sequence composition. Only the [2Fe2S] cluster and one of the four [4Fe4S] clusters were reduced upon incubation of the SH with NADH. This finding explains the discrepancy between the large number of FeS clusters and the small amount of FeS cluster-related signals as detected by electron paramagnetic resonance spectroscopic analysis of several NAD+-reducing hydrogenases. For the first time, Fe–CO and Fe–CN modes derived from the [NiFe] active site could be distinguished by NRVS through selective 13C labeling of the CO ligand. This strategy also revealed the molecular coordinates that dominate the individual Fe–CO modes. The present approach explores the complex vibrational signature of the Fe–S clusters and the hydrogenase active site, thereby showing that NRVS represents a powerful tool for the elucidation of complex biocatalysts containing multiple cofactors.« less

  15. The effects of whole-body vibration exercise on isokinetic muscular function of the knee and jump performance depending on squatting position

    PubMed Central

    Kim, Jaeyuong; Park, Yunjin; Seo, Yonggon; Kang, Gyumin; Park, Sangseo; Cho, Hyeyoung; Moon, Hyunghoon; Kim, Myungki; Yu, Jaeho

    2016-01-01

    [Purpose] The purpose of this study was to investigate the effects of whole-body vibration exercise (WBVE) on isokinetic muscular function of the knee and jump performance depending on different squatting positions. [Subjects] The subjects were 12 healthy adult men who did not exercise regularly between the ages of 27 and 34. [Methods] WBVE was performed with high squat position (SP), middle SP, and low SP. Before and after the intervention, isokinetic muscular function of the knees and jump performance were measured. [Results] Knee flexion peak torque at 60°/s and total work at 180°/s were significantly increased after implementing WBVE. Jump height also significantly increased after completing the exercise at all positions in comparison with the pre-exercise programs. [Conclusion] The results of this study suggest that SP during WBVE is an important factor stimulating positive effects on muscular function. PMID:26957749

  16. Nuclear resonant inelastic x-ray scattering: Methodology and extraction of vibrational properties of minerals

    NASA Astrophysics Data System (ADS)

    Hu, M. Y.; Alp, E. E.; Bi, W.; Sturhahn, W.; Toellner, T. S.; Zhao, J.

    2013-12-01

    Nuclear resonant inelastic x-ray scattering (NRIXS) is a synchrotron radiation based experimental method [1]. Since its introduction almost 20 years ago [2], NRIXS has found an expanding range of applications of studying lattice dynamics in condensed matter physics, materials science, high-pressure research, geosciences, and biophysics. After the first high pressure application in geophysics of measuring sound velocity of iron up to 153 GPa [3], it has become a widely used method to investigate deep earth compositions through sound velocity measurements [4,5]. Thermodynamic properties are also explored, in particular Grueneisen parameters [6]. Later, it was realized that isotope fractionaton factors can be derived from NRIXS measurements [7,8]. Sum rules and moments of NRIXS is a critical part of this methodology [9,10]. We will discuss this and in general the data analysis of NRIXS which enables the above mentioned applications. [1] Alp et al. Hyperfine Interactions 144/145, 3 (2002) [2] Sturhahn et al., PRL 74, 3832 (1995) [3] Mao et al., Science 292, 914 (2001) [4] Hu et al., PRB 67, 094304 (2003) [5] Sturhahn & Jackson, GSA special paper 421 (2007) [6] Murphy et al., Geophys. Res. Lett. 38, L24306 (2011) [7] Polyakov, Science 323, 912 (2009) [8] Dauphas et al., Geochimica et Cosmochimica Acta 94, 254 (2012) [9] Lipkin, PRB 52, 10073 (1995) [10] Hu et al., PRB 87, 064301 (2013)

  17. Structural transformation and vibrational properties of BaO2 at high pressures

    NASA Astrophysics Data System (ADS)

    Efthimiopoulos, I.; Kunc, K.; Karmakar, S.; Syassen, K.; Hanfland, M.; Vajenine, G.

    2010-10-01

    The tetragonal ambient-pressure phase of BaO2 ( CaC2 -type, space group I4/mmm ) with sixfold coordination of Ba atoms and O2 dumbbells was found to transform reversibly to an orthorhombic modification (space group Cmmm ) near 33 GPa. The eight-coordinated high-pressure phase represents a new structure type. It is related to the CsCl-type structure but can also be viewed as a distorted variant of the hexagonal AlB2 type, suggesting possible polymerization of the isolated O2 dumbbells to a two-dimensional network at higher pressure. In addition to in situ x-ray diffraction, Raman measurements were performed to study the lattice dynamics of the BaO2 phases under pressure. The experimental observations are compared to the results of ab initio calculations of the structural stability and dynamical properties. Raman spectra of barium monoxide BaO are reported in the Appendix; these results were found useful for the interpretation of the Raman scattering of BaO2 .

  18. Synthesis, crystal structure, vibrational and dielectric properties of di-benzyl-ammonium selenite monohydrate

    NASA Astrophysics Data System (ADS)

    Jmal, Ameni; Oueslati, Abderrazek; Hamdi, Besma; Jarraya, Khaled

    2017-02-01

    The new hybrid compound [C6H5CH2NH3]2·SeO3·H2O was synthesized and found to crystallize in the triclinic space group P 1 bar . This structure can be described as an alternation between organic and inorganic chains connected by two types of N-Hrad O and O-Hrad O hydrogen bonds. The two and antiparallel cations [C6H5CH2NH3]+are arranged in a face-to-face pattern with a distance of 3.911(10)Å between them, indicating the existence of π-π interaction. The thermal properties show that the mass losses take place in three steps, which correspond to dehydration and degradation of the title compound. The IR and Raman spectra prove the existence and independence of the organic and inorganic groups as well as a water molecule. The equivalent circuit is modeled by a combination series of two parallel R-CPE circuits. Dielectric studies show that this material is ionic-protonic conductor at low temperature and becomes electronic one at high temperature.

  19. Effect of Chamber Pressure on the Vibrational Properties of Micro- and Nano-Cantilevers

    NASA Astrophysics Data System (ADS)

    Keskar, Gayatri; Gaillard, Jay; Taylor, Jonathan; Skove, Malcolm; Rao, Apparao

    2007-03-01

    We have studied the nonlinear dynamics of micro- and nano-cantilevers under varying ambient conditions using the Harmonic Detection of Resonance technique (HDR)^1. In our studies, a cantilever is either microstructure shaped like a diving board, or a cantilevered MWNT. In this work, we report the dependence of the amplitude and Q of a silicon microcantilever (300 μm long, 35 μm wide, 2 μm thick) on ambient pressure. An environment of air at a pressure of 10-3 Torr gives a high quality factor of ˜7000. The response of higher harmonics of the ac voltage that drives the cantilever is also observed with varying chamber pressure. An investigation of the influence of ac and dc voltages on sensitivity shows very good agreement with a model calculation. The shift in the resonant frequency of cantilevers under different environments such as helium, air and argon at different pressures will be discussed. References: 1. J. Gaillard, M. J. Skove, R. Ciocan, and A. M. Rao, Rev. Sci. Instrum. 77, 073907 (2006). Contact Info: arao@clemson.edu

  20. Moisture-dependent frictional and aerodynamic properties of safflower seeds

    NASA Astrophysics Data System (ADS)

    Kara, M.; Bastaban, S.; Öztürk, I.; Kalkan, F.; Yildiz, C.

    2012-04-01

    The seeds of two safflower cultivars were investigated in order to determine their frictional and aerodynamic properties as a function of moisture content. The coefficients of dynamic friction of cultivars on aluminium, plywood, fibreglass and steel surfaces increased by 87, 56, 78, and 129% for cv. Remzibey-05 seed, and by 91, 31, 71, and 131% for cv. Dinçer seed, respectively, between the initial and final moisture content levels. The terminal velocities of the Remzibey-05 and Dinçer seeds increased by 15 and 11%, respectively, with increase in moisture content between the initial and final levels.

  1. Evaluation of the structural, electronic, topological and vibrational properties of N-(3,4-dimethoxybenzyl)-hexadecanamide isolated from Maca (Lepidium meyenii) using different spectroscopic techniques

    NASA Astrophysics Data System (ADS)

    Chain, Fernando; Iramain, Maximiliano Alberto; Grau, Alfredo; Catalán, César A. N.; Brandán, Silvia Antonia

    2017-01-01

    N-(3,4-dimethoxybenzyl)-hexadecanamide (DMH) was characterized by using Fourier Transform infrared (FT-IR) and Raman (FT-Raman), Ultraviolet- Visible (UV-Visible) and Hydrogen and Carbon Nuclear Magnetic Resonance (1H and 13C NMR) spectroscopies. The structural, electronic, topological and vibrational properties were evaluated in gas phase and in n-hexane employing ONIOM and self-consistent force field (SCRF) calculations. The atomic charges, molecular electrostatic potentials, stabilization energies and topological properties of DMH were analyzed and compared with those calculated for N-(3,4-dimethoxybenzyl)-acetamide (DMA) in order to evaluate the effect of the side chain on the properties of DMH. The reactivity and behavior of this alkamide were predicted by using the gap energies and some descriptors. Force fields and the corresponding force constants were reported for DMA only in gas phase and n-hexane due to the high number of vibration normal modes showed by DMH, while the complete vibrational assignments are presented for DMA and both forms of DMH. The comparisons between the experimental FTIR, FT-Raman, UV-Visible and 1H and 13C NMR spectra with the corresponding theoretical ones showed a reasonable concordance.

  2. Structural, electronic, topological and vibrational properties of a series of N-benzylamides derived from Maca (Lepidium meyenii) combining spectroscopic studies with ONION calculations

    NASA Astrophysics Data System (ADS)

    Chain, Fernando E.; Ladetto, María Florencia; Grau, Alfredo; Catalán, César A. N.; Brandán, Silvia Antonia

    2016-02-01

    In the present work, the structural, topological and vibrational properties of four members of the N-benzylamides series derived from Maca (Lepidium meyenii) whose names are, N-benzylpentadecanamide, N-benzylhexadecanamide, N-benzylheptadecanamide and N-benzyloctadecanamide, were studied combining the FTIR, FT-Raman and 1H and 13C-NMR spectroscopies with density functional theory (DFT) and ONION calculations. Furthermore, the N-benzylacetamide, N-benzylpropilamide and N-benzyl hexanamide derivatives were also studied in order to compare their properties with those computed for the four macamides. These seven N-benzylamides series have a common structure, C8H8NO-R, being R the side chain [-(CH2)n-CH3] with a variable n number of CH2 groups. Here, the atomic charges, molecular electrostatic potentials, stabilization energies, topological properties of those macamides were analyzed as a function of the number of C atoms of the side chain while the frontier orbitals were used to compute the gap energies and some descriptors in order to predict their reactivities and behaviors in function of the longitude of the side chain. Here, the force fields, the complete vibrational assignments and the corresponding force constants were only reported for N-benzylacetamide, N-benzyl hexanamide and N-benzylpentadecanamide due to the high number of vibration normal modes that present the remains macamides.

  3. Solvent Effects on Molecular Structure, Vibrational Frequencies, and NLO Properties of N-(2,3-Dichlorophenyl)-2-Nitrobenzene-Sulfonamide: a Density Functional Theory Study

    NASA Astrophysics Data System (ADS)

    Benhalima, Nadia; Boukabcha, Nourdine; Tamer, Ömer; Chouaih, Abdelkader; Avcı, Davut; Atalay, Yusuf; Hamzaoui, Fodil

    2016-08-01

    Density functional theory (DFT) calculations have been performed to obtain optimized geometries, vibrational wavenumbers, highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energies, nonlinear optical (NLO), and thermodynamic properties as well as molecular surfaces for N-(2,3-dichlorophenyl)-2-nitrobenzene-sulfonamide in different solvents. B3LYP level gives similar results for geometric parameters and vibration frequencies in gas phase, water, and ethanol solvents. The most stable structure, which is defined by the highest energy gap between HOMO and LUMO, is obtained in gas phase (∆ E = 10.7376 eV). Obtained small energy gaps between HOMO and LUMO demonstrate the high-charge mobility in the titled compound. The magnitude of first static hyperpolarizability ( β) parameter increases by the decreasing HOMO-LUMO energy gap. The intensive interactions between bonding and antibonding orbitals of titled compound are responsible for movement of π-electron cloud from donor to acceptor, i.e., intramolecular charge transfer (ICT), inducing the nonlinear optical properties. So, the β parameter for title compound is found to be in the range of 5.5255-3.7187 × 10-30 esu, indicating the considerable NLO character. All of these calculations have been performed in gas phase as well as water and ethanol solvents in order to demonstrate solvent effect on molecular structure, vibration frequencies, NLO properties, etc.

  4. Phase diagrams, thermodynamic properties and sound velocities derived from a multiple Einstein method using vibrational densities of states: an application to MgO-SiO2

    NASA Astrophysics Data System (ADS)

    Jacobs, Michael H. G.; Schmid-Fetzer, Rainer; van den Berg, Arie P.

    2017-01-01

    In a previous paper, we showed a technique that simplifies Kieffer's lattice vibrational method by representing the vibrational density of states with multiple Einstein frequencies. Here, we show that this technique can be applied to construct a thermodynamic database that accurately represents thermodynamic properties and phase diagrams for substances in the system MgO-SiO2. We extended our technique to derive shear moduli of the relevant phases in this system in pressure-temperature space. For the construction of the database, we used recently measured calorimetric and volumetric data. We show that incorporating vibrational densities of states predicted from ab initio methods into our models enables discrimination between different experimental data sets for heat capacity. We show a general technique to optimize the number of Einstein frequencies in the VDoS, such that thermodynamic properties are affected insignificantly. This technique allows constructing clones of databases from which we demonstrate that the VDoS has a significant effect on heat capacity and entropy, and an insignificant effect on volume properties.

  5. Fabrication and size dependent properties of porous silicon nanotube arrays.

    PubMed

    Huang, Xuezhen; Gonzalez-Rodriguez, Roberto; Rich, Ryan; Gryczynski, Zygmunt; Coffer, Jeffery L

    2013-06-28

    A general method for the formation of a broad family of silicon nanotube arrays (Si NTAs) relevant to diverse fields--ranging from energy storage to therapeutic platforms--is described. Such nanotubes demonstrate a thickness-dependent dissolution behavior important to its potential use in drug delivery. Under selected conditions, novel porous silicon nanotubes can be prepared when the shell thickness is on the order of 12 nm or less, capable of being loaded with small molecules such as luminescent ruthenium dyes associated with dye-sensitized photovoltaic devices.

  6. Ultra-High Temperature Sensors Based on Optical Property Modulation and Vibration-Tolerant Interferometry

    SciTech Connect

    Nabeel A. Riza

    2006-01-26

    The goals of the second six months of the Phase 2 of this project were to conduct first time experimental studies using optical designs and some initial hardware developed in the first 6 months of Phase 2. One focus is to modify the SiC chip optical properties to enable gas species sensing with a specific gas species under high temperature and pressure. The goal was to acquire sensing test data using two example inert and safe gases and show gas discrimination abilities. A high pressure gas mixing chamber was to be designed and assembled to achieve the mentioned gas sensing needs. Another goal was to initiate high temperature probe design by developing and testing a probe design that leads to accurately measuring the thickness of the deployed SiC sensor chip to enable accurate overall sensor system design. The third goal of this phase of the project was to test the SiC chip under high pressure conditions using the earlier designed calibration cell to enable it to act as a pressure sensor when doing gas detection. In this case, experiments using a controlled pressure system were to deliver repeatable pressure measurement data. All these goals have been achieved and are described in detail in the report. Both design process and diagrams for the mechanical elements as well as the optical systems are provided. Photographs or schematics of the fabricated hardware are provided. Experimental data from the three optical sensor systems (i.e., Thickness, pressure, and gas species) is provided. The design and experimentation results are summarized to give positive conclusions on the proposed novel high temperature high pressure gas species detection optical sensor technology.

  7. Quantum Strong Coupling with Protein Vibrational Modes.

    PubMed

    Vergauwe, Robrecht M A; George, Jino; Chervy, Thibault; Hutchison, James A; Shalabney, Atef; Torbeev, Vladimir Y; Ebbesen, Thomas W

    2016-10-07

    In quantum electrodynamics, matter can be hybridized to confined optical fields by a process known as light-matter strong coupling. This gives rise to new hybrid light-matter states and energy levels in the coupled material, leading to modified physical and chemical properties. Here, we report for the first time the strong coupling of vibrational modes of proteins with the vacuum field of a Fabry-Perot mid-infrared cavity. For two model systems, poly(l-glutamic acid) and bovine serum albumin, strong coupling is confirmed by the anticrossing in the dispersion curve, the square root dependence on the concentration, and a vacuum Rabi splitting that is larger than the cavity and vibration line widths. These results demonstrate that strong coupling can be applied to the study of proteins with many possible applications including the elucidation of the role of vibrational dynamics in enzyme catalysis and in H/D exchange experiments.

  8. Diameter dependent thermoelectric properties of individual SnTe nanowires

    DOE PAGES

    Xu, E. Z.; Li, Z.; Martinez, J. A.; ...

    2015-01-15

    The lead-free compound tin telluride (SnTe) has recently been suggested to be a promising thermoelectric material. In this work, we report on the first thermoelectric study of individual single-crystalline SnTe nanowires with different diameters ranging from ~ 218 to ~ 913 nm. Measurements of thermopower S, electrical conductivity σ and thermal conductivity κ were carried out on the same nanowires over a temperature range of 25 - 300 K. While the electrical conductivity does not show a strong diameter dependence, the thermopower increases by a factor of two when the nanowire diameter is decreased from ~ 913 nm to ~more » 218 nm. The thermal conductivity of the measured NWs is lower than that of the bulk SnTe, which may arise from the enhanced phonon - surface boundary scattering and phonon-defect scattering. Lastly, temperature dependent figure of merit ZT was determined for individual nanowires and the achieved maximum value at room temperature is about three times higher than that in bulk samples of comparable carrier density.« less

  9. Diameter dependent thermoelectric properties of individual SnTe nanowires

    SciTech Connect

    Xu, E. Z.; Li, Z.; Martinez, J. A.; Sinitsyn, N.; Htoon, H.; Li, Nan; Swartzentruber, B.; Hollingsworth, J. A.; Wang, Jian; Zhang, S. X.

    2015-01-15

    The lead-free compound tin telluride (SnTe) has recently been suggested to be a promising thermoelectric material. In this work, we report on the first thermoelectric study of individual single-crystalline SnTe nanowires with different diameters ranging from ~ 218 to ~ 913 nm. Measurements of thermopower S, electrical conductivity σ and thermal conductivity κ were carried out on the same nanowires over a temperature range of 25 - 300 K. While the electrical conductivity does not show a strong diameter dependence, the thermopower increases by a factor of two when the nanowire diameter is decreased from ~ 913 nm to ~ 218 nm. The thermal conductivity of the measured NWs is lower than that of the bulk SnTe, which may arise from the enhanced phonon - surface boundary scattering and phonon-defect scattering. Lastly, temperature dependent figure of merit ZT was determined for individual nanowires and the achieved maximum value at room temperature is about three times higher than that in bulk samples of comparable carrier density.

  10. Diameter dependent thermoelectric properties of individual SnTe nanowires

    DOE PAGES

    Xu, E. Z.; Li, Z.; Martinez, J. A.; ...

    2015-01-15

    The lead-free compound tin telluride (SnTe) has recently been suggested to be a potentially promising thermoelectric material because of its similar electronic band structure as the well-known lead telluride. Here we report on the first thermoelectric study of individual single crystalline SnTe nanowires (NWs) with different diameters ranging from ~200 to ~1000 nm. Measurements of thermopower S, electrical conductivity σ, and thermal conductivity κ were carried out on the same nanowires over a temperature range of 25 - 300 K. While σ does not show a strong diameter dependence, the thermopower increases by a factor of 2 when the nanowiremore » diameter is decreased from 1000 nm to 200 nm. The thermal conductivities of the measured NWs are only about half of that of the bulk SnTe, which may arise from the enhanced phonon-grain boundary and phonon-defect scatterings. Temperature dependent figure-of-merit ZT was determined and the maximum value at room temperature is ~3 times higher than what was obtained in bulk samples of comparable carrier density.« less

  11. Time-dependent motor properties of multipedal molecular spiders

    NASA Astrophysics Data System (ADS)

    Samii, Laleh; Blab, Gerhard A.; Bromley, Elizabeth H. C.; Linke, Heiner; Curmi, Paul M. G.; Zuckermann, Martin J.; Forde, Nancy R.

    2011-09-01

    Molecular spiders are synthetic biomolecular walkers that use the asymmetry resulting from cleavage of their tracks to bias the direction of their stepping motion. Using Monte Carlo simulations that implement the Gillespie algorithm, we investigate the dependence of the biased motion of molecular spiders, along with binding time and processivity, on tunable experimental parameters, such as number of legs, span between the legs, and unbinding rate of a leg from a substrate site. We find that an increase in the number of legs increases the spiders’ processivity and binding time but not their mean velocity. However, we can increase the mean velocity of spiders with simultaneous tuning of the span and the unbinding rate of a spider leg from a substrate site. To study the efficiency of molecular spiders, we introduce a time-dependent expression for the thermodynamic efficiency of a molecular motor, allowing us to account for the behavior of spider populations as a function of time. Based on this definition, we find that spiders exhibit transient motor function over time scales of many hours and have a maximum efficiency on the order of 1%, weak compared to other types of molecular motors.

  12. Temperature dependent atomic transport properties of liquid Sn

    NASA Astrophysics Data System (ADS)

    Patel, Amit B.; Bhatt, Nisarg K.; Thakore, Brijmohan Y.; Vyas, Pulastya R.; Jani, Ashwinkumar R.

    2014-02-01

    A simple analytical model for atomic motion of Tankeshwar et al. [J. Phys.: Condens. Matter 3, 3173 (1991)] is used to obtain velocity autocorrelation function (VACF) with the inter-atomic potential and the pair correlation function as required inputs for liquid Sn. For the electron-ion interaction the modified empty-core potential is used, which represents the orthogonalisation effect due to s-core states in such sp-bonded metals. Temperature dependence of structure factor is considered through temperature dependent potential parameter in the pair potential. The coherent behaviour of liquid Sn in terms of the dynamic structure factor employing viscoelastic theory has also been studied. Intrinsic temperature effect has been studied through damping term{exp}( {-{π k}_{{B}} {T}/{2k_{{F}} }{r}} ) exp (-πkBT2kFr)in the pair potential. The predicted results for VACF, cosine power spectrum, mean square displacement, diffusion and viscosity coefficients have been compared with recent available data, and a good agreement has been achieved.

  13. Light-Dependent Protochlorophyllide Oxidoreductase: Phylogeny, Regulation, and Catalytic Properties.

    PubMed

    Gabruk, Michal; Mysliwa-Kurdziel, Beata

    2015-09-01

    This Current Topic focuses on light-dependent protochlorophyllide oxidoreductase (POR, EC 1.3.1.33). POR catalyzes the penultimate reaction of chlorophyll biosynthesis, i.e., the light-triggered reduction of protochlorophyllide to chlorophyllide. In this reaction, the chlorin ring of the chlorophyll molecule is formed, which is crucial for photosynthesis. POR is one of very few enzymes that are driven by light; however, it is unique in the need for its substrate to absorb photons to induce the conformational changes in the enzyme, which are required for its catalytic activation. Moreover, the enzyme is also involved in the negative feedback of the chlorophyll biosynthesis pathway and controls chlorophyll content via its light-dependent activity. Even though it has been almost 70 years since the first isolation of active POR complexes, our knowledge of them has markedly advanced in recent years. In this review, we summarize the current state of knowledge of POR, including the phylogenetic roots of POR, the mechanisms of the regulation of POR genes expression, the regulation of POR activity, the import of POR into plastids, the role of POR in PLB formation, and the molecular mechanism of protochlorophyllide reduction by POR. To the best of our knowledge, no previous review has compiled such a broad set of recent findings about POR.

  14. Nuclear magnetic resonance, vibrational spectroscopic studies, physico-chemical properties and computational calculations on (nitrophenyl) octahydroquinolindiones by DFT method.

    PubMed

    Pasha, M A; Siddekha, Aisha; Mishra, Soni; Azzam, Sadeq Hamood Saleh; Umapathy, S

    2015-02-05

    In the present study, 2'-nitrophenyloctahydroquinolinedione and its 3'-nitrophenyl isomer were synthesized and characterized by FT-IR, FT-Raman, (1)H NMR and (13)C NMR spectroscopy. The molecular geometry, vibrational frequencies, (1)H and (13)C NMR chemical shift values of the synthesized compounds in the ground state have been calculated by using the density functional theory (DFT) method with the 6-311++G (d,p) basis set and compared with the experimental data. The complete vibrational assignments of wave numbers were made on the basis of potential energy distribution using GAR2PED programme. Isotropic chemical shifts for (1)H and (13)C NMR were calculated using gauge-invariant atomic orbital (GIAO) method. The experimental vibrational frequencies, (1)H and (13)C NMR chemical shift values were found to be in good agreement with the theoretical values. On the basis of vibrational analysis, molecular electrostatic potential and the standard thermodynamic functions have been investigated.

  15. Shape-Dependent Catalytic Properties of Pt Nanoparticles

    SciTech Connect

    S Mostafa; F Behafarid; J Croy; L Ono; L Li; J Yang; A Frenkel; B Roldan Cuenya

    2011-12-31

    Tailoring the chemical reactivity of nanomaterials at the atomic level is one of the most important challenges in catalysis research. In order to achieve this elusive goal, fundamental understanding of the geometric and electronic structure of these complex systems at the atomic level must be obtained. This article reports the influence of the nanoparticle shape on the reactivity of Pt nanocatalysts supported on {gamma}-Al{sub 2}O{sub 3}. Nanoparticles with analogous average size distributions ({approx}0.8-1 nm), but with different shapes, synthesized by inverse micelle encapsulation, were found to display distinct reactivities for the oxidation of 2-propanol. A correlation between the number of undercoordinated atoms at the nanoparticle surface and the onset temperature for 2-propanol oxidation was observed, demonstrating that catalytic properties can be controlled through shape-selective synthesis.

  16. Fitness-dependent topological properties of the world trade web.

    PubMed

    Garlaschelli, Diego; Loffredo, Maria I

    2004-10-29

    Among the proposed network models, the hidden variable (or good get richer) one is particularly interesting, even if an explicit empirical test of its hypotheses has not yet been performed on a real network. Here we provide the first empirical test of this mechanism on the world trade web, the network defined by the trade relationships between world countries. We find that the power-law distributed gross domestic product can be successfully identified with the hidden variable (or fitness) determining the topology of the world trade web: all previously studied properties up to third-order correlation structure (degree distribution, degree correlations, and hierarchy) are found to be in excellent agreement with the predictions of the model. The choice of the connection probability is such that all realizations of the network with the same degree sequence are equiprobable.

  17. Fitness-Dependent Topological Properties of the World Trade Web

    NASA Astrophysics Data System (ADS)

    Garlaschelli, Diego; Loffredo, Maria I.

    2004-10-01

    Among the proposed network models, the hidden variable (or good get richer) one is particularly interesting, even if an explicit empirical test of its hypotheses has not yet been performed on a real network. Here we provide the first empirical test of this mechanism on the world trade web, the network defined by the trade relationships between world countries. We find that the power-law distributed gross domestic product can be successfully identified with the hidden variable (or fitness) determining the topology of the world trade web: all previously studied properties up to third-order correlation structure (degree distribution, degree correlations, and hierarchy) are found to be in excellent agreement with the predictions of the model. The choice of the connection probability is such that all realizations of the network with the same degree sequence are equiprobable.

  18. Dielectric properties of blood: an investigation of temperature dependence.

    PubMed

    Jaspard, F; Nadi, M

    2002-08-01

    We have investigated the temperature dependence of the electrical parameters (permittivity and conductivity) of blood. The measuring system, composed of an impedancemeter (HP 4291 A), an open-ended coaxial line and a temperature controlling set, was designed for dielectric measurement in the frequency range of 1 MHz to 1 GHz. Measurements were performed on ex vivo blood of humans and animals (cow and sheep). The results obtained show the weak sensibility and a change of sign of the temperature coefficient of the relative permittivity (about 0.3% degrees C(-1) at 1 MHz and -0.3% degrees C(-1) at 1 GHz). The conductivity presents a more significant variation (of the order of 1% degrees C(-1) over the whole operating frequency range.

  19. Temperature-dependent dielectric properties of slightly hydrated horn keratin.

    PubMed

    Rizvi, Tasneem Zahra; Khan, Muhammad Abdullah

    2008-04-01

    With an aim to reveal the mechanism of protein-water interaction in a predominantly two phase model protein system this study investigates the frequency and temperature dependence of dielectric constant epsilon' and loss factor epsilon'' in cow horn keratin in the frequency range 30 Hz to 3 MHz and temperature range 30-200 degrees C at two levels of hydration. These two levels of hydration were achieved by exposing the sample to air at 50% relative humidity (RH) at ambient temperature and by evacuating the sample for 72 h at 105 degrees C. A low frequency dispersion (LFD) and an intermediate frequency alpha-dispersion were the two main dielectric responses observed in the air-dried sample. The LFD and the high frequency arm of the alpha-dispersion followed the same fractional power law of frequency. Within the framework of percolation cluster model these dispersions, respectively have been attributed to percolation of protons between and within the clusters of hydrogen-bonded water molecules bound to polar or ionizable protein components. The alpha-dispersion peak, which results from intra-cluster charge percolation conformed to Cole-Cole modified Debye equation. Temperature dependence of the dielectric constant in the air-dried sample exhibited peaks at 120 and 155 degrees C which have been identified as temperatures of onset of release of water bound to polar protein components in the amorphous and crystalline regions, respectively. An overall rise in the permittivity was observed above 175 degrees C, which has been identified as the onset of chain melting in the crystalline region of the protein.

  20. The effect of cross-linking yield of PVK on the vibrational and emissive properties of new copolymer based on vinylcarbazole and phenylene-vinylene units

    NASA Astrophysics Data System (ADS)

    Mbarek, M.; Abbassi, F.; Alimi, K.

    2016-09-01

    The Phenylene-Vinylene (PV) unit's was successfully incorporated in the Vinylarbazole (VC) skeleton using the oxidative way via an anhydrous FeCl3. Dramatic changes in the vibrational and emissive properties are founded by varying the FeCl3 amount in the synthesis way due to the cross-linking of PVK units. SEM analysis showing a modified morphology structures of three compounds. However the percentage of the oxidant account induces the modulation of copolymer properties particularly theirs emissive proprieties. A red shifting of the maximum of photoluminescence, a quenching of luminescence and a fast decay time was observed with increasing of the oxidation yields.

  1. Chain-configuration dependent rheological properties in transient networks

    NASA Astrophysics Data System (ADS)

    Sing, Michelle; Wang, Zhen-Gang; McKinley, Gareth; Olsen, Bradley

    2014-03-01

    Complex associative networks capable of shear thinning followed by recovery on the order of seconds are of interest as injectable biomaterials. However, there is a limited understanding of the molecular mechanisms that contribute to rheological properties such as the network's yield stress and rate of self-healing. Here we present a transient network theory for associative physical gels arising from the chemical kinetic form of the Smoluchowski Equation capable of modeling the full chain end-to-end distance distribution while tracking the fraction of looped, bridged, and free chain configurations in the gel. By varying the equilibrium association rate relative to the material relaxation time, we are able to track the evolution of loop and bridge chain fraction as the system undergoes stress instabilities. We have evidence that these instabilities result from non-monotonic trends in loop and bridge chain fraction when the end group association rate is high relative to the dissociation rate. This behavior provides insight into the complex kinetic interactions responsible for certain mechanical behaviors while serving as a valuable predictive tool for gel design. Institute for Soldier Nanotechnologies, Department of Defense National Defense Science and Engineering Fellowship Program

  2. Finite Volume Dependence of Hadron Properties and Lattice QCD

    SciTech Connect

    Anthony W. Thomas; Jonathan D. Ashley; Derek B. Leinweber; Ross D. Young

    2005-02-01

    Because the time needed for a simulation in lattice QCD varies at a rate exceeding the fourth power of the lattice size, it is important to understand how small one can make a lattice without altering the physics beyond recognition. It is common to use a rule of thumb that the pion mass times the lattice size should be greater than (ideally much greater than) four (i.e., m{sub {pi}} L >> 4). By considering a relatively simple chiral quark model we are led to suggest that a more realistic constraint would be m{sub {pi}} (L - 2R) >> 4, where R is the radius of the confinement region, which for these purposes could be taken to be around 0.8-1.0 fm. Within the model we demonstrate that violating the second condition can lead to unphysical behavior of hadronic properties as a function of pion mass. In particular, the axial charge of the nucleon is found to decrease quite rapidly as the chiral limit is approached.

  3. Temperature dependent rheological property of copper oxide nanoparticles suspension (nanofluid).

    PubMed

    Kulkarni, Devdatta P; Das, Debendra K; Chukwu, Godwin A

    2006-04-01

    A nanofluid is the dispersion of metallic solid particles of nanometer size in a base fluid such as water or ethylene glycol. The presence of these nanoparticles affects the physical properties of a nanofluid via various factors including shear stress, particle loading, and temperature. In this paper the rheological behavior of copper oxide (CuO) nanoparticles of 29 nm average diameter dispersed in deionized (DI) water is investigated over a range of volumetric solids concentrations of 5 to 15% and various temperatures varying from 278-323 degrees K. These experiments showed that these nanofluids exhibited time-independent pseudoplastic and shear-thinning behavior. The suspension viscosities of nanofluids decrease exponentially with respect to the shear rate. Suspension viscosity follows the correlation in the form ln(mus) = A(1/T)-B, where constants A and B are the functions of volumetric concentrations. The calculated viscosities from the developed correlations and experimental values were found to be within +/- 10% of their values.

  4. Phase transitions, dielectric properties, and vibrational study of stannates perovskites Sr{sub 1−x}Er{sub x}SnO{sub 3−δ}

    SciTech Connect

    Ouni, S.; Nouri, S.; Khemakhem, H.; Ben Hassen, R.

    2014-03-01

    Graphical abstract: The diffuseness of the phase transition of the Sr{sub 1−x}Er{sub x}SnO{sub 3−δ} enhances with the increasing of erbium content. These compounds were found to undergo phase transitions with increasing temperature. - Highlights: • Substitution Sr/Er in the alkaline earth cage modifies the thermally induced disorder. • Two phase transitions have been observed by DSC. • The dielectric constant increases with erbium substitution. • Dielectric loss increases exponentially with temperature. • The conductivity contribution is mainly due to hopping process. - Abstract: A polycrystalline stannates perovskites Sr{sub 1−x}Er{sub x}SnO{sub 3−δ} (x = 0.00, 0.01 and 0.03) were synthesized by sol–gel method and their vibrational properties were investigated using Raman scattering. The substitution of Er in the Sr site, results in a slight change of the position of the Raman spectrum bands. The differential scanning calorimetry (DSC) shows two phase transitions at 532 K and 634 K for Sr{sub 0.99}Er{sub 0.01}SnO{sub 3−δ}. The dielectric behavior of each solid solution (x = 0.01 and x = 0.03) has been studied as a function of temperature and frequency and has confirmed the observed phase transitions. The diffuseness of the phase transitions of these materials enhances with the increasing of erbium content. The dielectric constant showed a strong increase near the phase transitions temperature which value depends with frequency. This phenomenon is usually observed in relaxor materials. The conduction and the dielectric relaxation are attributed to hopping of electrons among Sn{sup 2+} and Sn{sup 4+} ions.

  5. Periodically Modulated Size-Dependent Elastic Properties of Armchair Graphene Nanoribbons.

    PubMed

    Li, X; Zhang, Tong-Yi; Su, Y J

    2015-08-12

    First-principles calculations were conducted on armchair graphene nanoribbons (AGNRs) to simulate the elastic behavior of AGNRs with hydrogen-terminated and bare edges. The results show width-dependent elastic properties with a periodicity of three, which depends on the nature of edge. The edge eigenstress and eigendisplacement models are able to predict the width-dependent nominal Young's modulus and Poisson's ratio, while the Clar structure explains the crucial role of edges in the periodically modulated size-dependent elastic properties.

  6. [The Rheological Properties of Blood Depending on Age and Sex].

    PubMed

    Filatova, O V; Sidorenko, A A; Agarkova, S A

    2015-01-01

    The rheological properties of blood (viscosity, concentration of red blood cells, erythrocyte sedimantation rate, prothrombin index, and fibrinogen and blood lipid concentration) were studied in apparently healthy subjects of both sexes within the age range from 1 to 75 years. We observed an increase in blood viscosity from infancy to adulthood, followed by a decrease in older age in males. A progressive increase in viscosity is observed in females with aging. We determined three age periods during which the viscosity values remain constant: 1) from the period of early infancy to the second childhood (3.6 ± 0.07 mPa s regardless of sex); 2) from adolescence to the second period of adulthood (5.1 ± 0.06 in men; 4.3 ± 0.05 mPa s in women); 3) elderly and senile age (4.7 ± 0.13 in men; 4.4 ± 0.09 mPa s in women). Sex-related differences in the absolute value of blood viscosity (p < 0.001) were discovered in the period of adulthood. Moreover, we observed sex-related differences in the values of determination coefficients of interrelation between viscosity and the level of red blood cells (R(M)2 = 0.41, p < 0.001; R(F)2 = 0.35, p < 0.001), and viscosity and cholesterol level (R(M)2 = 0.47, p < 0.001; R(F)2 = 0.68, p < 0.001) among men and women. The factor analysis showed that blood viscosity correlates with the concentration of red blood cells by 28%; with the level of fibrinogen, by 23%; with the cholesterol concentration, by 20%.

  7. The optical, vibrational, structural and elasto-optic properties of Zn0.25Cd0.75SySe1-y quaternary alloys

    NASA Astrophysics Data System (ADS)

    Paliwal, U.; Swarkar, C. B.; Sharma, M. D.; Joshi, K. B.

    2016-05-01

    The optical, vibrational, structural and elasto-optic properties of quaternary II-VI alloys Zn0.25Cd0.75S0.25Se0.75, Zn0.25Cd0.75S0.50Se0.50 and Zn0.25Cd0.75S0.75Se0.25 are presented. Within the empirical pseudopotential method (EPM) the disorder effects are modeled via modified virtual crystal approximation (MVCA). The computed bandgaps and the refined form factors are utilized to evaluate optical, vibrational, structural and elasto-optic properties. The refractive index (n), static (ɛ0) and high frequency dielectric (ɛ∞) constants are calculated to reveal optical behavior of alloys. The longitudinal ωLO(0) and transverse ωTO(0) optical frequencies are obtained to see vibrational characteristics. Moreover, the elastic constants (cij) and bulk moduli (B) are computed by combining the EPM with Harrison bond orbital model. The elasto-optic nature of alloys is examined by computing the photo-elastic constants. These values are significant with regard to the opto-electronic applications especially when no experimental data are available on this system.

  8. Vibration of Shells

    NASA Technical Reports Server (NTRS)

    Leissa, A. W.

    1973-01-01

    The vibrational characteristics and mechanical properties of shell structures are discussed. The subjects presented are: (1) fundamental equations of thin shell theory, (2) characteristics of thin circular cylindrical shells, (3) complicating effects in circular cylindrical shells, (4) noncircular cylindrical shell properties, (5) characteristics of spherical shells, and (6) solution of three-dimensional equations of motion for cylinders.

  9. On Forced Vibration in the Linear Theory of Micropolar Elasticity.

    DTIC Science & Technology

    The present work is concerned with the problem of determining the dynamic response of a finite micropolar elastic body subject to time-dependent...properties of the general theory of micropolar elasticity. As a specific example of this theory, the forced thickness-shear vibrations of an infinite plate

  10. Vibrational properties, phonon spectrum and related thermal parameters of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a theoretical study.

    PubMed

    Qian, Wen; Zhang, Weibin; Zong, Hehou; Gao, Guofang; Zhou, Yang; Zhang, Chaoyang

    2016-01-01

    The vibrational spectrum, phonon dispersion curve, and phonon density of states (DOS) of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX) crystal were obtained by molecular simulation and calculations. As results, it was found that the peaks at low frequency (0-2.5 THz) are comparable with the experimental Terahertz absorption and the molecular vibrational modes are in agreement with previous reports. Thermodynamic properties including Gibbs free energy, enthalpy, and heat capacity as functions of temperature were obtained based on the calculated phonon spectrum. The heat capacity at normal temperature was calculated using linear fitting method, with a result consistent with experiments. Graphical Abstract Phonon spectrum and heat capacity of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine from DFT calculation.

  11. Self-Motion Depending on the Physicochemical Properties of Esters as the Driving Force

    ERIC Educational Resources Information Center

    Nakata, Satoshi; Matsuo, Kyoko; Kirisaka, Junko

    2007-01-01

    The self-motion of an ester boat is investigated depending on the physicochemical properties of the surface-active substance. The results show that the ester boat moves towards the higher surface tension generating as the driving force.

  12. Vibrational autoionization in polyatomic molecules.

    PubMed

    Pratt, S T

    2005-01-01

    The vibrationally autoionizing Rydberg states of small polyatomic molecules provide a fascinating laboratory in which to study fundamental nonadiabatic processes. In this review, recent results on the vibrational mode dependence of vibrational autoionization are discussed. In general, autoionization rates depend strongly on the character of the normal mode driving the process and on the electronic character of the Rydberg electron. Although quantitative calculations based on multichannel quantum defect theory are available for some polyatomic molecules, including H3, only qualitative information exists for most molecules. This review shows how qualitative information, such as Walsh diagrams along different normal coordinates of the molecule, can provide insight into the vibrational autoionization rates.

  13. Gold Nanocups: Colloidal Gold Nanocups with Orientation-Dependent Plasmonic Properties (Adv. Mater. 30/2016).

    PubMed

    Jiang, Ruibin; Qin, Feng; Liu, Yejing; Ling, Xing Yi; Guo, Jun; Tang, Minghua; Cheng, Si; Wang, Jianfang

    2016-08-01

    On page 6322, J. F. Wang and co-workers report a wet-chemistry method for the preparation of colloidal Au nanocups and their plasmonic properties. The Au nanocups are prepared through single-vertex-initiated Au deposition on PbS nano-octahedrons and subsequent selective dissolution of PbS. Owing to the orientation-dependent coupling strengths, the obtained Au nanocups display orientation-dependent plasmonic properties and Raman enhancements when deposited on substrates.

  14. Management-dependent soil property variability of Southeastern U.S. Coastal Plain plinthic kandiudults

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The National Cooperative Soil Survey (NCSS) defines a management or use-dependent property as a type of dynamic soil property which changes on a human time-scale due to anthropogenic disturbances (indicative of soil change). Interest in soil change and C sequestration has led to increased emphasis ...

  15. Hartmann flow with temperature-dependent physical properties. [magnetohydrodynamics of liquid metal

    NASA Technical Reports Server (NTRS)

    Linn, G. T.; Walker, J. S.

    1978-01-01

    Attention is given to the steady, fully developed, one-dimensional flow of a liquid metal in which thermal conductivity, electrical conductivity, and viscosity are functions of temperature. It is found that the properties are decreasing functions of temperature and the first differences between temperature-dependent and constant properties are discussed.

  16. The effects of vibration-reducing gloves on finger vibration.

    PubMed

    Welcome, Daniel E; Dong, Ren G; Xu, Xueyan S; Warren, Christopher; McDowell, Thomas W

    2014-01-01

    Vibration-reducing (VR) gloves have been used to reduce the hand-transmitted vibration exposures from machines and powered hand tools but their effectiveness remains unclear, especially for finger protection. The objectives of this study are to determine whether VR gloves can attenuate the vibration transmitted to the fingers and to enhance the understanding of the mechanisms of how these gloves work. Seven adult male subjects participated in the experiment. The fixed factors evaluated include hand force (four levels), glove condition (gel-filled, air bladder, no gloves), and location of the finger vibration measurement. A 3-D laser vibrometer was used to measure the vibrations on the fingers with and without wearing a glove on a 3-D hand-arm vibration test system. This study finds that the effect of VR gloves on the finger vibration depends on not only the gloves but also their influence on the distribution of the finger contact stiffness and the grip effort. As a result, the gloves increase the vibration in the fingertip area but marginally reduce the vibration in the proximal area at some frequencies below 100 Hz. On average, the gloves reduce the vibration of the entire fingers by less than 3% at frequencies below 80 Hz but increase at frequencies from 80 to 400 Hz. At higher frequencies, the gel-filled glove is more effective at reducing the finger vibration than the air bladder-filled glove. The implications of these findings are discussed.

  17. Transient Vibration Prediction for Rotors on Ball Bearings Using Load-dependent Non-linear Bearing Stiffness

    NASA Technical Reports Server (NTRS)

    Fleming, David P.; Poplawski, J. V.

    2002-01-01

    Rolling-element bearing forces vary nonlinearly with bearing deflection. Thus an accurate rotordynamic transient analysis requires bearing forces to be determined at each step of the transient solution. Analyses have been carried out to show the effect of accurate bearing transient forces (accounting for non-linear speed and load dependent bearing stiffness) as compared to conventional use of average rolling-element bearing stiffness. Bearing forces were calculated by COBRA-AHS (Computer Optimized Ball and Roller Bearing Analysis - Advanced High Speed) and supplied to the rotordynamics code ARDS (Analysis of Rotor Dynamic Systems) for accurate simulation of rotor transient behavior. COBRA-AHS is a fast-running 5 degree-of-freedom computer code able to calculate high speed rolling-element bearing load-displacement data for radial and angular contact ball bearings and also for cylindrical and tapered roller beatings. Results show that use of nonlinear bearing characteristics is essential for accurate prediction of rotordynamic behavior.

  18. Concentration-dependent dynamics of hydrogen bonding between acetonitrile and methanol as determined by 1D vibrational spectroscopy.

    PubMed

    Alberding, Brian G; Lear, Benjamin J

    2014-06-26

    Solutions of acetonitrile (MeCN) in methanol (MeOH) at various concentrations have been investigated by variable temperature Raman spectroscopy. In the ν(CN) region of the spectrum, the variable temperature spectra at each concentration show two overlapping bands from hydrogen bound and free MeCN. These two species undergo dynamic exchange that gives rise to increasing coalescence of the two bands with increasing temperature. By simulation of the band shape, the rate of exchange was determined at each temperature. Arrhenius plots yielded values for the activation energy, Ea, and the natural log of the pre-exponential factor, ln[A/s(-1)], for the hydrogen bond formation/cleavage. Both of these dynamic parameters were found to depend on the relative amounts of MeCN and MeOH in the solutions. In particular, two different concentration regimes of dynamic hydrogen bonding were observed. First, at low MeCN concentration, the dynamics are largely independent of changes in MeCN concentration. Second, at higher MeCN concentration (above ∼0.2 MeCN mole fraction) the dynamics are strongly dependent on further increases of MeCN content. Over the range of MeCN mole fractions that we studied (0.03-0.5), the ln[A/s(-1)] changes from 32.5 ± 0.1 to 30.1 ± 0.2 and Ea changes from 3.73 ± 0.08 to 2.7 ± 0.1 kcal/mol. We suggest the observed changes in dynamics arise from changes in the local solvent microstructure that occur above a critical mole fraction of MeCN.

  19. Some considerations of the size dependence of optical properties of solids and aggregates

    NASA Astrophysics Data System (ADS)

    Ricard, D.; Hache, F.; Klein, M. C.

    1991-12-01

    We discuss the size dependence of the linear and nonlinear optical properties of small molecular aggregates and of Wannier excitons in small semiconductor crystallites. In the first case, we show that the predictions strongly depend on the approach one uses to describe an excited aggregate. We also show that size dependent radiative decay rates should be observed for these small entities but also for macrocrystals.

  20. Vibrational and Electronic Properties of Fullerene and Carbon-Based Clustors. Final Reports for period July 1, 1997 - June 30, 2001

    SciTech Connect

    Xi, X.

    2002-11-26

    Lattice dynamics is of central importance for the mechanism of ferroelectricity. In particular, the soft mode behaviors are directly related to many of their ferroelectric and dielectric properties. In this project, we have carried out experimental studies of the vibrational spectra of SrTiO{sub 3} films grown by pulsed laser deposition using a metal-oxide bilayer structure. Raman scattering, with and without bias electric field, and Fourier-transform far-infrared ellipsometry were utilized. These results are compared with the low-frequency dielectric properties. We found that in the films the soft mode is harder compared to that in bulk crystals, in agreement with the Lyddane-Sachs-Teller (LST) formalism. We have studied electric field-induced Raman scattering in SrTiO{sub 3} thin films using an indium-tin oxide/SrTiO{sub 3}/SrRuO{sub 3} structure. The soft mode polarized along the field becomes Raman active. Experimental data for electric field-induced hardening of the soft modes and the tuning of the static dielectric constant are in agreement described by the LST formalism. The markedly different behavior of the soft modes in thin films from that in the bulk is explained by the existence of local polar regions. The study was extended to Ba{sub x}Sr{sub 1-x}TiO{sub 3} films with Ba contents x = 0.05, 0.1, 0.2 and 0.5. The temperature dependence of the soft mode frequency shows evidence of the ferroelectric phase transition in the films. Relative Raman intensity of hard phonon modes shows the ferroelectric phase transition occurs over a broad range of temperatures in thin films, which is different from bulk behavior. Comparison of temperature evolution of Raman spectra for films grown on SrTiO{sub 3} and LaAlO{sub 3} substrates shows the influence of strain on the temperature of ferroelectric phase transition.

  1. Layer-dependent properties of SnS2 and SnSe2 two-dimensional materials

    NASA Astrophysics Data System (ADS)

    Gonzalez, Joseph M.; Oleynik, Ivan I.

    2016-09-01

    The layer-dependent structural, electronic, and vibrational properties of SnS2 and SnSe2 are investigated using first-principles density functional theory (DFT). The in-plane lattice constants, interlayer distances and binding energies are found to be layer-independent. Bulk SnS2 and SnSe2 are both indirect band gap semiconductors with Eg=2.18 and 1.07 eV , respectively. Few-layer and monolayer 2D systems also possess an indirect band gap, which is increased to 2.41 and 1.69 eV for single layers of SnS2 and SnSe2. The effective mass theory of 2D excitons, which takes into account the combined effect of the anisotropy, nonlocal 2D screening and layer-dependent 3D screening, predicts strong excitonic effects. The binding energy of indirect excitons in monolayer samples, Ex˜0.9 eV , is substantially reduced to Ex=0.14 eV in bulk SnS2 and Ex=0.09 eV in bulk SnSe2. The layer-dependent Raman spectra display a strong decrease of intensities of the Raman active A1 g mode upon decreasing the number of layers down to a monolayer, by a factor of 7 in the case of SnS2 and a factor of 20 in the case of SnSe2, which can be used to identify the number of layers in a 2D sample.

  2. Thermodynamic properties of correlated fermions in lattices with spin-dependent disorder

    NASA Astrophysics Data System (ADS)

    Makuch, K.; Skolimowski, J.; Chakraborty, P. B.; Byczuk, K.; Vollhardt, D.

    2013-04-01

    Motivated by the rapidly growing possibilities for experiments with ultracold atoms in optical lattices, we investigate the thermodynamic properties of correlated lattice fermions in the presence of an external spin-dependent random potential. The corresponding model, a Hubbard model with spin-dependent local random potentials, is solved within dynamical mean-field theory. This allows us to present a comprehensive picture of the thermodynamic properties of this system. In particular, we show that for a fixed total number of fermions spin-dependent disorder induces a magnetic polarization. The magnetic response of the polarized system differs from that of a system with conventional disorder.

  3. Ab initio and density functional study of the geometrical, electronic and vibrational properties of 3,4'-bi-1,2,4-triazole.

    PubMed

    Guédira, F; Castellà-Ventura, M; Zaydoun, S; Elhajji, A; Lautié, A; Saidi Idrissi, M

    2009-08-15

    The conventional ab initio method at the closed restricted Hartree-Fock level (RHF) and the density functional theory (DFT) approach at the B3-LYP level, using the 6-31+G* basis set, are applied to predict the molecular structure and the energetic and the vibrational properties (harmonic wave numbers, force fields and potential energy distributions) of the 3,4'-bi-1,2,4-triazole and of two deuterated derivatives (ND and ND(CD)(3)). The theoretical results are compared to the Raman and infrared vibrational data. Using both methods, there is a very good agreement between theory and experiment concerning not only the wave numbers but also the isotopic shifts. This accordance allows us to validate the calculated structure of bTA. This molecule is characterized by an aromatic structure in which two triazolic rings are linked by a CN bond, intermediary between a single and double bond, in a planar conformation. From a methodological point of view, the B3-LYP method predicts more accurate structure and harmonic vibrational wave numbers than the RHF method.

  4. Vibrational spectra (FT-IR, FT-Raman), frontier molecular orbital, first hyperpolarizability, NBO analysis and thermodynamics properties of Piroxicam by HF and DFT methods.

    PubMed

    Suresh, S; Gunasekaran, S; Srinivasan, S

    2015-03-05

    The solid phase FT-IR and FT-Raman spectra of 4-Hydroxy-2-methyl-N-(2-pyridinyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (Piroxicam) have been recorded in the region 4000-400 and 4000-100cm(-1) respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of piroxicam in the ground state have been calculated by Hartree-Fock (HF) and density functional theory (DFT) methods using 6-311++G(d,p) basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimental obtained by FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of the title compound has been made on the basis of the calculated potential energy distribution (PED). The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MESP) are also performed. The linear polarizability (α) and the first order hyper polarizability (β) values of the title compound have been computed. The molecular stability arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.

  5. Low-temperature-dependent property in an avalanche photodiode based on GaN/AlN periodically-stacked structure

    PubMed Central

    Zheng, Jiyuan; Wang, Lai; Yang, Di; Yu, Jiadong; Meng, Xiao; Hao, Zhibiao; Sun, Changzheng; Xiong, Bing; Luo, Yi; Han, Yanjun; Wang, Jian; Li, Hongtao; Li, Mo; Li, Qian

    2016-01-01

    In ultra-high sensitive APDs, a vibrate of temperature might bring a fatal decline of the multiplication performance. Conventional method to realize a temperature-stable APD focuses on the optimization of device structure, which has limited effects. While in this paper, a solution by reducing the carrier scattering rate based on an GaN/AlN periodically-stacked structure (PSS) APD is brought out to improve temperature stability essentially. Transport property is systematically investigated. Compared with conventional GaN homojunction (HJ) APDs, electron suffers much less phonon scatterings before it achieves ionization threshold energy and more electrons occupy high energy states in PSS APD. The temperature dependence of ionization coefficient and energy distribution is greatly reduced. As a result, temperature stability on gain is significantly improved when the ionization happens with high efficiency. The change of gain for GaN (10 nm)/AlN (10 nm) PSS APD from 300 K to 310 K is about 20% lower than that for HJ APD. Additionally, thicker period length is found favorable to ionization coefficient ratio but a bit harmful to temperature stability, while increasing the proportion of AlN at each period in a specific range is found favorable to both ionization coefficient ratio and temperature stability. PMID:27775088

  6. Low-temperature-dependent property in an avalanche photodiode based on GaN/AlN periodically-stacked structure

    NASA Astrophysics Data System (ADS)

    Zheng, Jiyuan; Wang, Lai; Yang, Di; Yu, Jiadong; Meng, Xiao; Hao, Zhibiao; Sun, Changzheng; Xiong, Bing; Luo, Yi; Han, Yanjun; Wang, Jian; Li, Hongtao; Li, Mo; Li, Qian

    2016-10-01

    In ultra-high sensitive APDs, a vibrate of temperature might bring a fatal decline of the multiplication performance. Conventional method to realize a temperature-stable APD focuses on the optimization of device structure, which has limited effects. While in this paper, a solution by reducing the carrier scattering rate based on an GaN/AlN periodically-stacked structure (PSS) APD is brought out to improve temperature stability essentially. Transport property is systematically investigated. Compared with conventional GaN homojunction (HJ) APDs, electron suffers much less phonon scatterings before it achieves ionization threshold energy and more electrons occupy high energy states in PSS APD. The temperature dependence of ionization coefficient and energy distribution is greatly reduced. As a result, temperature stability on gain is significantly improved when the ionization happens with high efficiency. The change of gain for GaN (10 nm)/AlN (10 nm) PSS APD from 300 K to 310 K is about 20% lower than that for HJ APD. Additionally, thicker period length is found favorable to ionization coefficient ratio but a bit harmful to temperature stability, while increasing the proportion of AlN at each period in a specific range is found favorable to both ionization coefficient ratio and temperature stability.

  7. Temperature-dependent elastic properties of Ti{sub 1−x}Al{sub x}N alloys

    SciTech Connect

    Shulumba, Nina; Hellman, Olle; Rogström, Lina; Raza, Zamaan; Tasnádi, Ferenc; Odén, Magnus; Abrikosov, Igor A.

    2015-12-07

    Ti{sub 1−x}Al{sub x}N is a technologically important alloy that undergoes a process of high temperature age-hardening that is strongly influenced by its elastic properties. We have performed first principles calculations of the elastic constants and anisotropy using the symmetry imposed force constant temperature dependent effective potential method, which include lattice vibrations and therefore the effects of temperature, including thermal expansion and intrinsic anharmonicity. These are compared with in situ high temperature x-ray diffraction measurements of the lattice parameter. We show that anharmonic effects are crucial to the recovery of finite temperature elasticity. The effects of thermal expansion and intrinsic anharmonicity on the elastic constants are of the same order, and cannot be considered separately. Furthermore, the effect of thermal expansion on elastic constants is such that the volume change induced by zero point motion has a significant effect. For TiAlN, the elastic constants soften non-uniformly with temperature: C{sub 11} decreases substantially when the temperature increases for all compositions, resulting in an increased anisotropy. These findings suggest that an increased Al content and annealing at higher temperatures will result in a harder alloy.

  8. Vibrational properties of KLn(MoO 4) 2 crystals for light rare earth ions from lanthanum to terbium

    NASA Astrophysics Data System (ADS)

    Hanuza, J.; Macalik, L.; Hermanowicz, K.

    1994-03-01

    Laser Raman and Fourier transform-IR spectra of potassium—rare earth double molybdates for lanthanides from La to Tb were recorded. Factor group analysis (FGA) was carried out and a vibrational assignment is proposed for the internal and external optic modes. The effect of 92Mo/ 100Mo isotope exchange on the IR and Raman transitions is discussed.

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

    NASA Astrophysics Data System (ADS)

    Schulze, Jan; Shibl, Mohamed F.; Al-Marri, Mohammed J.; Kühn, Oliver

    2016-05-01

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

  10. Investigation of structural and dynamic properties of NH 4[N(CN) 2] by means of X-ray and neutron powder diffraction as well as vibrational and solid-state NMR spectroscopy

    NASA Astrophysics Data System (ADS)

    Lotsch, Bettina V.; Senker, Jürgen; Kockelmann, Winfried; Schnick, Wolfgang

    2003-11-01

    The crystal structure, spectroscopic and thermal properties of ammonium dicyanamide NH 4[N(CN) 2] have been thoroughly investigated by means of temperature-dependent single-crystal X-ray and neutron powder diffraction, vibrational and MAS-NMR spectroscopy as well as thermoanalytical measurements. The comprehensive elucidation of structural details is of special interest with respect to the unique solid-state transformation of ammonium dicyanamide into dicyandiamide. This reaction occurs at temperatures >80°C and it represents the isolobal analogue of Wöhler's historic transformation of ammonium cyanate into urea. NH 4[N(CN) 2] crystallizes in the monoclinic space group P2 1/ c with lattice constants a=3.7913(8), b=12.412(2), c=9.113(2) Å, β=91.49(2)° and Z=4 (single-crystal X-ray data, T=200 K). The temperature dependence of the lattice constants shows anisotropic behavior, however, no evidence for phase transitions in the investigated temperature range was observed. The hydrogen positions could be localized by neutron diffraction (10-370 K), and the temperature-dependent behavior of the ammonium group has been analyzed by Rietveld refinements using anisotropic thermal displacement parameters. They were interpreted by utilizing a rigid body model and extracting the libration and translation matrices of the ammonium ion by applying the TLS formalism. The results obtained by the diffraction methods were confirmed and supplemented by vibrational spectroscopy and solid-state 15N and 13C MAS-NMR investigations.

  11. Interface and temperature dependent magnetic properties of 57Fe/Ti/Co multilayers

    NASA Astrophysics Data System (ADS)

    Jain, Vishal; Lakshmi, N.; Sudheesh, V. D.; Jain, Vivek Kumar; Reddy, V. R.; Venugopalan, K.; Gupta, Ajay

    2014-09-01

    The effect of thermal annealing on the interface of 57Fe/Ti/Co multilayer and associated changes in microstructure, hyperfine field and bulk magnetic properties such as saturation magnetization, coercivity and squareness has been studied by X-ray diffraction, X-ray reflectivity, conversion electron Mössbauer spectroscopy and vibrating sample magnetometry. With increase in annealing temperature, interdiffusion leads to an increase in the roughness, hyperfine fields and coercivity along with a decrease in saturation magnetization. Annealing at 823 K leads to the formation of a FeCo phase along with the precipitation of Ti. The electrical resistivity (ρ) of the as-deposited sample decreases on annealing and hence the thermal coefficient of resistance (TCR) goes from negative to positive on annealing the samples. All samples show Curie temperature in excess of 723 K.

  12. Temperature-dependent magnetic properties of Ni nanotubes synthesized by atomic layer deposition

    NASA Astrophysics Data System (ADS)

    Pereira, Alejandro; Palma, Juan L.; Denardin, Juliano C.; Escrig, Juan

    2016-08-01

    Highly-ordered and conformal Ni nanotube arrays were prepared by combining atomic layer deposition (ALD) in a porous alumina matrix with a subsequent thermal reduction process. In order to obtain NiO tubes, one ALD NiCp2/O3 cycle was repeated 2000 times. After the ALD process, the sample is reduced from NiO to metallic Ni under hydrogen atmosphere. Their magnetic properties such as coercivity and squareness have been determined in a vibrating sample magnetometer in the temperature range from 5-300 K for applied magnetic fields parallel and perpendicular to the nanotube axis. Ni nanotubes synthesized by ALD provide a promising opportunity for potential applications in spintronics, data storage and bio-applications.

  13. Theoretical investigations on vibrational properties and thermal conductivities of ternary antimonides TiXSb, ZrXSb and HfXSb (X = Si, Ge)

    NASA Astrophysics Data System (ADS)

    Deligoz, E.; Ozyar, U. F.; Ozisik, H. B.

    2016-06-01

    We have performed density functional calculations of the vibrational and thermodynamic properties of the ternary antimonides TiXSb, ZrXSb and HfXSb (X = Si, Ge). The direct method is used to calculate the phonon dispersion relation and phonon density of states for these compounds as well as their infrared and Raman active mode frequencies for the first time. Their dynamical stability is confirmed by phonon spectra. The lattice thermal conductivities of these compounds have been calculated from third-order force constants and plotted as a function of temperature. We have also evaluated the high temperature thermal conductivity by means of the Clarke's model and Cahill's model. Some selected thermodynamical properties, e.g. Gibbs free energy, entropy and heat capacity at constant volume are predicted theoretically and discussed. We have showed the relationships between thermodynamical properties and temperature. The numerical calculations reported in this paper were partially performed at Aksaray University, Science and Technology Application and Research Center.

  14. Rotation and vibration of diatomic molecule in the spatially-dependent mass Schrödinger equation with generalized q-deformed Morse potential

    NASA Astrophysics Data System (ADS)

    Ikhdair, Sameer M.

    2009-06-01

    The analytic solutions of the spatially-dependent mass Schrödinger equation of diatomic molecules with the centrifugal term l(l+1)/r2 for the generalized q-deformed Morse potential are obtained approximately by means of a parametric generalization of the Nikiforov-Uvarov (NU) method combined with the Pekeris approximation scheme. The energy eigenvalues and the corresponding normalized radial wave functions are calculated in closed form with a physically motivated choice of a reciprocal Morse-like mass function, m(r)=m0/(1-δe)2,0⩽δ<1, where a and re are the range of the potential and the equilibrium position of the nuclei. The constant mass case when δ→0 is also studied. The energy states for H 2, LiH, HCl and CO diatomic molecules are calculated and compared favourably well with those obtained by using other approximation methods for arbitrary vibrational n and rotational l quantum numbers.

  15. VIBRATION COMPACTION

    DOEpatents

    Hauth, J.J.

    1962-07-01

    A method of compacting a powder in a metal container is described including the steps of vibrating the container at above and below the resonant frequency and also sweeping the frequency of vibration across the resonant frequency several times thereby following the change in resonant frequency caused by compaction of the powder. (AEC)

  16. Dynamic blocked transfer stiffness method of characterizing the magnetic field and frequency dependent dynamic viscoelastic properties of MRE

    NASA Astrophysics Data System (ADS)

    Poojary, Umanath R.; Hegde, Sriharsha; Gangadharan, K. V.

    2016-11-01

    Magneto rheological elastomer (MRE) is a potential resilient element for the semi active vibration isolator. MRE based isolators adapt to different frequency of vibrations arising from the source to isolate the structure over wider frequency range. The performance of MRE isolator depends on the magnetic field and frequency dependent characteristics of MRE. Present study is focused on experimentally evaluating the dynamic stiffness and loss factor of MRE through dynamic blocked transfer stiffness method. The dynamic stiffness variations of MRE exhibit strong magnetic field and mild frequency dependency. Enhancements in dynamic stiffness saturate with the increase in magnetic field and the frequency. The inconsistent variations of loss factor with the magnetic field substantiate the inability of MRE to have independent control over its damping characteristics.

  17. The effects of vibration-reducing gloves on finger vibration

    PubMed Central

    Welcome, Daniel E.; Dong, Ren G.; Xu, Xueyan S.; Warren, Christopher; McDowell, Thomas W.

    2015-01-01

    Vibration-reducing (VR) gloves have been used to reduce the hand-transmitted vibration exposures from machines and powered hand tools but their effectiveness remains unclear, especially for finger protection. The objectives of this study are to determine whether VR gloves can attenuate the vibration transmitted to the fingers and to enhance the understanding of the mechanisms of how these gloves work. Seven adult male subjects participated in the experiment. The fixed factors evaluated include hand force (four levels), glove condition (gel-filled, air bladder, no gloves), and location of the finger vibration measurement. A 3-D laser vibrometer was used to measure the vibrations on the fingers with and without wearing a glove on a 3-D hand-arm vibration test system. This study finds that the effect of VR gloves on the finger vibration depends on not only the gloves but also their influence on the distribution of the finger contact stiffness and the grip effort. As a result, the gloves increase the vibration in the fingertip area but marginally reduce the vibration in the proximal area at some frequencies below 100 Hz. On average, the gloves reduce the vibration of the entire fingers by less than 3% at frequencies below 80 Hz but increase at frequencies from 80 to 400 Hz. At higher frequencies, the gel-filled glove is more effective at reducing the finger vibration than the air bladder-filled glove. The implications of these findings are discussed. Relevance to industry Prolonged, intensive exposure to hand-transmitted vibration can cause hand-arm vibration syndrome. Vibration-reducing gloves have been used as an alternative approach to reduce the vibration exposure. However, their effectiveness for reducing finger-transmitted vibrations remains unclear. This study enhanced the understanding of the glove effects on finger vibration and provided useful information on the effectiveness of typical VR gloves at reducing the vibration transmitted to the fingers. The new

  18. Molybdenum(VI) oxosulfato complexes in MoO3-K2S2O7-K2SO4 molten mixtures: stoichiometry, vibrational properties, and molecular structures.

    PubMed

    Kalampounias, Angelos G; Tsilomelekis, George; Berg, Rolf W; Boghosian, Soghomon

    2012-09-06

    The structural and vibrational properties of molybdenum(VI) oxosulfato complexes formed in MoO(3)–K(2)S(2)O(7) and MoO(3)–K(2)S(2)O(7)–K(2)SO(4) molten mixtures under an O(2) atmosphere and static equilibrium conditions were studied by Raman spectroscopy at temperatures of 400–640 °C. The corresponding composition effects were explored in the X(MoO)(3)(0) = 0–0.5 range. MoO(3) undergoes a dissolution reaction in molten K(2)S(2)O(7), and the Raman spectra point to the formation of molybdenum(VI) oxosulfato complexes. The Mo═O stretching region of the Raman spectrum provides sound evidence for the occurrence of a dioxo Mo(═O)(2) configuration as a core. The stoichiometry of the dissolution reaction MoO(3) + nS(2)O(7)(2–) → C(2n–) was inferred by exploiting the Raman band intensities, and it was found that n = 1. Therefore, depending on the MoO(3 content, monomeric MoO(2)(SO(4))(2)(2–) and/or associated [MoO(2)(SO(4))(2)](m)(2m–) complexes are formed in the binary MoO(3)–K(2)S(2)O(7) molten system, and pertinent structural models are proposed in full consistency with the Raman data. A 6-fold coordination around Mo is inferred. Adjacent MoO(2)(2+) cores are linked by bidentate bridging sulfates. With increasing temperature at concentrated melts (i.e., high X(MoO)(3)(0)), the observed spectral changes can be explained by partial dissociation of [MoO(2)(SO(4))(2)](m)(2m–) by detachment of S(2)O(7)(2–) and formation of a Mo—O—Mo bridge. Addition of K(2)SO(4) in MoO(3)–K(2)S(2)O(7) results in a “follow-up” reaction and formation of MoO(2)(SO(4))(3)(4–) and/or associated [MoO(2)(SO(4))(3)](m)(4m–) complexes in the ternary MoO(3)–K(2)S(2)O(7)–K(2)SO(4) molten system. The 6-fold Mo coordination comprises two oxide ligands and four O atoms linking to coordinated sulfate groups in various environments of reduced symmetry. The most characteristic Raman bands for the molybdenum(VI) oxosulfato complexes pertain to the Mo(═O)(2

  19. Self- and N2-broadening of CH3Br ro-vibrational lines in the ν2 band: The J and K dependence

    NASA Astrophysics Data System (ADS)

    Boussetta, Z.; Kwabia Tchana, F.; Aroui, H.

    2015-02-01

    Methyl bromide (CH3Br) is the major source of inorganic bromine in the atmosphere and contributes significantly to ozone depletion. Indeed, CH3Br is dissociated by UV radiation, producing Br radicals that catalyze the destruction of ozone. In this paper, we report measured Lorentz self- and N2-broadening coefficients of CH3Br in the ν2 fundamental band using a mono-spectrum non-linear least squares fitting of Voigt profiles which appeared to properly model the observed molecular line shapes within the noise level. These measurements were made by analyzing 12 laboratory absorption spectra recorded at high resolution (0.005, 0.003 or 0.002 cm-1) using the Fourier transform spectrometer Bruker IF125HR located at the LISA facility in Créteil. The spectra were obtained at room temperature using a White-type multipass cell with an optical path of 0.849 m and various pressures. We have been able to determine the self- and N2-broadening coefficients of 948 ν2 transitions with quantum numbers as high as J = 49 and K = 10. The measured self-broadening coefficients range from 0.1542 to 0.4930 cm-1 atm-1 and the N2-broadening coefficients range from 0.0737 to 0.1284 cm-1 atm-1 at 295 K. The accuracy of the broadening coefficients measured in this work is between 4% and 8%, depending on the studied transition. Comparisons with measurements taken in the ν5 and ν6 bands of CH3Br did not show any clear vibrational dependence. The J and K dependences of the self- and N2-broadening coefficients have been observed and the rotational K dependence has been modeled using empirical polynomial expression. On average, the empirical expression reproduce the measured broadening coefficients to within 6%. The data obtained represent a significant contribution to the determination of broadening coefficients of CH3Br useful for atmospheric remote sensing and applications. Note: The assignment column gives the isotopologue (79 for CH379Br and 81 for CH381Br) for which the transition is

  20. Time-dependent coupling of electron energy distribution function, vibrational kinetics of the asymmetric mode of CO2 and dissociation, ionization and electronic excitation kinetics under discharge and post-discharge conditions

    NASA Astrophysics Data System (ADS)

    Pietanza, L. D.; Colonna, G.; D'Ammando, G.; Capitelli, M.

    2017-01-01

    A time-dependent self-consistent model based on the coupling of the Boltzmann equation for the electron energy distribution function (EEDF) with the non-equilibrium vibrational kinetics of the asymmetric mode, as well as a simplified global model, have been implemented for a pure CO2 plasma. The simplified time-dependent global model takes into account dissociation and ionization as well as the reverse of these processes. It also takes into account the excitation/de-excitation of an electronic excited state at 10.5 eV. The model has been applied to describe the discharge and post-discharge conditions typically met in an atmospheric-pressure dielectric barrier discharge (DBD) and in a moderate-pressure microwave discharge. The reported results show the strong coupling between the excited state and the electron energy distribution kinetics due to superelastic (vibrational and electronic) collisions. Moreover, the dissociation rate from a pure vibrational mechanism can become competitive with the corresponding rate from the direct electron impact mechanism at high values of vibrational temperature.

  1. ENVIRONMENTAL DEPENDENCE OF OTHER GALAXY PROPERTIES FOR HIGH STELLAR MASS AND LOW STELLAR MASS GALAXIES

    SciTech Connect

    Deng Xinfa; Wen Xiaoqing; Xu Jianying; Ding Yingping; Huang Tong

    2010-06-10

    At a stellar mass of 3 x 10{sup 10} M {sub {Theta}} we divide the volume-limited Main galaxy sample of the Sloan Digital Sky Survey Data Release 6 (SDSS DR6) into two distinct families and explore the environmental dependence of galaxy properties for High Stellar Mass (HSM) and Low Stellar Mass (LSM) galaxies. It is found that for HSM and LSM galaxies, the environmental dependence of some typical galaxy properties, such as color, morphologies, and star formation activities, is still very strong, which at least shows that the stellar mass is not fundamental in correlations between galaxy properties and the environment. We also note that the environmental dependence of the size for HSM and LSM galaxies is fairly weak, which is mainly due to the galaxy size being insensitive to environment.

  2. Exact closed-form solution of the hyperbolic equation of string vibrations with material relaxation properties taken into account

    NASA Astrophysics Data System (ADS)

    Kudinov, I. V.; Kudinov, V. A.

    2014-09-01

    The differential equation of damped string vibrations was obtained with the finite speed of extension and strain propagation in the Hooke's law formula taken into account. In contrast to the well-known equations, the obtained equation contains the first and third time derivatives of the displacement and the mixed derivative with respect to the space and time variables. Separation of variables was used to obtain its exact closed-form solution, whose analysis showed that, for large values of the relaxation coefficient, the string return to the initial state after its escape from equilibrium is accompanied by high-frequency low-amplitude damped vibrations, which occur on the initial time interval only in the region of positive displacements. And in the limit, for some large values of the relaxation coefficient, the string return to the initial state occurs practically without any oscillatory process.

  3. Theoretical investigation of the vibrational properties of BeH2 and Li2BeH4

    SciTech Connect

    Iddir, Hakim; Zapol, Peter; Kolesnikov, Alexander I

    2009-01-01

    First-principles calculations of BeH2 and Li2BeH4 were performed and compared to inelastic neutron scattering. The crystal structure (P21/c space group) of Li2BeH4 contains BeH4 tetrahedral units similar to those in alpha-BeH2 (Ibam space group), but separated from each other by Li atoms. Calculated vibrational density of states revealed the origin of the observed major vibrational modes. Charge density maps and electronic density of states indicate interplay between covalent and ionic bonding in Li2BeH4 and provide a better understanding of the nature of the bonding in these materials.

  4. Crystal structure and vibrational properties of RFe3(BO3)4 (R = Ce - Lu) ferroborate crystal: ab initio calculations

    NASA Astrophysics Data System (ADS)

    Petrov, V. P.; Chernyshev, V. A.; Nikiforov, A. E.

    2016-12-01

    The ab initio calculations of the crystal structure and lattice dynamics of ferroborate crystal family RFe3(BO3)4 (R = Ce, Pm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu), S.G. R32, has been carried out within the framework of the MO LCAO approach by using density functional theory and effective 4f-in-core pseudopotential for rare earth element. The fully optimized geometry as well as vibrational frequencies has been calculated.

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

    DTIC Science & Technology

    1980-09-01

    SYMPOSIUM MANAGEMENT THE SHOCK AND VIBRATION INFORMATION CENTER Henry C. Pusey, Director Rudolph H. Volin J. Gordan Showalier Carol Healey Elizabeth A...structures. ACKNOWLEDGEMENTS The author gratefully acknowledges the encouragement given by G.F. Griffin, the Engineering Manager for the L-1011...velocity ranges for concrete slabs which correspond to certain risks of damage. These ranges are ill- ustrated in Fig. 12. 66 !•■« -, i < s i

  6. The vibrational spectra, conformational and thermodynamic properties of 2-chlorobuta-1,3-diene (chloroprene) and propenoyl chloride

    NASA Astrophysics Data System (ADS)

    Compton, D. A. C.; George, W. O.; Goodfield, J. E.; Maddams, W. F.

    The vibrational spectrum of 2-chlorobuta-1,3-diene has been recorded in the gaseous, liquid, solid and solution phases, and also in an argon matrix. Several weak bands present in the i.r. spectrum of the fluid phases and unannealed matrix were observed to be absent after careful annealing. Thermodynamic functions for the ideal gas have been estimated from those of other compounds, and their values, taken together with the spectral changes on annealing, are concluded to be evidence of a conformational equilibrium. The most probable molecular structure has been calculated using previous microwave data, and the asymmetric potential function to internal rotation has also been calculated using a value of Δ Hθ of 8.2 kJ mol -1, as derived by statistical methods. The i.r. spectrum of gaseous propenoyl chloride has been recorded to aid in assignment of the spectral features of the isoelectronic compound 2-chlorobuta-1,3-diene, and improved vibrational assignments of both compounds are presented. New values for the thermodynamic functions of propenoyl chloride are presented to take into account the significant changes made to the vibrational assigmnent.

  7. Phase Transformation, Vibrational and Electronic Properties of K2Ce(PO4)2: A Combined Experimental and Theoretical Study.

    PubMed

    Bevara, Samatha; Mishra, Karuna Kara; Patwe, Sadeque Jahedkhan; Ravindran, T R; Gupta, Mayanak K; Mittal, Ranjan; Krishna, P Siva Ram; Sinha, Anil K; Achary, S Nagabhusan; Tyagi, Avesh Kumar

    2017-03-06

    Herein we report the high-temperature crystal chemistry of K2Ce(PO4)2 as observed from a joint in situ variable-temperature X-ray diffraction (XRD) and Raman spectroscopy as well as ab initio density functional theory (DFT) calculations. These studies revealed that the ambient-temperature monoclinic (P21/n) phase reversibly transforms to a tetragonal (I41/amd) structure at higher temperature. Also, from the experimental and theoretical calculations, a possible existence of an orthorhombic (Imma) structure with almost zero orthorhombicity is predicted which is closely related to tetragonal K2Ce(PO4)2. The high-temperature tetragonal phase reverts back to ambient monoclinic phase at much lower temperature in the cooling cycle compared to that observed at the heating cycle. XRD studies revealed the transition is accompanied by volume expansion of about 14.4%. The lower packing density of the high-temperature phase is reflected in its significantly lower thermal expansion coefficient (αV = 3.83 × 10(-6) K(-1)) compared to that in ambient monoclinic phase (αV = 41.30 × 10(-6) K(-1)). The coexistences of low- and high-temperature phases, large volume discontinuity in transition, and large hysteresis of transition temperature in heating and cooling cycles, as well as drastically different structural arrangement are in accordance with the first-order reconstructive nature of the transition. Temperature-dependent Raman spectra indicate significant changes around 783 K attributable to the phase transition. In situ low-temperature XRD, neutron diffraction, and Raman spectroscopic studies revealed no structural transition below ambient temperature. Raman mode frequencies, temperature coefficients, and reduced temperature coefficients for both monoclinic and tetragonal phases of K2Ce(PO4)2 have been obtained. Several lattice and external modes of rigid PO4 units are found to be strongly anharmonic. The observed phase transition and structures as well as vibrational

  8. Review of temperature dependence of thermal properties, dielectric properties, and perfusion of biological tissues at hyperthermic and ablation temperatures

    PubMed Central

    Rossmann, Christian; Haemmerich, Dieter

    2016-01-01

    The application of supraphysiological temperatures (>40°C) to biological tissues causes changes at the molecular, cellular, and structural level, with corresponding changes in tissue function and in thermal, mechanical and dielectric tissue properties. This is particularly relevant for image-guided thermal treatments (e.g. hyperthermia and thermal ablation) delivering heat via focused ultrasound (FUS), radiofrequency (RF), microwave (MW), or laser energy; temperature induced changes in tissue properties are of relevance in relation to predicting tissue temperature profile, monitoring during treatment, and evaluation of treatment results. This paper presents a literature survey of temperature dependence of electrical (electrical conductivity, resistivity, permittivity) and thermal tissue properties (thermal conductivity, specific heat, diffusivity). Data of soft tissues (liver, prostate, muscle, kidney, uterus, collagen, myocardium and spleen) for temperatures between 5 to 90°C, and dielectric properties in the frequency range between 460 kHz and 3 GHz are reported. Furthermore, perfusion changes in tumors including carcinomas, sarcomas, rhabdomyosarcoma, adenocarcinoma and ependymoblastoma in response to hyperthmic temperatures up to 46°C are presented. Where appropriate, mathematical models to describe temperature dependence of properties are presented. The presented data is valuable for mathematical models that predict tissue temperature during thermal therapies (e.g. hyperthermia or thermal ablation), as well as for applications related to prediction and monitoring of temperature induced tissue changes. PMID:25955712

  9. Nonlinear thermoelectric response due to energy-dependent transport properties of a quantum dot

    NASA Astrophysics Data System (ADS)

    Svilans, Artis; Burke, Adam M.; Svensson, Sofia Fahlvik; Leijnse, Martin; Linke, Heiner

    2016-08-01

    Quantum dots are useful model systems for studying quantum thermoelectric behavior because of their highly energy-dependent electron transport properties, which are tunable by electrostatic gating. As a result of this strong energy dependence, the thermoelectric response of quantum dots is expected to be nonlinear with respect to an applied thermal bias. However, until now this effect has been challenging to observe because, first, it is experimentally difficult to apply a sufficiently large thermal bias at the nanoscale and, second, it is difficult to distinguish thermal bias effects from purely temperature-dependent effects due to overall heating of a device. Here we take advantage of a novel thermal biasing technique and demonstrate a nonlinear thermoelectric response in a quantum dot which is defined in a heterostructured semiconductor nanowire. We also show that a theoretical model based on the Master equations fully explains the observed nonlinear thermoelectric response given the energy-dependent transport properties of the quantum dot.

  10. Reflectance dependences of diffraction properties in Fabry–Perot liquid crystal polarization grating

    NASA Astrophysics Data System (ADS)

    Sakamoto, Moritsugu; Yamaguchi, Haruki; Noda, Kohei; Sasaki, Tomoyuki; Kawatsuki, Nobuhiro; Ono, Hiroshi

    2017-04-01

    The reflectance dependences of diffraction properties in a Fabry–Perot liquid crystal polarization grating (LCPG) were investigated. The Fabry–Perot LCPG was fabricated by combining two Au films and an orthogonal circular polarization grating (OCPG). The diffraction efficiency of our device strongly depends on the thickness of the Au films while polarization conversion properties are maintained to be the same as these of the general OCPG. Our results clarify that the Fabry–Perot OCPG has the potential to function as a multibranch polarization beam splitter whose diffraction efficiencies of respective diffraction directions are controlled in different ways by changing resonance conditions.

  11. Modeling on the size dependent properties of InP quantum dots: a hybrid functional study.

    PubMed

    Cho, Eunseog; Jang, Hyosook; Lee, Junho; Jang, Eunjoo

    2013-05-31

    Theoretical calculations based on density functional theory were performed to provide better understanding of the size dependent electronic properties of InP quantum dots (QDs). Using a hybrid functional approach, we suggest a reliable analytical equation to describe the change of energy band gap as a function of size. Synthesizing colloidal InP QDs with 2-4 nm diameter and measuring their optical properties was also carried out. It was found that the theoretical band gaps showed a linear dependence on the inverse size of QDs and gave energy band gaps almost identical to the experimental values.

  12. Determination of Structural and Vibrational Properties of 5-QUINOLINECARBOXALDEHYDE Using Experimental Ft-Ir Ft-Raman Techniques and Theoretical HF and DFT Methods

    NASA Astrophysics Data System (ADS)

    Kumru, Mustafa; Kocademir, Mustafa; Bardakci, Tayyibe

    2013-06-01

    Quinoline derivatives have been used in several pharmaceuticals. They have vital roles in regulating the functions of DNA and cancerous cells. It's necessary to determine the structures and spectroscopic properties of quinoline derivates. In this study, the FT-IR (including mid and far regions) and FT-Raman spectra of 5-quinolinecarboxaldehyde have been investigated. Hartree-Fock (HF) and density functional B3LYP calculations have also been employed with the 6-311++G(d,p) basis set for investigating the structural and spectroscopic properties of the cis and trans conformers of 5-quinolinecarboxaldehyde. Experimental and theoretical results have been compared and the results are in good agreement with each other. Keywords: 5-quinolinecarboxaldehyde; Vibrational Spectroscopy; FT-IR spectra; FT-Raman spectra; Vibrational Modes; HF; DFT [1] V. Kucuk, A. Altun, M. Kumru, Spectrochim. Acta Part A 85(2012)92-98 [2] M. Kumru, V. Kucuk, T. Bardakci, Spectrochim. Acta Part A 90(2012)28-34 [3] M. Kumru, V. Kucuk, M. Kocademir, Spectrochim. Acta Part A, 96 (2012) 242-251 We thank the Turkish Scientific and Technical Research Council (TUBITAK) for their financial support through National Postdoctoral Research Scholarship Programme and Scientific Research Fund of Fatih University under the project number P50011001 G (1457).

  13. Friction induced rail vibrations

    NASA Astrophysics Data System (ADS)

    Kralov, Ivan; Sinapov, Petko; Nedelchev, Krasimir; Ignatov, Ignat

    2012-11-01

    A model of rail, considered as multiple supported beam, subjected on friction induced vibration is studied in this work using FEM. The model is presented as continuous system and the mass and elastic properties of a real object are taken into account. The friction forces are nonlinear functions of the relative velocity during slipping. The problem is solved using Matlab Simulink.

  14. FY 2010 Fourth Quarter Report: Evaluation of the Dependency of Drizzle Formation on Aerosol Properties

    SciTech Connect

    Lin, W; McGraw, R; Liu, Y; Wang, J; Vogelmann, A; Daum, PH

    2010-10-01

    Metric for Quarter 4: Report results of implementation of composite parameterization in single-column model (SCM) to explore the dependency of drizzle formation on aerosol properties. To better represent VOCALS conditions during a test flight, the Liu-Duam-McGraw (LDM) drizzle parameterization is implemented in the high-resolution Weather Research and Forecasting (WRF) model, as well as in the single-column Community Atmosphere Model (CAM), to explore this dependency.

  15. Vibration absorber modeling for handheld machine tool

    NASA Astrophysics Data System (ADS)

    Abdullah, Mohd Azman; Mustafa, Mohd Muhyiddin; Jamil, Jazli Firdaus; Salim, Mohd Azli; Ramli, Faiz Redza

    2015-05-01

    Handheld machine tools produce continuous vibration to the users during operation. This vibration causes harmful effects to the health of users for repeated operations in a long period of time. In this paper, a dynamic vibration absorber (DVA) is designed and modeled to reduce the vibration generated by the handheld machine tool. Several designs and models of vibration absorbers with various stiffness properties are simulated, tested and optimized in order to diminish the vibration. Ordinary differential equation is used to derive and formulate the vibration phenomena in the machine tool with and without the DVA. The final transfer function of the DVA is later analyzed using commercial available mathematical software. The DVA with optimum properties of mass and stiffness is developed and applied on the actual handheld machine tool. The performance of the DVA is experimentally tested and validated by the final result of vibration reduction.

  16. Determination of the Physical Properties of Sediments Depending on Hydrate Saturation Using a "Quick Look" Method

    NASA Astrophysics Data System (ADS)

    Strauch, B.; Schicks, J. M.; Spangenberg, E.; Seyberth, K.; Heeschen, K. U.; Priegnitz, M.

    2015-12-01

    Seismic and electromagnetic measurements are promising tools for the detection and quantification of gas hydrate occurrences in nature. The seismic wave velocity depends among others on the hydrate quantity and the quality (e.g. pore filling or cementing hydrate). For a proper interpretation of seismic data the knowledge of the dependency of physical properties as a function of hydrate saturation in a certain scenario is crucial. Within the SUGAR III project we determine such dependencies for various scenarios to support models for joint inversion of seismic and EM data e.g. for the shallow gas hydrate reservoirs in the Danube Delta. Since the formation of artificial lab samples containing pore filling hydrate from methane dissolved in water is a complex and time consuming procedure, we developed an easier alternative. Ice is very similar to hydrate in some of its physical properties. Therefore it might be used as analogous pore fill in a "quick look" experiment to determine the dependency of rock physical properties on hydrate content. We used the freezing point depression of a KCl solution to generate a dependency of ice saturation on temperature. The measured seismic wave velocity in dependence on ice saturation compares very well with data measured on a glass bead sediment sample with methane hydrate formed from methane dissolved in water. We could also observe that ice, formed from a salt solution in the pore space of sediment, behaves similar to methane hydrate as a non-cementing solid pore fill.

  17. Identification of the optically active vibrational modes in the photoluminescence of MEH-PPV films.

    PubMed

    da Silva, M A T; Dias, I F L; Duarte, J L; Laureto, E; Silvestre, I; Cury, L A; Guimarães, P S S

    2008-03-07

    The temperature dependence of the photoluminescence properties of a thin film of poly[2-methoxy-5-(2(')-ethylhexyloxy)-p-phenylene-vinylene], MEH-PPV, fabricated by spin coating, is analyzed. The evolution with temperature of the peak energy of the purely electronic transition, of the first vibronic band, of the effective conjugation length, and of the Huang-Rhys factors are discussed. The asymmetric character of the pure electronic transition peak and the contribution of the individual vibrational modes to the first vibronic band line shape are considered by a model developed by Cury et al. [J. Chem. Phys. 121, 3836 (2004)]. The temperature dependence of the Huang-Rhys factors of the main vibrational modes pertaining to the first vibronic band allows us to identify two competing vibrational modes. These results show that the electron coupling to different vibrational modes depends on temperature via reduction of thermal disorder.

  18. Structural, electronic, elastic, optical, and vibrational properties of HfXSb (X = Co, Rh, Ru) half-Heusler compounds: an ab initio study

    NASA Astrophysics Data System (ADS)

    Çoban, C.; Çiftçi, Y. Ö.; Çolakoğlu, K.

    2016-11-01

    Structural, electronic, elastic, optical, and vibrational properties of ternary half-Heusler compounds HfXSb (X = Co, Rh, Ru) were studied with means of ab initio calculations based on the density functional theory. The calculated lattice constants were in good agreement with the available data. The electronic structure and corresponding density of states (DOS) were also calculated. Indirect band gaps were observed for HfCoSb and HfRhSb. Due to some valence bands crossing the Fermi level, HfRuSb has metallic character. In addition to the electronic structure, elastic and optical properties, phonon dispersion curves and phonon DOS were calculated. A detailed comparison was made between these three half-Heusler compounds.

  19. Structural, vibrational and magnetic properties of Ni{sub 1−x}Co{sub x}Fe{sub 2}O{sub 4} ferrites

    SciTech Connect

    Nandan, Brajesh Bhatnagar, M. C.

    2015-08-28

    The ferrite with chemical formula Ni{sub 1−x}Co{sub x}Fe{sub 2}O{sub 4} (x= 0.00, 0.50, 1.00) were prepared using sol-gel method. X-ray diffraction (XRD), Raman spectroscopy and physical property measurement system (PPMS) were used to characterize the structural, vibrational and magnetic properties. XRD pattern confirmed single crystalline spinel structure of Nickel ferrite with Co substitution. Lattice parameter variation confirms the substitution of Co{sup 2+} ions at the place of Ni{sup 2+} into the nickel ferrite. Raman scattering at room temperature is used to study the redistribution of Ni and Co cations between tetrahedral (A) and octahedral (B) sites. A shift is observed in Co substitute nickel ferrite in both XRD and Raman studies. M-H hysteresis is carried out at room temperature. Saturation magnetization of the samples is increased with the Co{sup 2+} ions substitution.

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

    SciTech Connect

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

    2014-11-21

    The structural, vibrational, electronic, and dynamic properties of amorphous and liquid As{sub x}Se{sub 1-x} (0.10 properties that can be correlated to the experimental location of the Boolchand intermediate phase in these glassy networks, observed at 0.27

  1. Vibrations in a moving flexible robot arm

    NASA Technical Reports Server (NTRS)

    Wang, P. K. C.; Wei, Jin-Duo

    1987-01-01

    The vibration in a flexible robot arm modeled by a moving slender prismatic beam is considered. It is found that the extending and contracting motions have destabilizing and stabilizing effects on the vibratory motions, respectively. The vibration analysis is based on a Galerkin approximation with time-dependent basis functions. Typical numerical results are presented to illustrate the qualitative features of vibrations.

  2. Local dependence in random graph models: characterization, properties and statistical inference.

    PubMed

    Schweinberger, Michael; Handcock, Mark S

    2015-06-01

    Dependent phenomena, such as relational, spatial and temporal phenomena, tend to be characterized by local dependence in the sense that units which are close in a well-defined sense are dependent. In contrast with spatial and temporal phenomena, though, relational phenomena tend to lack a natural neighbourhood structure in the sense that it is unknown which units are close and thus dependent. Owing to the challenge of characterizing local dependence and constructing random graph models with local dependence, many conventional exponential family random graph models induce strong dependence and are not amenable to statistical inference. We take first steps to characterize local dependence in random graph models, inspired by the notion of finite neighbourhoods in spatial statistics and M-dependence in time series, and we show that local dependence endows random graph models with desirable properties which make them amenable to statistical inference. We show that random graph models with local dependence satisfy a natural domain consistency condition which every model should satisfy, but conventional exponential family random graph models do not satisfy. In addition, we establish a central limit theorem for random graph models with local dependence, which suggests that random graph models with local dependence are amenable to statistical inference. We discuss how random graph models with local dependence can be constructed by exploiting either observed or unobserved neighbourhood structure. In the absence of observed neighbourhood structure, we take a Bayesian view and express the uncertainty about the neighbourhood structure by specifying a prior on a set of suitable neighbourhood structures. We present simulation results and applications to two real world networks with 'ground truth'.

  3. Local dependence in random graph models: characterization, properties and statistical inference

    PubMed Central

    Schweinberger, Michael; Handcock, Mark S.

    2015-01-01

    Summary Dependent phenomena, such as relational, spatial and temporal phenomena, tend to be characterized by local dependence in the sense that units which are close in a well-defined sense are dependent. In contrast with spatial and temporal phenomena, though, relational phenomena tend to lack a natural neighbourhood structure in the sense that it is unknown which units are close and thus dependent. Owing to the challenge of characterizing local dependence and constructing random graph models with local dependence, many conventional exponential family random graph models induce strong dependence and are not amenable to statistical inference. We take first steps to characterize local dependence in random graph models, inspired by the notion of finite neighbourhoods in spatial statistics and M-dependence in time series, and we show that local dependence endows random graph models with desirable properties which make them amenable to statistical inference. We show that random graph models with local dependence satisfy a natural domain consistency condition which every model should satisfy, but conventional exponential family random graph models do not satisfy. In addition, we establish a central limit theorem for random graph models with local dependence, which suggests that random graph models with local dependence are amenable to statistical inference. We discuss how random graph models with local dependence can be constructed by exploiting either observed or unobserved neighbourhood structure. In the absence of observed neighbourhood structure, we take a Bayesian view and express the uncertainty about the neighbourhood structure by specifying a prior on a set of suitable neighbourhood structures. We present simulation results and applications to two real world networks with ‘ground truth’. PMID:26560142

  4. INS, DFT and temperature dependent IR investigations of dynamical properties of low temperature phase of choline chloride

    NASA Astrophysics Data System (ADS)

    Pawlukojć, A.; Hetmańczyk, Ł.

    2014-12-01

    Within the framework of the research the inelastic neutron scattering and temperature dependent infra-red spectroscopy investigations of the low temperature phase of choline chloride were performed. The infra-red spectra in wavenumber region 4000-80 cm-1 and in a temperature range 9-300 K were collected. The density functional theory calculations with the periodic boundary conditions for determination and description of the normal modes in the vibration spectra of choline chloride were applied. Bands assigned to the CH3 torsional vibration were observed at 288 and 249 cm-1. From the analysis of the temperature dependence of the full-width-at-half-maximum the activation energy for CH3 group reorientation is found to be equal to 1.6 ± 0.2 kcal/mol.

  5. Differences in time-dependent mechanical properties between extruded and molded hydrogels

    PubMed Central

    Ersumo, N; Witherel, CE; Spiller, KL

    2016-01-01

    The mechanical properties of hydrogels used in biomaterials and tissue engineering applications are critical determinants of their functionality. Despite the recent rise of additive manufacturing, and specifically extrusion-based bioprinting, as a prominent biofabrication method, comprehensive studies investigating the mechanical behavior of extruded constructs remain lacking. To address this gap in knowledge, we compared the mechanical properties and swelling properties of crosslinked gelatin-based hydrogels prepared by conventional molding techniques or by 3D bioprinting using a BioBots Beta pneumatic extruder. A preliminary characterization of the impact of bioprinting parameters on construct properties revealed that both Young's modulus and optimal extruding pressure increased with polymer content, and that printing resolution increased with both printing speed and nozzle gauge. High viability (>95%) of encapsulated NIH 3T3 fibroblasts confirmed the cytocompatibility of the construct preparation process. Interestingly, the Young's moduli of extruded and molded constructs were not different, but extruded constructs did show increases in both the rate and extent of time-dependent mechanical behavior observed in creep. Despite similar polymer densities, extruded hydrogels showed greater swelling over time compared to molded hydrogels, suggesting that differences in creep behavior derived from differences in microstructure and fluid flow. Because of the crucial roles of time-dependent mechanical properties, fluid flow, and swelling properties on tissue and cell behavior, these findings highlight the need for greater consideration of the effects of the extrusion process on hydrogel properties. PMID:27550945

  6. Vibrational spectroscopy of resveratrol

    NASA Astrophysics Data System (ADS)

    Billes, Ferenc; Mohammed-Ziegler, Ildikó; Mikosch, Hans; Tyihák, Ernő

    2007-11-01

    In this article the authors deal with the experimental and theoretical interpretation of the vibrational spectra of trans-resveratrol (3,5,4'-trihydroxy- trans-stilbene) of diverse beneficial biological activity. Infrared and Raman spectra of the compound were recorded; density functional calculations were carried out resulting in the optimized geometry and several properties of the molecule. Based on the calculated force constants, a normal coordinate analysis yielded the character of the vibrational modes and the assignment of the measured spectral bands.

  7. Vibration generators

    SciTech Connect

    Lerwill, W.E.

    1980-09-16

    Apparatus for generating vibrations in a medium, such as the ground, comprises a first member which contacts the medium, means , preferably electromagnetic, which includes two relatively movable members for generating vibrations in the apparatus and means operatively connecting the said two members to said first member such that the relatively amplitudes of the movements of said three members can be adjusted to match the impedances of the apparatus and the medium.

  8. Temperature Dependence of the Radio-Frequency Dielectric Properties of Chicken Meat

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Dielectric properties of chicken breast meat were measured with an open-ended coaxial-line probe between 200 MHz and 20 GHz at temperature ranging from -20 oC to +25 oC. At a given frequency, the temperature dependence reveals a sharp increase of the dielectric constant and dielectric loss factor a...

  9. Loading mode dependent effective properties of octet-truss lattice structures using 3D-printing

    NASA Astrophysics Data System (ADS)

    Challapalli, Adithya

    Cellular materials, often called lattice materials, are increasingly receiving attention for their ultralight structures with high specific strength, excellent impact absorption, acoustic insulation, heat dissipation media and compact heat exchangers. In alignment with emerging additive manufacturing (AM) technology, realization of the structural applications of the lattice materials appears to be becoming faster. Considering the direction dependent material properties of the products with AM, by directionally dependent printing resolution, effective moduli of lattice structures appear to be directionally dependent. In this paper, a constitutive model of a lattice structure, which is an octet-truss with a base material having an orthotropic material property considering AM is developed. In a case study, polyjet based 3D printing material having an orthotropic property with a 9% difference in the principal direction provides difference in the axial and shear moduli in the octet-truss by 2.3 and 4.6%. Experimental validation for the effective properties of a 3D printed octet-truss is done for uniaxial tension and compression test. The theoretical value based on the micro-buckling of truss member are used to estimate the failure strength. Modulus value appears a little overestimate compared with the experiment. Finite element (FE) simulations for uniaxial compression and tension of octettruss lattice materials are conducted. New effective properties for the octet-truss lattice structure are developed considering the observed behavior of the octet-truss structure under macroscopic compression and tension trough simulations.

  10. L-lysine-L-tartaric acid: New molecular complex with nonlinear optical properties. Structure, vibrational spectra and phase transitions

    SciTech Connect

    Debrus, S.; Marchewka, M.K. . E-mail: mkm@int.pan.wroc.pl; Baran, J.; Drozd, M.; Czopnik, R.; Pietraszko, A.; Ratajczak, H.

    2005-09-15

    The first X-ray diffraction and vibrational spectroscopic analysis of a novel complex between L-lysine and L-tartaric acid is reported. The structure was solved in two temperatures (320 and 260 K) showing incommensurate phase between them. Room-temperature powder infrared and Raman measurements for the L-lysine-L-tartaric acid molecular complex (1:1) were carried out. DSC measurements on powder samples indicate two phase transitions points at about 295, 300 and 293, 300 K, for heating and cooling, respectively, with noticeable temperature interval between them. Second harmonic generation efficiency d {sub eff}=0.35 d {sub eff} (KDP)

  11. Electronic and vibrational properties of yttria-stabilised zirconia from first-principles for 10-40 mol% Y2O3

    NASA Astrophysics Data System (ADS)

    Cousland, G. P.; Cui, X. Y.; Ringer, S.; Smith, A. E.; Stampfl, A. P. J.; Stampfl, C. M.

    2014-11-01

    Density-functional theory calculations are performed to investigate the electronic and vibrational density-of-states (DOS) for a series of recently predicted stable and metastable structures of yttria-stabilised zirconia (YSZ) with yttria (Y2O3) concentrations of 14, 17 and 20 mol%. Analogous quantities are also studied for the so-called δ-phase, which forms for 40 mol% yttria, as well as for model structures with ≈10.3 mol% yttria. These calculated results, together with those for the cubic, tetragonal and monoclinic phases of ZrO2, afford a comparison of structural, electronic and vibrational properties as a function of yttria concentration. With increasing yttria content, the electronic DOS exhibit a decrease in the valence band-width (of about 2.0 eV relative to the cubic phase) and a corresponding increase of the band-gap of 0.73 eV (from cubic to 40 mol% yttria containing ZrO2). Regarding the vibrational DOS (vDOS), the addition of yttria causes the peaks in the vDOS of ZrO2 to become less distinct, reflecting the more dense occupation of states due to the larger number of atoms in each primitive cell, and to the lower symmetry. The vDOS of the various YSZ structures appear qualitatively similar with contributions from O atoms spanning the whole frequency range and cation related contributions present for frequencies < 40 - 45 meV. With increasing yttria content, more Zr atoms become seven-fold coordinated as in monoclinic ZrO2, concominantly the vDOS increasingly resembles that of m-ZrO2, but with notable contributions from Y atoms, which has a main peak at about 17 meV, similar to that of Zr atoms.

  12. Radiation dose dependent change in physiochemical, mechanical and barrier properties of guar gum based films.

    PubMed

    Saurabh, Chaturbhuj K; Gupta, Sumit; Bahadur, Jitendra; Mazumder, S; Variyar, Prasad S; Sharma, Arun

    2013-11-06

    Mechanical and water vapor barrier properties of biodegradable films prepared from radiation processed guar gum were investigated. Films prepared from GG irradiated up to 500 Gy demonstrated significantly higher tensile strength as compared to non-irradiated control films. This improvement in tensile strength observed was demonstrated to be due to the ordering of polymer structures as confirmed by small angle X-ray scattering analysis. Exposure to doses higher than 500 Gy, however, resulted in a dose dependent decrease in tensile strength. A dose dependent decrease in puncture strength with no significant differences in the percent elongation was also observed at all the doses studied. Water vapor barrier properties of films improved up to 15% due to radiation processing. Radiation processing at lower doses for improving mechanical and barrier properties of guar based packaging films is demonstrated here for the first time.

  13. Evaluation of Temperature-Dependent Effective Material Properties and Performance of a Thermoelectric Module

    NASA Astrophysics Data System (ADS)

    Chien, Heng-Chieh; Chu, En-Ting; Hsieh, Huey-Lin; Huang, Jing-Yi; Wu, Sheng-Tsai; Dai, Ming-Ji; Liu, Chun-Kai; Yao, Da-Jeng

    2013-07-01

    We devised a novel method to evaluate the temperature-dependent effective properties of a thermoelectric module (TEM): Seebeck coefficient ( S m), internal electrical resistance ( R m), and thermal conductance ( K m). After calculation, the effective properties of the module are converted to the average material properties of a p- n thermoelectric pillar pair inside the module: Seebeck coefficient ( S TE), electrical resistivity ( ρ TE), and thermal conductivity ( k TE). For a commercial thermoelectric module (Altec 1091) chosen to verify the novel method, the measured S TE has a maximum value at bath temperature of 110°C; ρ TE shows a positive linear trend dependent on the bath temperature, and k TE increases slightly with increasing bath temperature. The results show the method to have satisfactory measurement performance in terms of practicability and reliability; the data for tests near 23°C agree with published values.

  14. Determination of Temperature- Dependent Mechanical Properties of Carbon Composites Under Tensile and Flexural Loading

    NASA Astrophysics Data System (ADS)

    Chripunow, Andre; Kubisch, Aline; Ruder, Matthias; Forster, Andreas; Korber, Hannes

    2014-06-01

    The presented test setup utilises a custom-built furnace realising test temperatures of up to 500°C. In order to ensure always optimal test conditions the temperature cell can be exchanged depending on the mechanical tests and specimen sizes. Cells for tensile and flexural loadings had been developed. With the latter one it is possible to perform three-point-bending tests, interlaminar-shear-strength tests as well as tests to determine the interlaminar fracture toughness. In this work the effect of fibre orientation on the mechanical properties of CFRP prepreg material under tensile and flexural loads at elevated temperatures was studied. Especially the matrix dominated layups showed a rather early decay of the mechanical properties even at temperatures quite lower than Tg. An analytical model has been used to describe the temperature-dependent properties. The model shows good agreement concerning the strength whereas the proper prediction of the moduli was only possible for the matrix dominated layups.

  15. Deviating from the nanorod shape: Shape-dependent plasmonic properties of silver nanorice and nanocarrot structures

    NASA Astrophysics Data System (ADS)

    Liang, Hong-Yan; Wei, Hong; Xu, Hong-Xing

    2016-04-01

    Noble metallic nanostructures exhibit special optical properties resulting from excitation of surface plasmons. Among the various metallic nanostructures, nanorods have attracted particular attention because of their unique and intriguing shape-dependent plasmonic properties. Nanorods can support transverse and longitudinal plasmon modes, the latter ones depending strongly on the aspect ratio of the nanorod. These modes can be routinely tuned from the visible to the near-infrared spectral regions. Although nanorods have been investigated extensively, there are few studies devoted to nanostructures deviating from the nanorod shape. This review provides an overview of recent progress in the development of two kinds of novel quasi-one-dimensional silver nanostructures, nanorice and nanocarrot, including their syntheses, crystalline characterizations, plasmonic property analyses, and performance in plasmonic sensing applications.

  16. Monte Carlo method for photon heating using temperature-dependent optical properties.

    PubMed

    Slade, Adam Broadbent; Aguilar, Guillermo

    2015-02-01

    The Monte Carlo method for photon transport is often used to predict the volumetric heating that an optical source will induce inside a tissue or material. This method relies on constant (with respect to temperature) optical properties, specifically the coefficients of scattering and absorption. In reality, optical coefficients are typically temperature-dependent, leading to error in simulation results. The purpose of this study is to develop a method that can incorporate variable properties and accurately simulate systems where the temperature will greatly vary, such as in the case of laser-thawing of frozen tissues. A numerical simulation was developed that utilizes the Monte Carlo method for photon transport to simulate the thermal response of a system that allows temperature-dependent optical and thermal properties. This was done by combining traditional Monte Carlo photon transport with a heat transfer simulation to provide a feedback loop that selects local properties based on current temperatures, for each moment in time. Additionally, photon steps are segmented to accurately obtain path lengths within a homogenous (but not isothermal) material. Validation of the simulation was done using comparisons to established Monte Carlo simulations using constant properties, and a comparison to the Beer-Lambert law for temperature-variable properties. The simulation is able to accurately predict the thermal response of a system whose properties can vary with temperature. The difference in results between variable-property and constant property methods for the representative system of laser-heated silicon can become larger than 100K. This simulation will return more accurate results of optical irradiation absorption in a material which undergoes a large change in temperature. This increased accuracy in simulated results leads to better thermal predictions in living tissues and can provide enhanced planning and improved experimental and procedural outcomes.

  17. Thickness Dependent Properties of Relaxor-PbTiO(3) Ferroelectrics for Ultrasonic Transducers.

    PubMed

    Lee, Hyeong Jae; Zhang, Shujun; Luo, Jun; Li, Fei; Shrout, Thomas R

    2010-09-23

    The electrical properties of Pb(Mg(1/3)Nb(2/3))O(3)-PbTiO(3) (PMN-PT) based polycrystalline ceramics and single crystals were investigated as a function of scale ranging from 500 microns to 30 microns. Fine-grained PMN-PT ceramics exhibited comparable dielectric and piezoelectric properties to their coarse-grained counterpart in the low frequency range (<10 MHz), but offered greater mechanical strength and improved property stability with decreasing thickness, corresponding to higher operating frequencies (>40 MHz). For PMN-PT single crystals, however, the dielectric and electromechanical properties degraded with decreasing thickness, while ternary Pb(In(1/2)Nb(1/2))O(3)-Pb(Mg(1/3)Nb(2/3))O(3)-PbTiO(3) (PIN-PMN-PT) exhibited minimal size dependent behavior. The origin of property degradation of PMN-PT crystals was further studied by investigating the dielectric permittivity at high temperatures, and domain observations using optical polarized light microscopy. The results demonstrated that the thickness dependent properties of relaxor-PT ferroelectrics are closely related to the domain size with respect to the associated macroscopic scale of the samples.

  18. Effect of dependent scattering on the optical properties of Intralipid tissue phantoms.

    PubMed

    Di Ninni, Paola; Martelli, Fabrizio; Zaccanti, Giovanni

    2011-08-01

    The calibration of optical tissue-simulating phantoms remains an open question in spite of the many techniques proposed for accurate measurements of optical properties. As a consequence, a reference phantom with well known optical properties is still missing. As a first step towards a reference phantom we have recently proposed to use dilutions of Intralipid 20%. In this paper we discuss a matter that is commonly ignored when dilutions are prepared, i.e., the possibility of deviations from the simple linear relationships between the optical properties of the dilution and the Intralipid concentration due to the effects of dependent scattering. The results of an experimental investigation showed that dependent scattering does not affect absorption. As for the reduced scattering coefficient the effect can be described adding a term proportional to the square of the concentration. However, for concentrations of interest for tissue optics deviations from linearity remain within about 2%. The experimental investigation also showed that the microphysical properties of Intralipid are not affected by dilution. These results show the possibility to easily obtain a liquid diffusive phantom whose optical properties are known with error smaller than about 1%. Due to the intrinsic limitations of the different techniques proposed for measuring the optical properties it seems difficult to obtain a similar accuracy for solid phantoms.

  19. The statistical properties of stars and their dependence on metallicity: the effects of opacity

    NASA Astrophysics Data System (ADS)

    Bate, Matthew R.

    2014-07-01

    We report the statistical properties of stars and brown dwarfs obtained from four radiation hydrodynamical simulations of star cluster formation that resolve masses down to the opacity limit for fragmentation. The calculations are identical except for their dust and gas opacities. Assuming dust opacity is proportional to metallicity, the calculations span a range of metallicities from 1/100 to 3 times solar, although we emphasize that changing the metallicity has other thermodynamic effects that the calculations do not capture (e.g. on the thermal coupling between gas and dust). All four calculations produce stellar populations whose statistical properties are difficult to distinguish from observed stellar systems, and we find no significant dependence of stellar properties on opacity. The mass functions and properties of multiple stellar systems are consistent with each other. However, we find that protostellar mergers are more common with lower opacities. Combining the results from the three calculations with the highest opacities, we obtain a stellar population consisting of more than 500 stars and brown dwarfs. Many of the statistical properties of this population are in good agreement with those observed in our Galaxy, implying that gravity, hydrodynamics, and radiative feedback may be the primary ingredients for determining the statistical properties of low-mass stars. However, we do find indications that the calculations may be slightly too dissipative. Although further calculations will be required to understand all of the effects of metallicity on stellar properties, we conclude that stellar properties are surprisingly resilient to variations of the dust and gas opacities.

  20. Electronic and vibrational properties of stable isomers of (SiO)n((0,±)) (n = 2-7) clusters.

    PubMed

    Du, Hong-Bo; Huang, Shu-Ping; De Sarkar, Abir; Fan, Wen-Jie; Jia, Yu; Zhang, Rui-Qin

    2014-10-02

    First-principles calculations based on density functional theory have been performed to explore the stable configurations, electronic structures, and vibrational spectra of neutral and charged silicon monoxide clusters (SiO)n((0,±)) (n = 2-7), which could be used as precursors in the synthesis of silicon nanowires. Our theoretical calculations provide new results on characteristic electron affinity, ionization potential, and vibrational spectroscopy, guiding future experiments in the synthesis of high-quality silicon nanowires. Specifically, as the number of SiO units n increases, IR spectra of (SiO)n(±) and Raman spectra of (SiO)n(-) show an evident blue shift, and Raman spectra of (SiO)n demonstrate a red shift. Moreover, most of the neutral silicon monoxide clusters have strong IR intensities and weak Raman activities, while most of the anionic counterparts have relatively weak IR intensities and strong Raman activities. Some other energetically competitive isomers of some (SiO)n((0,±)) species were also studied for comparison.