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Sample records for dependent vibrational properties

  1. Concentration dependence of vibrational properties of bioprotectant/water mixtures by inelastic neutron scattering.

    PubMed

    Magazù, S; Migliardo, F; Ramirez-Cuesta, A J

    2007-02-22

    Neutron scattering has been demonstrated to be a powerful tool for characterizing the structure and dynamics of biological molecules and for investigating the physical and chemical mechanisms of biophysical processes. The aim of the present work is to investigate by inelastic neutron scattering (INS) the vibrational behaviour of a class of bioprotectant systems, such as homologous disaccharides, trehalose, maltose and sucrose, in water mixtures. INS measurements have been performed on trehalose/H2O, maltose/H2O and sucrose/H2O mixtures at very low temperature as a function of concentration by using the thermal original spectrometer with cylindrical analyzers (TOSCA) spectrometer at the ISIS Facility (DRAL, UK). The findings allow the analyses of the vibrational features of the INS spectra in order to study the effect of disaccharides on the H2O hydrogen-bonded tetrahedral network. The obtained neutron scattering findings point out that disaccharides, and in particular trehalose, have a destructuring effect on the water tetrahedral network, as emphasized by the analysis of the librational modes region from 50 to 130 meV energy transfer. On the other hand, the analysis of the bending modes region (130-225 meV) shows a locally ordered structure in the disaccharide/H2O mixtures.Finally, the observed experimental evidences are linked to the different bioprotective effectiveness of disaccharides as a function of concentration.

  2. Interlayer electronic hybridization leads to exceptional thickness-dependent vibrational properties in few-layer black phosphorus.

    PubMed

    Hu, Zhi-Xin; Kong, Xianghua; Qiao, Jingsi; Normand, Bruce; Ji, Wei

    2016-02-01

    Stacking two-dimensional (2D) materials into multi-layers or heterostructures, known as van der Waals (vdW) epitaxy, is an essential degree of freedom for tuning their properties on demand. Few-layer black phosphorus (FLBP), a material with high potential for nano- and optoelectronics applications, appears to have interlayer couplings much stronger than graphene and other 2D systems. Indeed, these couplings call into question whether the stacking of FLBP can be governed only by vdW interactions, which is of crucial importance for epitaxy and property refinement. Here, we perform a theoretical investigation of the vibrational properties of FLBP, which reflect directly its interlayer coupling, by discussing six Raman-observable phonons, including three optical, one breathing and two shear modes. With increasing sample thickness, we find anomalous redshifts of the frequencies for each optical mode but a blueshift for the armchair shear mode. Our calculations also show splitting of the phonon branches, due to anomalous surface phenomena, and strong phonon-phonon coupling. By computing uniaxial stress effects, inter-atomic force constants and electron densities, we provide a compelling demonstration that these properties are the consequence of strong and highly directional interlayer interactions arising from the electronic hybridization of the lone electron-pairs of FLBP, rather than from vdW interactions. This exceptional interlayer coupling mechanism controls the stacking stability of BP layers and thus opens a new avenue beyond vdW epitaxy for understanding the design of 2D heterostructures.

  3. Interlayer electronic hybridization leads to exceptional thickness-dependent vibrational properties in few-layer black phosphorus

    NASA Astrophysics Data System (ADS)

    Hu, Zhi-Xin; Kong, Xianghua; Qiao, Jingsi; Normand, Bruce; Ji, Wei

    2016-01-01

    Stacking two-dimensional (2D) materials into multi-layers or heterostructures, known as van der Waals (vdW) epitaxy, is an essential degree of freedom for tuning their properties on demand. Few-layer black phosphorus (FLBP), a material with high potential for nano- and optoelectronics applications, appears to have interlayer couplings much stronger than graphene and other 2D systems. Indeed, these couplings call into question whether the stacking of FLBP can be governed only by vdW interactions, which is of crucial importance for epitaxy and property refinement. Here, we perform a theoretical investigation of the vibrational properties of FLBP, which reflect directly its interlayer coupling, by discussing six Raman-observable phonons, including three optical, one breathing and two shear modes. With increasing sample thickness, we find anomalous redshifts of the frequencies for each optical mode but a blueshift for the armchair shear mode. Our calculations also show splitting of the phonon branches, due to anomalous surface phenomena, and strong phonon-phonon coupling. By computing uniaxial stress effects, inter-atomic force constants and electron densities, we provide a compelling demonstration that these properties are the consequence of strong and highly directional interlayer interactions arising from the electronic hybridization of the lone electron-pairs of FLBP, rather than from vdW interactions. This exceptional interlayer coupling mechanism controls the stacking stability of BP layers and thus opens a new avenue beyond vdW epitaxy for understanding the design of 2D heterostructures.Stacking two-dimensional (2D) materials into multi-layers or heterostructures, known as van der Waals (vdW) epitaxy, is an essential degree of freedom for tuning their properties on demand. Few-layer black phosphorus (FLBP), a material with high potential for nano- and optoelectronics applications, appears to have interlayer couplings much stronger than graphene and other 2D

  4. 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.

  5. 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.

  6. 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.

  7. 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.

  8. Effects of anharmonic vibrations on molecular properties

    NASA Astrophysics Data System (ADS)

    Lounila, J.; Wasser, R.; Diehl, P.

    In consequence of recent advances made mainly in ab initio methods, relatively accurate anharmonic force fields are beginning to be available for an increasing number of molecules. This makes the calculation of anharmonic vibrational averaging effects on various molecular properties practical. In the present paper this calculation is discussed in detail, pointing out the simplifications which result when the effects of anharmonicity are specified by the conversion between the equilibrium and average geometries of the molecule. The different contributions to the vibrational averages of the internal coordinates of the molecules HCN, C2H2, CH4, C6H6 and NH3 are reported, considering their sensitivity to the details of the force fields used in the calculation. By combining the results with the experimental structures of these molecules their equilibrium or average geometries are derived.

  9. Temperature dependent vibration analysis of functionally graded rectangular plates

    NASA Astrophysics Data System (ADS)

    Kim, Young-Wann

    2005-06-01

    A theoretical method is developed to investigate vibration characteristics of initially stressed functionally graded rectangular plates made up of metal and ceramic in thermal environment. The temperature is assumed to be constant in the plane of the plate and to vary in the thickness direction only. Two types of thermal condition are considered. The first type is that one value of the temperature is imposed on the upper surface and the other (or same) value on the lower surface. The second is that the heat flows from the upper surface to the lower one held at a prescribed temperature. Material properties are assumed to be temperature dependent, and vary continuously through the thickness according to a power law distribution in terms of the volume fraction of the constituents. The third-order shear deformation plate theory to account for rotary inertia and transverse shear strains is adopted to formulate the theoretical model. The Rayleigh-Ritz procedure is applied to obtain the frequency equation. The analysis is based on an expansion of the displacements in the double Fourier series that satisfy the boundary conditions. The effect of material compositions, plate geometry, and temperature fields on the vibration characteristics is examined. The present theoretical results are verified by comparing with those in literature.

  10. 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.

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

    NASA Astrophysics Data System (ADS)

    Sawaya, Shintaro; Arie, Takayuki; Akita, Seiji

    2011-04-01

    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 sp2 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.

  12. Vibrationally and rotationally nonadiabatic calculations on H3+ using coordinate-dependent vibrational and rotational masses

    NASA Astrophysics Data System (ADS)

    Diniz, Leonardo G.; Mohallem, José Rachid; Alijah, Alexander; Pavanello, Michele; Adamowicz, Ludwik; Polyansky, Oleg L.; Tennyson, Jonathan

    2013-09-01

    Using the core-mass approach, we have generated a vibrational-mass surface for the triatomic H3+. The coordinate-dependent masses account for the off-resonance nonadiabatic coupling and permit a very accurate determination of the rovibrational states using a single potential energy surface. The new, high-precision measurements of 12 rovibrational transitions in the ν2 bending fundamental of H3+ by Wu [Phys. Rev. A1050-294710.1103/PhysRevA.88.032507 88, 032507 (2013)] are used to scale this surface empirically and to derive state-dependent vibrational and rotational masses that reproduce the experimental transition energies to 10-3cm-1. Rotational term values for J≤10 are presented for the two lowest vibrational states and equivalent transitions in D3+ considered.

  13. Vibrational Corrections to Molecular Properties: Second-Order Vibrational Perturbation Theory VS Variational Computations

    NASA Astrophysics Data System (ADS)

    Harding, Michael E.; Vázquez, Juana; Stanton, John F.; Diezemann, Gregor; Gauss, Jürgen

    2011-06-01

    For a small set of linear and non-linear molecules, a detailed comparison of two different procedures for predicting vibrationally averaged molecular properties, i.e., second-order vibrational perturbation theory (VPT2) and a variational approach, is carried out. Results for vibrational corrections to dipole and quadrupole moments, nuclear quadrupole moments, static electric-dipole polarizabilities, NMR chemical shielding tensors, nuclear spin-rotation tensors, magnetizabilities, and rotational g-tensors are reported.

  14. Temperature dependent vibrational modes of glycosidic bond in disaccharide sugars.

    PubMed

    Seo, Jeong-Ah; Kwon, Hyun-Joung; Kim, Hyung Kook; Hwang, Yoon-Hwae

    2008-03-17

    We studied the temperature dependent vibrational modes of the glycosidic bond in trehalose, sucrose, and maltose at wavenumbers ranging from 1000 to 1200 cm(-1). We found that the slope of temperature dependent Raman shifts of the glycosidic bond in trehalose and sucrose changed at temperatures around 120 degrees C, indicating a bond length or a bond angle (dihedral and torsional angles) change. However, we did not observe any slope change in maltose because the melting temperature of maltose is very close to 120 degrees C. We also found, at temperatures below 120 degrees C, that Raman shifts of the vibrational modes of the glycosidic bond in trehalose showed the strongest temperature dependence among the three disaccharides.

  15. 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. PMID:16852503

  16. Vibrational spectroscopic properties of hydrogen bonded acetonitrile studied by DFT.

    PubMed

    Alía, Jose M; Edwards, Howell G M

    2005-09-01

    Vibrational properties (band position, Infrared and Raman intensities) of the acetonitrile C[triple bond]N stretching mode were studied in 27 gas-phase medium intensity (length range: = 1.71-2.05 angstroms; -deltaE range = 13-48 kJ/mol) hydrogen-bonded 1:1 complexes of CH3CN with organic and inorganic acids using density functional theory (DFT) calculations [B3LYP-6-31++G(2d,2p)]. Furthermore, general characteristics of the hydrogen bonds and vibrational changes in the OH stretching band of the acids were also considered. Experimentally observed blue-shifts of the C[triple bond]N stretching band promoted by the hydrogen bonding, which shortens the triple bond length, are very well reproduced and quantitatively depend on the hydrogen bond length. Both predicted enhancement of the infrared and Raman nu(C[triple bond]N) band intensities are in good agreement with the experimental results. Infrared band intensity increase is a direct function of the hydrogen bond energy. However, the predicted increase in the Raman band intensity increase is a more complex function, depending simultaneously on the characteristics of both the hydrogen bond (C[triple bond]N bond length) and the H-donating acid polarizability. Accounting for these two parameters, the calculated nu(C[triple bond]N) Raman intensities of the complexes are explained with a mean error of +/- 2.4%.

  17. 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.

  18. Vibrational State Dependent Large Amplitude Tunneling Dynamics in Malonaldehyde

    NASA Astrophysics Data System (ADS)

    Buckingham, Grant; Nesbitt, David J.

    2011-06-01

    The quantum dynamics of intramolecular proton transfer in malonaldehyde has represented a major challenge for first principles theoretical calculation, in large measure due to the highly concerted motion of all 9 nuclei throughout the tunneling event. This talk describes efforts to predict quantum state dependent tunneling rates from high level ab initio calculations, exploiting the large amplitude motion (LAM) Hamiltonian methods of Hougen, Bunker and Johns.A An effective adiabatic potential surface for the tunneling path is constructed from CCSD(T)/AVnZ-F12 calculations using explicitly correlated basis set methods and extrapolated to the complete basis set (CBS) limit. This potential is adiabatically corrected by zero point excitation in the remaining 3N-7 = 20 vibrational modes, with the multidimensional tunneling dependence of the effective mass explicitly taken into AccountB and numerically solved with Numerov methods. Of special importance, this method permits calculation of mode dependent tunneling splittings as a function of vibrational quantum state, which offers interesting prospects for comparison with recent FTIR slit jet cooled data of Suhm and coworkers.C A J. T. Hougen, P. R. Bunker and J. W. C. Johns, J. Mol. Spectrosc. 34, 136 (1970). B D. J. Rush and K. B. Wiberg, J. Phys. Chem. A 101, 3143 (1997). C N. O. B. Luttschwager, T. N. Wassermann, S. Coussan and M. A. Suhm, Phys. Chem. Chem. Phys., DOI: 10.1039/c002345k (2010)

  19. Vibrational and Thermal Properties of β-HMX and TATB from Dispersion Corrected Density Functional Theory

    NASA Astrophysics Data System (ADS)

    Landerville, Aaron; Oleynik, Ivan

    2015-06-01

    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 optimized unit cells along the hydrostatic equation of state are followed by frozen-phonon calculations of their respective vibration spectra. These are then used under the quasi-harmonic approximation to obtain zero-point and thermal free energy contributions to the pressure, resulting in PVT equations of state for each material that is in excellent agreement with experiment. Further, heat capacities, thermal expansion coefficients, and Gruneissen parameters as functions of temperature are calculated and compared with experiment. The vibrational properties, including phonon densities of states and pressure dependencies of individual modes, are also analyzed and compared with experiment.

  20. 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.

  1. 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.

  2. 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.

  3. Identification of dynamic properties from ambient vibration measurements

    SciTech Connect

    Farrar, C.R.; James, G.H. III

    1995-09-01

    To better understand the dynamic behavior of structures under normal dynamic loads as well as extreme loads such as those caused by seismic events or high winds, it is desirable to measure the dynamic properties (resonant frequencies, mode shapes and modal damping) of these structures. The cross-correlation function between two response measurements made on an ambiently excited structure is shown to have the same form as the system`s impulse response function. Therefore, standard time-domain curve-fitting procedures such as the complex exponential method, which are typically applied to impulse response functions, can now be applied to the cross-correlation functions to estimate the resonant frequencies and modal damping of the structure. A direct comparison of resonant frequencies identified by curve-fitting the cross-correlation functions, using traffic excitation as the ambient vibration source, and modal properties identified by standard forced vibration testing of a highway bridge, after traffic was removed, showed a maximum discrepancy of 3.63%. Similar comparisons for the average modal damping values identified by the two methods showed a 9.82% difference. This experimental verification implies that the proposed method of analyzing ambient vibration data has the potential to accurately assess the dynamic properties of large structures subjected to seismic excitations and small structures that are tested on a shake table.

  4. Optical properties of a vibrationally modulated solid state Mott insulator.

    PubMed

    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.

  5. Vibration analysis of hard-coated composite beam considering the strain dependent characteristic of coating material

    NASA Astrophysics Data System (ADS)

    Sun, W.; Liu, Y.

    2016-08-01

    The strain dependent characteristics of hard coatings make the vibration analysis of hard-coated composite structure become a challenging task. In this study, the modeling and the analysis method of a hard-coated composite beam was developed considering the strain dependent characteristics of coating material. Firstly, based on analyzing the properties of hard-coating material, a high order polynomial was adopted to characterize the strain dependent characteristics of coating materials. Then, the analytical model of a hard-coated composite beam was created by the energy method. Next, using the numerical method to solve the vibration response and the resonance frequencies of the composite beam, a specific calculation flow was also proposed. Finally, a cantilever beam coated with MgO + Al2O3 hard coating was chosen as the study case; under different excitation levels, the resonance region responses and the resonance frequencies of the composite beam were calculated using the proposed method. The calculation results were compared with the experiment and the linear calculation, and the correctness of the created model was verified. The study shows that compared with the general linear calculation, the proposed method can still maintain an acceptable precision when the excitation level is larger.

  6. Dependence of the N2 vibrational potential on density

    NASA Astrophysics Data System (ADS)

    Engelke, Ray

    1988-02-01

    Recently, part of the vibrational spectrum of the ground electronic (X 1∑+g) state of condensed phase N2, shocked to high density, has been measured by Schmidt, Moore, and Shaw. Densities (ρ) of nearly three times the ambient liquid value were obtained in the shock wave experiments. Due to the high temperatures achieved behind the shock waves, up to six vibrational levels of N2 were observed. These vibrational spectra show clear frequency shifts from their ambient condition values. Here, these experimental spectra are used to infer changes in the vibrational potential of N2 due to the high density environment. The vibrational portion of the Rydberg-Klein-Rees (RKR) method is used to do this. We find that, in the range of densities studied, the energies [E(n;ρ)] of the first five vibrational transitions of N2 can be accurately represented by E(n;ρ)=ωe(ρ)(n+ 1/2 )-ωexe(n+ 1/2 )2, where ωe(ρ)=ω0e+A[1-(ρ0/ρ)1/3] and ωexe is a constant which is independent of the thermodynamic state of the environment; here, ω0e and A are fitting constants and ρ0 and ρ are the ambient (liquid) and shocked densities of N2. Given E(n;ρ), one can obtain the classical turning point difference, r12, of the N2 potential as a function of n and ρ by using the RKR procedure. It is found that at the highest shock density observed (2.13 g/cm3), the relative change in r12 from the ambient condition values is about -1% for the first six vibrational levels.

  7. Simulations of the temperature dependence of amide I vibration.

    PubMed

    Kaminský, Jakub; Bouř, Petr; Kubelka, Jan

    2011-01-13

    For spectroscopic studies of peptide and protein thermal denaturation it is important to single out the contribution of the solvent to the spectral changes from those originated in the molecular structure. To obtain insights into the origin and size of the temperature solvent effects on the amide I spectra, combined molecular dynamics and density functional simulations were performed with the model N-methylacetamide molecule (NMA). The computations well reproduced frequency and intensity changes previously observed in aqueous NMA solutions. An empirical correction of vacuum frequencies in single NMA molecule based on the electrostatic potential of the water molecules provided superior results to a direct density functional average obtained for a limited number of solute-solvent clusters. The results thus confirm that the all-atom quantum and molecular mechanics approach captures the overall influence of the temperature dependent solvent properties on the amide I spectra and can improve the accuracy and reliability of molecular structural studies.

  8. Vibrational, mechanical, and thermal properties of III-V semiconductors

    NASA Astrophysics Data System (ADS)

    Dow, John D.

    1989-02-01

    Theories of the mechanical, vibrational, and electronic properties of 3 to 5 semiconductors were developed and applied to: (1) help determine the feasibility of InN-based visible and ultraviolet lasers and light detectors, (2) develop a theory of phonons in semiconductor alloys, (3) understand surface reconstruction of semiconductors, (4) predict the effects of atomic correlations on the light-scattering (Raman) properties of semiconductive alloys, (5) develop a new first principles pseudo-function implementation of local-density theory, (6) study the oxidation of GaAs, (7) develop a theory of scanning tunneling microscope images, and (8) understand the electronic and optical properties of highly strained artificial semiconductors and small semiconductor particles.

  9. Intermediate State Dependence of Intramolecular Vibrations in Photoactive Yellow Protein

    NASA Astrophysics Data System (ADS)

    Deng, Yanting; Xu, Mengyang; Niessen, Katherine; Schmidt, Marius; Markelz, Andrea

    Photoactive proteins provide a testbed for the role of long-range collective motions in protein function. Long-range intramolecular vibrations of the protein scaffold may provide efficient energy relaxation, enhancement of chromophore vibrations that promote structural transitions and assistance in electron energy transfer. Photoactive yellow protein (PYP) is a cytoplasmic photocycling protein associated with the negative phototactic response to blue light in halohodospira halophile. We measure the intramolecular vibrations of PYP using crystal anisotropy terahertz microscopy (CATM) as a function of photoexcitation. Room temperature CATM measurements are performed in the dark and with continuous illumination at 488 nm, which is found to result in an approximately 20% steady photoexcited state (pB). We find a decrease in anisotropic absorption in frequency range 20-60 cm-1 with photoexcitation. This result may be due to an increase in sample disorder associated with the structural change in pB state. We compare the measured and calculated spectra using molecular dynamics and normal mode/quasiharmonic analysis to identify the nature of the motions giving rise to the resonant absorption bands.

  10. Structural, elastic and vibrational properties of nanocrystalline lutetium gallium garnet under high pressure.

    PubMed

    Monteseguro, V; Rodríguez-Hernández, P; Ortiz, H M; Venkatramu, V; Manjón, F J; Jayasankar, C K; Lavín, V; Muñoz, A

    2015-04-14

    An ab initio study of the structural, elastic and vibrational properties of the lutetium gallium garnet (Lu3Ga5O12) under pressure has been performed in the framework of the density functional theory, up to 95 GPa. Pressure dependence of the elastic constants and the mechanical stability are analyzed, showing that the garnet structure is mechanically unstable above 87 GPa. Lattice-dynamics calculations in bulk at different pressures have been performed and compared with Raman scattering measurements of the nanocrystalline Tm(3+)-doped Lu3Ga5O12 up to 60 GPa. The theoretical frequencies and pressure coefficients of the Raman active modes for bulk Lu3Ga5O12 are in good agreement with the experimental data measured for the nano-crystals. The contributions of the different atoms to the vibrational modes have been analyzed based on the calculated total and partial phonon density of states. The vibrational modes have been discussed in relation to the internal and external modes of the GaO4 tetrahedron and the GaO6 octahedron. The calculated infrared modes and their pressure dependence are also reported. Our results show that with this nano-garnet size the sample has essentially bulk properties.

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. Molecular structure, vibrational, electronic and thermal properties of 4-vinylcyclohexene by quantum chemical calculations.

    PubMed

    Nagabalasubramanian, P B; Periandy, S; Karabacak, Mehmet; Govindarajan, M

    2015-06-15

    The solid phase FT-IR and FT-Raman spectra of 4-vinylcyclohexene (abbreviated as 4-VCH) have been recorded in the region 4000-100cm(-1). The optimized molecular geometry and vibrational frequencies of the fundamental modes of 4-VCH have been precisely assigned and analyzed with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method at 6-311++G(d,p) level basis set. The theoretical frequencies were properly scaled and compared with experimentally obtained FT-IR and FT-Raman spectra. Also, the effect due the substitution of vinyl group on the ring vibrational frequencies was analyzed and a detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated total energy distribution (TED). The time dependent DFT (TD-DFT) method was employed to predict its electronic properties, such as electronic transitions by UV-Visible analysis, HOMO and LUMO energies, molecular electrostatic potential (MEP) and various global reactivity and selectivity descriptors (chemical hardness, chemical potential, softness, electrophilicity index). Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Atomic charges obtained by Mulliken population analysis and NBO analysis are compared. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures are also calculated.

  16. Using bond-length-dependent transferable force constants to predict vibrational entropies in Au-Cu, Au-Pd, and Cu-Pd alloys

    NASA Astrophysics Data System (ADS)

    Wu, Eric J.; Ceder, Gerbrand; van de Walle, Axel

    2003-04-01

    A model is tested to rapidly evaluate the vibrational properties of alloys with site disorder. It is shown that length-dependent transferable force constants exist and can be used to accurately predict the vibrational entropy of substitutionally ordered and disordered structures in Au-Cu, Au-Pd, and Cu-Pd. For each relevant force constant, a length-dependent function is determined and fitted to force constants obtained from first-principles pseudopotential calculations. We show that these transferable force constants can accurately predict vibrational entropies of L12-ordered and disordered phases in Cu3Au, Au3Pd, Pd3Au, Cu3Pd, and Pd3Au. In addition, we calculate the vibrational entropy difference between L12-ordered and disordered phases of Au3Cu and Cu3Pt.

  17. Structural, Electronic and Vibrational Properties of Nax Si 136(0 < x < 24) Clathrates

    NASA Astrophysics Data System (ADS)

    Higgins, Craig; Nenghabi, Emmanuel; Myles, Charles; Biswas, Koushik; Beekman, Matt; Nolas, George

    2011-03-01

    CRAIG HIGGINS, EMMANUEL NENGHA BI† , CHARLES W. MYLES, Texas Tech U.; KOUSHIK BISWAS, Oak Ridge National Lab; MATT BEEKMAN, U. of Oregon; GEORGE S. NOLAS, U. of South Florida - Na x Si 136 is a Type II clathrate with important thermoelectric properties. It's face-centered cubic lattice contains polyhedral ``cages'' of silicon atoms with Na atom ``guests'' in the cages. This material is very interesting because powder X-ray diffraction experiments 1 for differing Na content x have shown that, for increasing x in the range 0 dependences of the structural, electronic and vibrational properties of NaxSi136 . Results are presented for the x dependences of the lattice constant, electronic bands, and vibrational modes. Our results for the x dependence of the lattice constant are in agreement with our X-ray data 1 . † Deceased. 1 M. Beekman, E.N. Nenghabi, K. Biswas, C.W. Myles, M. Baitinger, Y. Grin, G.S. Nolas, Inorg. Chem. 49, 5338--5340 (2010).

  18. 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

  19. Diffusion and Vibrational Properties of Critically Disordered Systems.

    NASA Astrophysics Data System (ADS)

    Mukherjee, Sonali

    1995-01-01

    In this work we have studied diffusion in critically disordered system modeled by a fractal in the framework of Markov chain analysis. Within this framework the time evolution of the diffusing particle is governed by the transition probability matrix whose spectral analysis in turn leads to the the critical exponents which describe the power-law behavior of the mean-square displacement, velocity autocorrelation function, etc. of the particle diffusing in the fractal. The power-law behavior of the quantities characterizing the diffusing particle is the result of the translation of the spatial correlation of the sites of the underlying fractal substrate into temporal correlation in the trajectory of the diffusing particle. The precise extraction of the exponents demanded incorporation of numerical algorithms like Arnoldi-Saad and computational techniques like making the code compatible for parallel computations in the Markov chain analysis technique. In particular we were successful in obtaining very precise values of the walk exponent d_ w which describes the power-law behavior of the mean-square displacement of the diffusing particle and the spectral exponent d_ s which describes the number of distinct sites visited by the diffusing particle for the percolation cluster. Also the change of exponents was discernible with the change of the universality class when the site occupation probability for the percolation cluster p is increased beyond p_ c transforming the underlying substrate from a fractal to a non-fractal medium. Furthermore the increased accuracy of the exponents obtained from this method made it possible to question the validity of scaling relation between the dynamical exponents d_ w and d_ s and the static exponent d_ f given by d_ s=2d_ f/d_ w in loopless fractal structures. The outcome proved that the validity of the scaling relation is highly dependent on the intricate structure of the fractal rather than on the presence or absence of the loops

  20. Size-dependent bending and vibration behaviors of piezoelectric circular nanoplates

    NASA Astrophysics Data System (ADS)

    Yan, Zhi

    2016-03-01

    The size-dependent bending and vibration behaviors of a clamped piezoelectric circular nanoplate are investigated by using a modified Kirchhoff plate model. The flexoelectricity, the surface effect and the non-local elastic effect are taken into account in the modified model by decomposing the electric Gibbs free energy into the bulk and surface parts and including the strain gradient and the electric field gradient terms into the bulk energy density function. Different from the results predicted by the classical plate model, the proposed model predicts size-dependent behaviors of the piezoelectric thin plate with nanoscale thickness. Comparisons among the models considering the flexoelectricity, the surface effect and the non-local elastic effect individually, the current model and the classical model are also given in this study. Simulation results indicate that the electromechanical coupling properties, the transverse displacements and the resonant frequencies of the plate are significantly influenced by each individual effect as well as their combined effects. It is also indicated that such effects are affected by the external applied electric potential and the plate geometries. Neglecting any individual effect may induce inaccurate characterization of the electromechanical coupling of the piezoelectric nanoplate. Therefore, the current plate model is expected to provide more accurate predictions of the electromechanical coupling and the mechanical behaviors of piezoelectric circular nanoplate-based devices in the nanoelectromechanical systems.

  1. 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.

  2. 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.

  3. Viscoelastic nanoscale properties of cuticle contribute to the high-pass properties of spider vibration receptor (Cupiennius salei Keys).

    PubMed

    McConney, Michael E; Schaber, Clemens F; Julian, Michael D; Barth, Friedrich G; Tsukruk, Vladimir V

    2007-12-22

    Atomic force microscopy (AFM) and surface force spectroscopy were applied in live spiders to their joint pad material located distal of the metatarsal lyriform organs, which are highly sensitive vibration sensors. The surface topography of the material is sufficiently smooth to probe the local nanomechanical properties with nanometre elastic deflections. Nanoscale loads were applied in the proximad direction on the distal joint region simulating the natural stimulus situation. The force curves obtained indicate the presence of a soft, liquid-like epicuticular layer (20-40 nm thick) above the pad material, which has much higher stiffness. The Young modulus of the pad material is close to 15 MPa at low frequencies, but increases rapidly with increasing frequencies approximately above 30 Hz to approximately 70 MPa at 112 Hz. The adhesive forces drop sharply by about 40% in the same frequency range. The strong frequency dependence of the elastic modulus indicates the viscoelastic nature of the pad material, its glass transition temperature being close to room temperature (25 +/- 2 degrees C) and, therefore, to its maximized energy absorption from low-frequency mechanical stimuli. These viscoelastic properties of the cuticular pad are suggested to be at least partly responsible for the high-pass characteristics of the vibration sensor's physiological properties demonstrated earlier.

  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. Energy-dependent characteristics of collisinal vibration-energy exchange in vapors of polyatomic molcules

    SciTech Connect

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

    1995-02-01

    CO{sub 2} laser-induced delayed fluorescence was used to study the collisional vibration-energy exchange between the polyatomic molecules in gases. The efficiency of collisional exchange, the mean amount of energy transfer in one collision, as well as their correlation with the vibration energy and with the size of excited molecule were determined for diacetyl, acetophenone, benzophenone, and anthraquinone molecules form the experimentally observed pressure dependences of the decay rates and fluorescence intensities. It was shown that the mean amount of energy transfer per collision decreases with the molecular size and increases as E{sup m}, with m>2, with increasing the vibration energy. 25 refs., 4 figs., 1 tab.

  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. A first-principles study of the vibrational properties of crystalline tetracene under pressure.

    PubMed

    Abdulla, Mayami; Refson, Keith; Friend, Richard H; Haynes, Peter D

    2015-09-23

    We present a comprehensive study of the hydrostatic pressure dependence of the vibrational properties of tetracene using periodic density-functional theory (DFT) within the local density approximation (LDA). Despite the lack of van der Waals dispersion forces in LDA we find good agreement with experiment and are able to assess the suitability of this approach for simulating conjugated organic molecular crystals. Starting from the reported x-ray structure at ambient pressure and low temperature, optimized structures at ambient pressure and under 280 MPa hydrostatic pressure were obtained and the vibrational properties calculated by the linear response method. We report the complete phonon dispersion relation for tetracene crystal and the Raman and infrared spectra at the centre of the Brillouin zone. The intermolecular modes with low frequencies exhibit high sensitivity to pressure and we report mode-specific Grüneisen parameters as well as an overall Grüneisen parameter [Formula: see text]. Our results suggest that the experimentally reported improvement of the photocurrent under pressure may be ascribed to an increase in intermolecular interactions as also the dielectric tensor.

  9. Vibration band-gap properties of three-dimensional Kagome lattices using the spectral element method

    NASA Astrophysics Data System (ADS)

    Wu, Zhi-Jing; Li, Feng-Ming; Zhang, Chuanzeng

    2015-04-01

    The spectral element method (SEM) is extended to investigate the vibration band-gap properties of three-dimensional (3D) Kagome lattices. The dynamic stiffness matrix of the 3D element which contains bending, tensional and torsional components is derived. The spectral equations of motion of the whole 3D Kagome lattice are then established. Comparing with frequency-domain solutions calculated by the finite element method (FEM), the accuracy and the feasibility of the SEM solutions are verified. It can be shown that the SEM is suitable for analyzing the vibration band-gap properties. Due to the band-gap characteristics, the periodic 3D Kagome lattice has the performance of vibration isolation. The influences of the structural and material parameters on the vibration band-gaps are discussed and a new type of 3D Kagome lattice is designed to obtain the improved vibration isolation capability.

  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. Magnitude-dependence of equivalent comfort contours for fore-and-aft, lateral and vertical hand-transmitted vibration

    NASA Astrophysics Data System (ADS)

    Morioka, Miyuki; Griffin, Michael J.

    2006-08-01

    The strength of sensation produced by vibration applied to the glabrous skin of the hand varies with the magnitude, frequency, and direction of the vibration and the contact conditions. With groups of 12 subjects gripping a cylindrical handle, this experimental study investigated perception thresholds (in the frequency range 8-315 Hz) and the strength of sensation caused by each of the three axes of hand-transmitted vibration (in the frequency range 8-400 Hz) at vibration magnitudes from threshold up to levels associated with discomfort and injury. In all three axes, acceleration thresholds for the perception of vibration showed a U-shaped frequency-dependence with greatest sensitivity around 80-160 Hz. 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, equivalent sensation approximated towards constant velocity, whereas with decreasing magnitudes the sensation became similar to the absolute perception threshold. This magnitude-dependence of equivalent comfort contours suggests differential mediation of psychophysical channels responsible for perception at different vibration magnitudes. The results imply that no single linear frequency weighting can provide accurate predictions of subjective judgments of discomfort caused by hand-transmitted vibration.

  12. Vibrationally dependent electron-electron interactions in resonant electron transport through single-molecule junctions

    NASA Astrophysics Data System (ADS)

    Erpenbeck, A.; Härtle, R.; Bockstedte, M.; Thoss, M.

    2016-03-01

    We investigate the role of electronic-vibrational coupling in resonant electron transport through single-molecule junctions, taking into account that the corresponding coupling strengths may depend on the charge and excitation state of the molecular bridge. Within an effective-model Hamiltonian approach for a molecule with multiple electronic states, this requires to extend the commonly used model and include vibrationally dependent electron-electron interaction. We use Born-Markov master equation methods and consider selected models to exemplify the effect of the additional interaction on the transport characteristics of a single-molecule junction. In particular, we show that it has a significant influence on local cooling and heating mechanisms, it may result in negative differential resistance, and it may cause pronounced asymmetries in the conductance map of a single-molecule junction.

  13. 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

  14. 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. PMID:23277672

  15. Modification of concrete damping properties for vibration control in technology facilities

    NASA Astrophysics Data System (ADS)

    Amick, Hal; Monteiro, Paulo J. M.

    2005-08-01

    Several settings arise in the design of vibration control for sophisticated spaces in which it would be desirable to significantly increase the material damping of concrete, primarily to reduce resonant response. The paper presents an overview of a recent study addressing the various means by which concrete damping can be increased. A variety of methodologies are discussed, and the most efficacious approaches are examined in some detail. The easiest approach involves the introduction of polymer admixtures into the concrete when it is mixed. However, the resulting dynamic properties become dependent upon both temperature and frequency, and these must be considered when selecting the appropriate polymers to use. Experimental results are summarized, and some of the appropriate applications (as well as the limitations) of polymer usage are presented.

  16. 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.

  17. 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.

  18. Vortex-Induced Vibration (VIV) Reduction Properties of Seal Whisker-Like Geometries

    NASA Astrophysics Data System (ADS)

    Hans, Hendrik; Miao, Jianmin; Triantafyllou, Michael

    2013-11-01

    Biological studies have shown that harbor seal whiskers are capable of reducing Vortex-Induced Vibrations (VIV). As the whiskers have convoluted geometry, it is necessary to evaluate the parameters that define their VIV reduction properties. Whisker-Like Geometries (WLGs) consisting of all but one feature on the true whisker geometry are designed. Comparison of VIV on these WLGs with VIV on circular and elliptical cylinders at Re = 500 is performed. Three-dimensional simulations of flow past these geometries, which are allowed to freely vibrate in crossflow, are performed with the Implicit Large Eddy Simulation as the turbulence model. The results indicate that the existence of axial undulations is the most dominant feature that affects the VIV reduction. The smallest VIV is observed on WLGs with dual-axial undulations and the largest VIV is observed on the circular cylinder. Variations in the features of the WLGs result in noticeable changes in their VIV. The circular cylinder is observed to response as a steady system while the WLGs with dual-axial undulations are observed to respond as a chaotic system. The response of WLGs with single-axial undulations is found to depend on their detailed features. I would like to acknowledge the support and funding from National Research Foundation (NRF) through CENSAM of Singapore-MIT Alliance for Research and Technology and Nanyang Technological University.

  19. Phase separation of full-Heusler nanostructures in half-Heusler thermoelectrics and vibrational properties from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Page, Alexander; Uher, Ctirad; Poudeu, Pierre Ferdinand; Van der Ven, Anton

    2015-11-01

    Previous studies have indicated that the figure of merit (ZT ) of half-Heusler (HH) alloys with composition M NiSn (M =Ti , Zr, or Hf) is greatly enhanced when the alloys contain a nano-scale full-Heusler (FH) MN i2Sn second phase. However, the formation mechanism of the FHnanostructures in the HH matrix and their vibrational properties are still not well understood. We report on first-principles studies of thermodynamic phase equilibria in the MNiSn-MN i2Sn pseudobinary system as well as HH and FH vibrational properties. Thermodynamic phase diagrams as functions of temperature and Ni concentration were developed using density functional theory (DFT) combined with a cluster expansion and Monte Carlo simulations. The phase diagrams show very low excess Ni solubility in HH alloys even at high temperatures, which indicates that any Ni excess will decompose into a two-phase mixture of HH and FH compounds. Vibrational properties of HH and FH alloys are compared. Imaginary vibrational modes in the calculated phonon dispersion diagram of TiN i2Sn indicate a dynamical instability with respect to cubic [001] transverse acoustic modulations. Displacing atoms along unstable vibrational modes in cubic TiN i2Sn reveals lower-energy structures with monoclinic symmetry. The energy of the monoclinic structures is found to depend strongly on the lattice parameter. The origin of the instability in cubic TiN i2Sn and its absence in cubic ZrN i2Sn and HfN i2Sn is attributed to the small size of the Ti 3 d shells compared to those of Zr and Hf atoms. Lattice constants and heat capacities calculated by DFT agree well with experiment.

  20. Damping properties for vibration suppression in electrohydraulic servo-valve torque motor using magnetic fluid

    NASA Astrophysics Data System (ADS)

    Peng, Jinghui; Li, Songjing; Han, Hasiaoqier

    2014-04-01

    Aiming to suppress high frequency vibrations of a torque motor in electrohydraulic servo-valves, damping properties of an ester-based Fe3O4 magnetic fluid operating in the squeeze mode are studied in this Letter. The expression of damping forces due to the magnetic fluid on the torque motor is derived and simplified based on the measured magneto-viscosity property. Dynamic characteristics of the torque motor with and without the magnetic fluid are simulated and tested. Damping properties of magnetic fluid for the vibration suppression of a torque motor are verified by the good agreement between the predicted and tested results.

  1. 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.

  2. Size dependent vibrations of micro-end mill incorporating strain gradient elasticity theory

    NASA Astrophysics Data System (ADS)

    Tajalli, S. A.; Movahhedy, M. R.; Akbari, J.

    2013-07-01

    In this paper, a size-dependent formulation is presented for vibration analysis of micro-end mill tool. The formulation is developed based on the strain gradient elasticity theory in order to enhance the modeling capability of micro-size structures. Due to stubby geometry of micro-tool, the shear deformation and rotary inertia effects are considered in the derivation of equations. Hence, based on the strain gradient Timoshenko beam theory, the extended Hamilton's principle is used to formulate a detailed dynamical model of the rotating micro-tool. The dynamical model includes a set of partial differential equations with gyroscopic coupling produced due to the spindle rotation. The governing equations of motion are reduced and solved by assumed mode model. To this end, an exact dynamic stiffness method is developed and employed to investigate the tool's free vibration characteristics such as structure mode shapes and natural frequencies. Also, the well-known Wittrick-Williams algorithm is utilized to guarantee that none of the natural frequencies are missed during the calculations. The mode shapes obtained from dynamic stiffness formulation can be utilized as base functions in the solution. Also, the proposed approach is applied to investigate the force vibration and chatter instability observed in micro-milling operations.

  3. Size-dependent properties of semiconductor nanostructures

    NASA Astrophysics Data System (ADS)

    Kwak, Hyun Wook

    Doping is crucial to many potential applications of nanometer-sized semiconductors. Since their properties are strongly affected by both doping and quantum size effect, it is important to understand how dopants will influence its media under strong quantum confinement. In this dissertation, we will discuss the role of quantum confinement in the properties of nanometer-sized semiconductors doped with impurities. It is well-known that electronic and optical properties of nanometer-sized semiconductors can vary with size. We present size-dependent properties of lithium doped silicon and zinc oxide nanocrystals as examples. With the help of first-principles methods based on real space approach, we find that not only the size itself but also the chemical nature of the impurity is important to determine the properties of nanometer-sized semiconductors. We will also discuss size-induced magnetism in semiconductor nanostructures doped with non-magnetic impurities. From recent studies, it has been proposed that magnetic semiconductors can be designed by using non-magnetic defects, e.g., through the introduction of an extrinsic impurity atom that does not exhibit magnetism by itself. We examine this idea with silicon and zinc oxide nanostructures doped with impurities. We find that quantum size effect may induce magnetism in doped nanostructures. The evidence of the size-dependent magnetic properties offers a new perspective for the design of semiconductor-based spintronic materials.

  4. 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.

  5. 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

  6. 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.

  7. 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

    2010-03-01

    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.

  8. Electromagnetic properties of vibrational bands in 170Er

    NASA Astrophysics Data System (ADS)

    DiJulio, D. D.; Cederkall, J.; Fahlander, C.; Ekström, A.; Golubev, P.; Mattsson, K.; Rudolph, D.; de Angelis, G.; Aydin, S.; Deo, A. Y.; Farnea, E.; Farrelly, G.; Geibel, K.; He, C.; Iwanicki, J.; Kempley, R.; Marginean, N.; Menegazzo, R.; Mengoni, D.; Orlandi, R.; Podolyak, Z.; Recchia, F.; Reiter, P.; Sahin, E.; Smith, J.; Söderström, P. A.; Torres, D. A.; Tveten, G. M.; Ur, C. A.; Valiente-Dobón, J. J.; Wendt, A.; Zielińska, M.

    2011-02-01

    Excited states of the nucleus 170Er have been studied by Coulomb excitation using the GASP γ -ray detector system at the Laboratori Nazionali di Legnaro. The ground-state band along with a low-lying ensuremath K^{π}=0^+ band and γ -vibrational band were populated during the experiment. Based on the measured γ -ray yields, a set of interband and intraband matrix elements has been extracted using the Coulomb excitation code GOSIA. The resulting E2 matrix elements are compared to collective model predictions.

  9. 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.

  10. Vibrational Properties of Nanocrystals from the Debye Scattering Equation

    PubMed Central

    Scardi, P.; Gelisio, L.

    2016-01-01

    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. 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. PMID:26916341

  11. Vibrational properties of nanocrystals from the Debye Scattering Equation

    DOE PAGESBeta

    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

  12. Symmetry-dependent vibrational excitation in N 1s photoionization of N2: experiment and theory.

    PubMed

    Ehara, M; Nakatsuji, H; Matsumoto, M; Hatamoto, T; Liu, X-J; Lischke, T; Prümper, G; Tanaka, T; Makochekanwa, C; Hoshino, M; Tanaka, H; Harries, J R; Tamenori, Y; Ueda, K

    2006-03-28

    We have measured the vibrational structures of the N 1s photoelectron mainline and satellites of the gaseous N2 molecule with the resolution better than 75 meV. The gerade and ungerade symmetries of the core-ionized (mainline) states are resolved energetically, and symmetry-dependent angular distributions for the satellite emission allow us to resolve the Sigma and Pi symmetries of the shake-up (satellite) states. Symmetry-adapted cluster-expansion configuration-interaction calculations of the potential energy curves for the mainline and satellite states along with a Franck-Condon analysis well reproduce the observed vibrational excitation of the bands, illustrating that the theoretical calculations well predict the symmetry-dependent geometry relaxation effects. The energies of both mainline states and satellite states, as well as the splitting between the mainline gerade and ungerade states, are also well reproduced by the calculation: the splitting between the satellite gerade and ungerade states is calculated to be smaller than the experimental detection limit.

  13. Free Vibration of Size-Dependent Functionally Graded Microbeams Based on the Strain Gradient Reddy Beam Theory

    NASA Astrophysics Data System (ADS)

    Ansari, R.; Gholami, R.; Sahmani, S.

    2014-09-01

    The microscale vibration characteristics of microbeams made of functionally graded materials (FGMs) are investigated based on the strain gradient Reddy beam theory capable of capturing the size effect. The non-classical governing differential equations, together with the corresponding boundary conditions, are obtained using Hamilton's principle. Then, the free vibration problem of simply supported FGM microbeams is solved using the Navier solution. The natural frequencies of FGM microbeams are calculated corresponding to a wide range of dimensionless length scale parameters, material property gradient indices, and aspect ratios to illustrate the influences of size effect on the vibrational response of FGM microbeams.

  14. Vibrational and thermodynamic properties of α-, β-, γ-, and 6, 6, 12-graphyne structures.

    PubMed

    Perkgöz, Nihan Kosku; Sevik, Cem

    2014-05-01

    Electronic, vibrational, and thermodynamic properties of different graphyne structures, namely α-, β-, γ-, and 6, 6, 12-graphyne, are investigated through first principles-based quasi-harmonic approximation by using phonon dispersions predicted from density-functional perturbation theory. Similar to graphene, graphyne was shown to exhibit a structure with extraordinary electronic features, mechanical hardness, thermal resistance, and very high conductivity from different calculation methods. Hence, characterizing its phonon dispersions and vibrational and thermodynamic properties in a systematic way is of great importance for both understanding its fundamental molecular properties and also figuring out its phase stability issues at different temperatures. Thus, in this research work, thermodynamic stability of different graphyne allotropes is assessed by investigating vibrational properties, lattice thermal expansion coefficients, and Gibbs free energy. According to our results, although the imaginary vibrational frequencies exist for β-graphyne, there is no such a negative behavior for α-, γ-, and 6, 6, 12-graphyne structures. In general, the Grüneisen parameters and linear thermal expansion coefficients of these structures are calculated to be rather more negative when compared to those of the graphene structure. In addition, the predicted difference between the binding energies per atom for the structures of graphene and graphyne points out that graphyne networks have relatively lower phase stability in comparison with the graphene structures. PMID:24737253

  15. 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.

  16. 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).

  17. 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

  18. Conformational, Optoelectronic and Vibrational Properties of the Entacapone Molecule: A Quantum Chemistry Study.

    PubMed

    Frazão, N F; Albuquerque, E L; Fulco, U L; Mauriz, P W; Azevedo, D L

    2016-05-01

    A quantum chemistry study were carried out looking for the conformational, optoelectronic and vibrational properties of the entacapone molecule, an efficient drug used in the Parkinson's disease treatment. Classical annealing was performed to explore the entacapone's molecular configurations, searching for optimal geometries. The quantum optimization calculations were made using three different functional combination levels of the density functional theory (DFT). The structural data (bond length, bond and torsion angles), charge population analysis (absorption spectra) and molecular orbital study (HOMO and LUMO) were obtained considering the lower energy optimized conformation of the entacapone molecule. Furthermore, a complete assignment of the harmonic vibrational frequencies were achieved through their infrared (IR) and Raman spectra.

  19. Energy-dependence of vibrational relaxation between highly vibrationally excited KH (X1Σ+, ν"=14-23) and H2, and N2.

    PubMed

    Wang, Shu-ying; Zhang, Bin; Zhu, Dong-hui; Dai, Kang; Shen, Yi-fan

    2012-10-01

    Vibrational state total relaxation rate coefficients, k(ν") (M), for KH (ν"=14-23) by M=H(2) and N(2) have been investigated in an overtone pump-probe configuration. At ν"=14, 15, 16 and 17, the rate coefficients k(ν)(″) (M) increase linearly with vibrational quantum number. The region (ν"=18, 19, 20 and 21) where the dependence is much stronger than linear has significant contribution from multiquantum (Δν≥2) relaxation. For ν"=18, 19, 20 and 21, 0.25, 0.31, 0.38 and 0.31 of the initially prepared population undergo two-quantum (Δν=2) vibrational relaxation in KH (ν")+H(2) collisions. In KH (ν")+N(2), the time profile of ν"=14(15) after preparation of ν"=19(20) was measured. A clear bimodal distribution is observed. The time scale of the first peak is much shorter than the known collisional lifetimes of the intervening vibrational levels and thus a sequential single-quantum relaxation mechanism can be explicitly ruled out. Relaxation of KD with D(2) has been also investigated. The relaxation rate coefficients exhibit distinct maxima for both isotopes (KH and KD). We discuss possible explanation of the experimental results including mass effect, V-R energy transfer and V-V energy transfer.

  20. Vibrational and rotational excited states within a Bohr Hamiltonian with a deformation-dependent mass formalism

    NASA Astrophysics Data System (ADS)

    Chabab, M.; Lahbas, A.; Oulne, M.

    2015-06-01

    In a recent work [Phys. Rev. C 84, 044321 (2011), 10.1103/PhysRevC.84.044321] M. J. Ermamatov and P. R. Fraser have studied rotational and vibrational excited states of axially symmetric nuclei within the Bohr Hamiltonian with different mass parameters. However, the energy formula that the authors have used contains some inaccuracies. So the numerical results they obtained seem to be controversial. In this paper, we revisit all calculations related to this problem and determine the appropriate formula for the energy spectrum. Moreover, in order to improve such calculations, we reconsider this problem within the framework of the deformation-dependent mass formalism. Also, unlike the work of Bonatsos et al. [Phys. Rev. C 83, 044321 (2011), 10.1103/PhysRevC.83.044321], in which the mass parameter has not been considered, we will show the importance of this parameter and its effect on numerical predictions.

  1. Parameter-dependent vibration-attenuation controller design for electro-hydraulic actuated linear structural systems

    NASA Astrophysics Data System (ADS)

    Weng, Falu; Mao, Weijie

    2012-03-01

    The problem of robust active vibration control for a class of electro-hydraulic actuated structural systems with time-delay in the control input channel and parameter uncertainties appearing in all the mass, damping and stiffness matrices is investigated in this paper. First, by introducing a linear varying parameter, the nonlinear system is described as a linear parameter varying (LPV) model. Second, based on this LPV model, an LMI-based condition for the system to be asymptotically stabilized is deduced. By solving these LMIs, a parameter-dependent controller is established for the closedloop system to be stable with a prescribed level of disturbance attenuation. The condition is also extended to the uncertain case. Finally, some numerical simulations demonstrate the satisfying performance of the proposed controller.

  2. 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.

  3. 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.

  4. 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. PMID:26722904

  5. A refined finite element analysis on the vibrational properties of ideal and degenerated carbon nanostructures

    NASA Astrophysics Data System (ADS)

    Imani Yengejeh, Sadegh; Kazemi, Seyedeh Alieh; Ivasenko, Oleksandr; Öchsner, Andreas

    2016-04-01

    Different types of degenerated nanostructures were simulated and their eigenfrequencies and corresponding eigenmodes were evaluated by applying the well-established finite element method. In addition, the structural and vibrational stability of these nanoparticles was examined under the influence of microscopic modifications. For this purpose, four common types of atomic defects (i.e. different types of vacancy defects, perturbation, pentagon-heptagon pair defect and chemical doping) were introduced to the finite element models and their vibrational properties were obtained and finally compared to those of perfect, i.e. defect-free, structures. The detailed geometry around a defected area was calculated based on density functional theory and implemented in the finite element model. Based on the results, it was shown that all these structural modifications changes the natural frequency and as a result, reduce the vibrational stability of degenerated nano-materials.

  6. Electronic and vibrational properties of graphene monolayers with iron adatoms: A density functional theory study

    NASA Astrophysics Data System (ADS)

    Dimakis, Nicholas; Navarro, Nestor E.; Velazquez, Julian; Salgado, Andres

    2015-04-01

    Periodic density functional calculations on graphene monolayers with and without an iron adatom have been used to elucidate iron-graphene adsorption and its effects on graphene electronic and vibrational properties. Density-of-states calculations and charge density contour plots reveal charge transfer from the iron s orbitals to the d orbitals, in agreement with past reports. Adsorbed iron atoms covalently bind to the graphene substrate, verified by the strong hybridization of iron d-states with the graphene bands in the energy region just below the Fermi level. This adsorption is weak and compared to the well-analyzed CO adsorption on Pt: It is indicated by its small adsorption energy and the minimal change of the substrate geometry due to the presence of the iron adatoms. Graphene vibrational spectra are analyzed though a systematic variation of the graphene supercell size. The shifts of graphene most prominent infrared active vibrational modes due to iron adsorption are explored using normal mode eigenvectors.

  7. Structural, elastic constant, and vibrational properties of wurtzite gallium nitride: a first-principles approach.

    PubMed

    Usman, Zahid; Cao, Chuanbao; Khan, Waheed S; Mahmood, Tariq; Hussain, Sajad; Nabi, Ghulam

    2011-12-22

    Perdew-Wang proposed generalized gradient approximation (GGA) is used in conjunction with ultrasoft pseudopotential to investigate the structural, elastic constant, and vibrational properties of wurtzite GaN. The equilibrium lattice parameters, axial ratio, internal parameter, bulk modulus, and its pressure derivative are calculated. The effect of pressure on equilibrium lattice parameters, axial ratio, internal parameter (u), relative volume, and bond lengths parallel and perpendicular to the c-axis are discussed. At 52 GPa, the relative volume change is observed to be 17.8%, with an abrupt change in bond length. The calculated elastic constants are used to calculate the shear wave speeds in the [100] and [001] planes. The finite displacement method is employed to calculate phonon frequencies and the phonon density of states. The first- and second-order pressure derivative and volume dependent Gruneisen parameter (γ(j)) of zone-center phonon frequencies are discussed. These phonon calculations calculated at theoretical lattice constants agree well with existing literature.

  8. The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations

    NASA Astrophysics Data System (ADS)

    Erba, A.; Ferrabone, M.; Baima, J.; Orlando, R.; Rérat, M.; Dovesi, R.

    2013-02-01

    The vibration spectrum of single-walled zigzag boron nitride (BN) nanotubes is simulated with an ab initio periodic quantum chemical method. The trend towards the hexagonal monolayer (h-BN) in the limit of large tube radius R is explored for a variety of properties related to the vibrational spectrum: vibration frequencies, infrared intensities, oscillator strengths, and vibration contributions to the polarizability tensor. The (n,0) family is investigated in the range from n = 6 (24 atoms in the unit cell and tube radius R = 2.5 Å) to n = 60 (240 atoms in the cell and R = 24.0 Å). Simulations are performed using the CRYSTAL program which fully exploits the rich symmetry of this class of one-dimensional periodic systems: 4n symmetry operators for the general (n,0) tube. Three sets of infrared active phonon bands are found in the spectrum. The first one lies in the 0-600 cm-1 range and goes regularly to zero when R increases; the connection between these normal modes and the elastic and piezoelectric constants of h-BN is discussed. The second (600-800 cm-1) and third (1300-1600 cm-1) sets tend regularly, but with quite different speed, to the optical modes of the h-BN layer. The vibrational contribution of these modes to the two components (parallel and perpendicular) of the polarizability tensor is also discussed.

  9. 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.

  10. Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces

    PubMed Central

    Zen, Andrea; Zhelyazov, Delyan; Guidoni, Leonardo

    2013-01-01

    The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of vibrational spectroscopy experiments. Quantum Monte Carlo techniques are correlated electronic structure methods promising for large molecules, which are intrinsically affected by stochastic errors on both energy and force calculations, making the mentioned calculations more challenging with respect to other more traditional quantum chemistry tools. To circumvent this drawback in the present work, we formulate the general problem of evaluating the molecular equilibrium structures, the harmonic frequencies, and the anharmonic coefficients of an error affected potential energy surface. The proposed approach, based on a multidimensional fitting procedure, is illustrated together with a critical evaluation of systematic and statistical errors. We observe that the use of forces instead of energies in the fitting procedure reduces the statistical uncertainty of the vibrational parameters by 1 order of magnitude. Preliminary results based on variational Monte Carlo calculations on the water molecule demonstrate the possibility to evaluate geometrical parameters and harmonic and anharmonic coefficients at this level of theory with an affordable computational cost and a small stochastic uncertainty (<0.07% for geometries and <0.7% for vibrational properties). PMID:24093004

  11. 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.

  12. 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.

  13. 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.

  14. 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.

  15. Theoretical and experimental study on the transverse vibration properties of an axially moving nested cantilever beam

    NASA Astrophysics Data System (ADS)

    Duan, Ying-Chang; Wang, Jian-Ping; Wang, Jing-Quan; Liu, Ya-Wen; Shao, Fei

    2014-06-01

    An axially moving nested cantilever beam is a type of time-varying nonlinear system that can be regarded as a cantilever stepped beam. The transverse vibration equation for the axially moving nested cantilever beam with a tip mass is derived by D'Alembert's principle, and the modified Galerkin's method is used to solve the partial differential equation. The theoretical model is modified by adjusting the theoretical beam length with the measured results of its first-order vibration frequencies under various beam lengths. It is determined that the length correction value of the second segment of the nested beam increases as the structural length increases, but the corresponding increase in the amplitude becomes smaller. The first-order decay coefficients are identified by the logarithmic decrement method, and the decay coefficient of the beam decreases with an increase in the cantilever length. The calculated responses of the modified model agree well with the experimental results, which verifies the correctness of the proposed calculation model and indicates the effectiveness of the methods of length correction and damping determination. Further studies on non-damping free vibration properties of the axially moving nested cantilever beam during extension and retraction are investigated in the present paper. Furthermore, the extension movement of the beam leads the vibration displacement to increase gradually, and the instantaneous vibration frequency and the vibration speed decrease constantly. Moreover, as the total mechanical energy becomes smaller, the extension movement of the nested beam remains stable. The characteristics for the retraction movement of the beam are the reverse.

  16. 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.

  17. Solvent dependent photophysical properties of dimethoxy curcumin.

    PubMed

    Barik, Atanu; Indira Priyadarsini, K

    2013-03-15

    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 (φ(f)) and fluorescence lifetime (τ(f)) of DMC were also measured in different solvents at room temperature. The results indicated that with increasing solvent polarity, φ(f) increased linearly, which has been accounted for the decrease in non-radiative rate by intersystem crossing (ISC) processes. PMID:23314392

  18. Size-dependent static bending and free vibration of 0–3 polarized PLZT microcantilevers

    NASA Astrophysics Data System (ADS)

    Zheng, Shijie; Li, Zongjun; Chen, Ming; Wang, Hongtao

    2016-08-01

    In this paper, analytical solutions for size-dependent static bending and free vibration of a pure 0–3 polarized PbLaZrTi (PLZT) cantilever are developed. This paper also makes the first attempt to investigate the static bending of a cantilever metal beam bonded with discretized 0–3 polarized PLZT actuator based on the modified couple stress theory and composite laminated beam theory. These models involve an internal material length scale parameter used to capture the size effect. In the limit when the internal material length scale parameter goes to zero, this model reduces to classical (local) solutions available in the literature. Exact solutions for the normalized static deflection are obtained as a function of the actuator thickness and the internal material length scale parameter. The simulations show that the size-dependent results developed by the present models have a remarkable difference with those got by the classical solutions when the ratio of the actuator thickness to the internal material length scale parameter is small. It is also observed that an increase in the stiffness parameter of the substrate beam gives rise to an increase in the effect of the material length scale parameter on tip deflections of the cantilever metal beam.

  19. 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.

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

    NASA Astrophysics Data System (ADS)

    Lerner, Edan; Düring, Gustavo; Bouchbinder, Eran

    2016-07-01

    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 LD, the low-frequency tail of the density of states follows D (ω )˜ω4 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

  1. Comparison of geometric, electronic, and vibrational properties for isomers of small fullerenes C20-C36.

    PubMed

    Małolepsza, Edyta; Witek, Henryk A; Irle, Stephan

    2007-07-26

    We employ the self-consistent-charge density-functional tight-binding (SCC-DFTB) method for computing geometric, electronic, and vibrational properties for various topological isomers of small fullerenes. We consider all 35 five- and six-member rings containing isomers of small fullerenes, C20, C24, C26, C28, C30, C32, C34, and C36, as first part of a larger effort to catalog 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. Common features among the fullerenes are identified and properties characteristic for each specific fullerene isomer are discussed. PMID:17429953

  2. Temperature-dependent dynamic response to flash heating of molecular monolayers on metal surfaces: vibrational energy exchange.

    PubMed

    Berg, Christopher M; Sun, Yuxiao; Dlott, Dana D

    2014-07-17

    An ultrafast nonlinear coherent laser spectroscopy termed vibrational sum-frequency generation (SFG) was used to monitor vibrational transitions of a self-assembled monolayer (SAM) of 4-nitrobenzenethiolate (NBT) on Au after Au flash heating. Ultrafast thermoreflectance measurements showed the surface temperature jumps ΔT were in the 35-250 K range. The NBT symmetric and antisymmetric nitro stretches νsNO2 and νasNO2 and a phenyl ring stretch νCC were probed. Flash heating caused these transitions to lose intensity, shift, and broaden. The time dependences all had overshoot-decay-plateau structures. In the long-lived plateau, the SAM was in thermal equilibrium with the hot Au surface. The SFG plateau intensity losses of νsNO2 and νCC, two vibrations with parallel transition moments, were identical, indicating that the SFG intensity loss was caused by thermally induced SAM orientational disorder. The T-jump-induced frequency shifts of νsNO2 and νasNO2 were identical and opposite in sign. The rise times of the shifts were identical and equal to the ∼3.5 ps time constant for the rise of Au surface temperature, which indicates that both shifts were caused by anharmonic coupling to the same lower-energy vibration. The temperature dependence of the νsNO2 shift and width indicated that this vibration was the ∼480 cm(-1) nitro bend. The νsNO2 temperature dependence was interpreted using a vibrational energy exchange mechanism between the nitro stretch and bend.

  3. Vibrational and elastic properties of ferromagnesite across the electronic spin-pairing transition of iron

    SciTech Connect

    Lin, Jung-Fu; Liu, Jin; Jacobs, Caleb; Prakapenka, Vitali B.

    2012-05-10

    Ferromagnesite [(Mg,Fe)CO{sub 3}] has been proposed as a candidate host mineral for carbon in the Earth's mantle. Studying its physical and chemical properties at relevant pressures and temperatures helps our understanding of deep-carbon storage in the planet's interior and on its surface. Here we have studied high-pressure vibrational and elastic properties of magnesian siderite [(Mg{sub 0.35}Fe{sub 0.65})CO{sub 3}] across the electronic spin transition by Raman and X-ray diffraction spectroscopies in a diamond-anvil cell. Our results show an increase in Raman shift of the observed lattice modes of magnesian siderite across the spin transition at 45 GPa as a result of an {approx}8% unit-cell volume collapse and a 10% stiffer lattice (higher bulk modulus). C-O bond lengthening in the strong, rigid (CO{sub 3}){sup 2-} unit across the spin transition contributes to a competitive decrease in Raman shift, most evident in the Raman shift decrease of the symmetric stretching mode. Combined vibrational and elastic results are used to derive the mode Grueneisen parameter of each mode, which drops significantly across the transition. These results suggest that the low-spin state has distinctive vibrational and elastic properties compared to the high-spin state. Analyses of all recent experimental results on the (Mg,Fe)CO{sub 3} system show no appreciable compositional effect on the transition pressure, indicating weak iron-iron exchange interactions. Our results provide new insight into understanding the effects of the spin transition on the vibrational, elastic, and thermodynamic properties of (Mg,Fe)CO{sub 3} as a candidate carbon-host in the deep mantle.

  4. 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.

  5. Vibrational dependence of pressure induced spectral linewidths and line shifts - Application of the infinite order sudden scattering approximation

    NASA Technical Reports Server (NTRS)

    Green, S.

    1979-01-01

    The infinite order sudden (IOS) approximation to molecular rotation is applied to simplify the theory of linewidths and shifts in vibration-rotation spectra. This approximation is expected to be most accurate for hard, short-range collisions and is therefore complementary to Anderson theory which is best for weak, glancing collisions. The IOS approximation predicts identical linewidths and shifts for P- and R-branch transitions with the same line number. It also predicts zero line shifts for pure rotational spectra. The dependence of linewidths and shifts on vibrational band is seen to be due mainly to variation in diagonal vibrational matrix elements of the intermolecular potential. Calculations are performed for the 0-0, 0-1, and 0-2 bands of CO perturbed by He, using a theoretical interaction potential with no semiempirical or adjustable parameters; results are in satisfactory accord with experimental data.

  6. Electron hole pair mediated vibrational excitation in CO scattering from Au(111): Incidence energy and surface temperature dependence

    SciTech Connect

    Shirhatti, Pranav R.; Werdecker, Jörn; Golibrzuch, Kai; Wodtke, Alec M.; Bartels, Christof

    2014-09-28

    We investigated the translational incidence energy (E{sub i}) and surface temperature (T{sub s}) dependence of CO vibrational excitation upon scattering from a clean Au(111) surface. We report absolute v = 0 → 1 excitation probabilities for E{sub i} between 0.16 and 0.84 eV and T{sub s} between 473 and 973 K. This is now only the second collision system where such comprehensive measurements are available – the first is NO on Au(111). For CO on Au(111), vibrational excitation occurs via direct inelastic scattering through electron hole pair mediated energy transfer – it is enhanced by incidence translation and the electronically non-adiabatic coupling is about 5 times weaker than in NO scattering from Au(111). Vibrational excitation via the trapping desorption channel dominates at E{sub i} = 0.16 eV and quickly disappears at higher E{sub i}.

  7. The ultraviolet spectrum of OCS from first principles: Electronic transitions, vibrational structure and temperature dependence

    NASA Astrophysics Data System (ADS)

    Schmidt, J. A.; Johnson, M. S.; McBane, G. C.; Schinke, R.

    2012-08-01

    Global three dimensional potential energy surfaces and transition dipole moment functions are calculated for the lowest singlet and triplet states of carbonyl sulfide at the multireference configuration interaction level of theory. The first ultraviolet absorption band is then studied by means of quantum mechanical wave packet propagation. Excitation of the repulsive 2 1A' state gives the main contribution to the cross section. Excitation of the repulsive 1 1A″ state is about a factor of 20 weaker at the absorption peak (Eph ≈ 45 000 cm-1) but becomes comparable to the 2 1A' state absorption with decreasing energy (35 000 cm-1) and eventually exceeds it. Direct excitation of the repulsive triplet states is negligible except at photon energies Eph < 38 000 cm-1. The main structure observed in the cross section is caused by excitation of the bound 2 3A″ state, which is nearly degenerate with the 2 1A' state in the Franck-Condon region. The structure observed in the low energy tail of the spectrum is caused by excitation of quasi-bound bending vibrational states of the 2 1A' and 1 1A″ electronic states. The absorption cross sections agree well with experimental data and the temperature dependence of the cross section is well reproduced.

  8. 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

  9. 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

  10. Operational safety assessment of turbo generators with wavelet Rényi entropy from sensor-dependent vibration signals.

    PubMed

    Zhang, Xiaoli; Wang, Baojian; Chen, Xuefeng

    2015-04-16

    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.

  11. 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.

  12. 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.

  13. A pragmatic recipe for the treatment of hindered rotations in the vibrational averaging of molecular properties.

    PubMed

    Mort, Brendan C; Autschbach, Jochen

    2008-01-11

    A computational protocol for the treatment of hindered rotations in the vibrational averaging of molecular properties is described. As examples, the specific rotations [alpha]D of (R)-methyloxirane, (1S)-methylnorbornanone, and (S)-epichlorohydrin and the spin-spin coupling constant J(HD) for [Ir(Cp)(PMe3)H2]+ are investigated. For each of the four molecules, the relaxed and unrelaxed potential energy surfaces along the rotational coordinate of interest are used to solve the nuclear Schrödinger equation using a pseudospectral method. Analysis of the results demonstrate that the vibrational averaging for low-frequency modes that represent hindered rotations can lead to unphysical behavior at high temperatures while simply neglecting the rotational contributions is also not desirable. The method described in this work connects the (an)harmonic oscillator behavior at low temperatures with the free rotor-like behavior at high temperatures.

  14. Vibrational properties of ferroelectric {beta}-vinylidene fluoride polymers and oligomers.

    SciTech Connect

    Nakhmanson, S. M.; Korlacki, R.; Johnson, J. T.; Ducharme, S.; Ge, Z.; Takacs, J. M.; Materials Science Division; Univ.of Nebraska at Lincoln

    2010-01-01

    We utilize a plane-wave density-functional theory approach to investigate the vibrational properties of the all-trans ferroelectric phase of poly(vinylidene fluoride) ({beta}-PVDF) showing that its stable state corresponds to the Ama2 structure with ordered dihedral tilting of the VDF monomers along the polymer chains. We then combine our theoretical analysis with IR spectroscopy to examine vibrations in oligomer crystals that are structurally related to the {beta}-PVDF phase. We demonstrate that these materials - which can be grown in a highly crystalline form - exhibit IR activity similar to that of {beta}-PVDF, making them an attractive choice for the studies of electroactive phenomena and phase transitions in polymer ferroelectrics.

  15. 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.

  16. Structural, vibrational and thermodynamic properties of Ag(n)Cu(34-n) nanoparticles.

    PubMed

    Yildirim, Handan; Kara, Abdelkader; Rahman, Talat S

    2009-02-25

    We report results of a systematic study of structural, vibrational and thermodynamical properties of 34-atom bimetallic nanoparticles from the Ag(n)Cu(34-n) family using model interaction potentials as derived from the embedded atom method and invoking the harmonic approximation of lattice dynamics. Systematic trends in the bond length and dynamical properties can be explained largely from arguments based on local coordination and elemental environment. Thus an increase in the number of silver atoms in a given neighborhood introduces a monotonic increase in bond length, while an increase of the copper content does the reverse. Moreover, for the bond lengths of the lowest-coordinated (six and eight) copper atoms with their nearest neighbors (Cu atoms), we find that the nanoparticles divide into two groups with the average bond length either close to (∼2.58 Å) or smaller than (∼2.48 Å) that in bulk copper, accompanied by characteristic features in their vibrational density of states. For the entire set of nanoparticles, we find vibrational modes above the bulk bands of copper/silver. We trace a blue shift in the high-frequency end of the spectrum that occurs as the number of copper atoms increases in the nanoparticles, leading to shrinkage of the bond lengths from those in the bulk. The vibrational densities of states at the low-frequency end of the spectrum scale linearly with frequency as for single-element nanoparticles, with a more pronounced effect for these nanoalloys. The Debye temperature is found to be about one-third of that of the bulk for pure copper and silver nanoparticles, with a non-linear increase as copper atoms increase in the nanoalloy.

  17. The vibration plethysmographic method of arterial compliance analysis in dependence on transmural pressure.

    PubMed

    Moudr, J; Svačinová, J; Závodná, E; Honzíková, N

    2014-01-01

    The aim of this study was to obtain a detailed analysis of the relationship between the finger arterial compliance C [ml/mm Hg] and the arterial transmural pressure P(t) [mm Hg]. We constructed a dynamic plethysmograph enabling us to set up a constant pressure P(css) [mm Hg] and a superimposed fast pressure vibration in the finger cuff (equipped with a source of infra-red light and a photoelectric sensor for the measurement of arterial volume). P(css) could be set on the required time interval in steps ranging between 30 and 170 mm Hg, and on sinusoidal pressure oscillation with an amplitude P(ca) (2 mm Hg) and a frequency f (20, 25, 30, 35, 40 Hz). At the same time continuous blood pressure BP was measured on the adjacent finger (Portapres). We described the volume dependence of a unitary arterial length on the time-varying transmural pressure acting on the arterial wall (externally P(css)+P(ca).sin(2pif), internally BP) by a second-order differential equation for volume. This equation was linearized within a small range of selected BP. In the next step, a Fourier transform was applied to obtain the frequency characteristic in analytic form of a complex linear combination of frequency functions. While series of oscillations [P(ca), f] were applied for each P(css), the corresponding response of the plethysmogram was measured. Amplitude spectra were obtained to estimate coefficients of the frequency characteristic by regression analysis. We determined the absolute value: elastance E, and its inverse value: compliance (C=1/E). Then, C=C(P(t)) was acquired by applying sequences of oscillations for different P(css) (and thus P(t)) by the above-described procedure. This methodology will be used for the study of finger arterial compliance in different physiological and pathological conditions.

  18. 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.

  19. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2014-12-01

    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-1) compared to experimental 0.035 eV (285.2 cm-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.

  1. 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.

  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. 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.

  4. Time-dependent fifth-order bands in nominally third-order 2D IR vibrational echo spectra.

    PubMed

    Thielges, Megan C; Fayer, Michael D

    2011-09-01

    Progress in the field of 2D IR vibrational spectroscopy has been bolstered by the production of intense mid-IR laser pulses. As higher-energy pulses are employed, a concomitant increase occurs in the likelihood of fifth-order contributions to the 2D IR spectra. We report the appearance of fifth-order signals in 2D IR spectra of CO bound to the active site of the enzyme cytochrome P450(cam) with the substrate norcamphor. Two bands with novel time dependences, one on the diagonal and one off-diagonal, are not accounted for by normal third-order interactions. These bands are associated with a ν = 1-2 vibrational transition frequency. Both bands decay to 0 and then grow back in with opposite sign. The diagonal band is positive at short time, decays to 0, reappears with negative sign, before eventually decaying to 0. The off-diagonal band is negative at short time, decays to 0, reappears positive, and then decays to 0. The appearance and time dependence of these bands are characterized. Understanding these fifth-order bands is useful because they may be misidentified with time-dependent bands that arise from other processes, such as chemical exchange, vibrational coupling, or energy transfer. The presence and unusual time dependences of the fifth-order bands are reproduced with model calculations that account for the fact that vibrational relaxation from the ν = 2 to 1 level is approximately a factor of 2 faster than that from the ν = 1 to 0 level.

  5. Breathing mode vibrations and elastic properties of single-crystal and penta-twinned gold nanorods.

    PubMed

    Gan, Yong; Sun, Zheng; Chen, Zhen

    2016-08-10

    The acoustic vibrations of individual single-crystal and penta-twinned gold nanorods with widths from ∼7 to ∼26 nm are studied using atomic-level simulations and finite element calculations. It is demonstrated that the continuum model in the limit of an infinite rod length could be used to describe the breathing periods of nanorods with an aspect ratio as small as ∼2.5, in combination with bulk material elastic constants. The elastic moduli of gold nanorods are determined via their atomistically simulated extensional periods and the dispersion relation based on long-wavelength approximation. The twinned nanorods become stiffer as the width is reduced, which is in contrast to the size dependence of the modulus in single-crystal nanorods. Further finite element calculations for the breathing periods of nanorods are performed using isotropic elastic constants of bulk gold. We find that the breathing vibrations of the penta-twinned nanorods are more affected by the crystal structure effect than those of single-crystal nanorods, because a smaller range of crystal directions perpendicular to the long axis is involved in the breathing vibrations of twinned nanorods.

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

    PubMed

    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

  7. 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

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

    PubMed

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

    2016-05-09

    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.

  9. 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.

  10. Molecular Dynamics and Room Temperature Vibrational Properties of Deprotonated Phosphorylated Serine.

    PubMed

    Cimas, A; Maitre, P; Ohanessian, G; Gaigeot, M-P

    2009-09-01

    The local structure of phosphorylated residues in peptides and proteins may have a decisive role on their functional properties. Recent IRMPD experiments have started to provide spectroscopic signatures of such structural details; however, a proper modeling of these signatures beyond the harmonic approximation, taking into account temperature and entropic effects, is still lacking. In order to bridge this gap, DFT-based Car-Parrinello molecular dynamics simulations have been carried out for the first time on a phosphorylated amino acid, gaseous deprotonated phosphoserine. It is found that all vibrational signatures are successfully reproduced, and new deconvolution techniques enable the assignment of the vibrational spectrum directly from the dynamics results and the comparison of vibrational modes at several temperatures. The lowest energy structure is found to involve a strong hydrogen bond between the deprotonated phosphate and the acid with relatively small free energy barriers to proton transfer; however, we find that proton shuttling between the two sites does not occur frequently. Anharmonicities turn out to be important to reproduce the frequencies and shapes of several experimental bands. Comparison of room temperature and 13 K, effectively harmonic dynamics, allows insight to be obtained into vibrational anharmonicities. In particular, a significant blue-shift and broadening of the C═O stretching frequency from 13 to 300 K can be ascribed to intrinsic anharmonicity rather than to anharmonic coupling to other modes. On the other hand, significant couplings are found for the stretching motions of the hydrogen bonded P-O bond and of the free P-OH bond, mainly with modes within the phosphate group. PMID:26616620

  11. Density functional theory studies on molecular structure, vibrational spectra and electronic properties of cyanuric acid.

    PubMed

    Prabhaharan, M; Prabakaran, A R; Srinivasan, S; Gunasekaran, S

    2015-03-01

    The present work has been carried out a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of cyanuric acid. The FT-IR (100-4000cm(-1)) and FT-Raman spectra (400-4000cm(-1)) of cyanuric acid were recorded. In DFT methods, Becke's three parameter exchange-functional (B3) combined with gradient-corrected correlation functional of Lee, Yang and Parr (LYP) by implementing the split-valence polarized 6-31G(d,p) and 6-31++G(d,p) basis sets have been considered for the computation of the molecular structure optimization, vibrational frequencies, thermodynamic properties and energies of the optimized structures. The density functional theory (DFT) result complements the experimental findings. The electronic properties, such as HOMO-LUMO energies and molecular electrostatic potential (MESP) are also performed. Mulliken population analysis on atomic charges is also calculated. The first order hyperpolarizability (βtotal) of this molecular system and related properties (β, μ and Δα) are calculated using DFT/B3LYP/6-31G (d,p) and B3LYP/6-311++G(d,p) methods. The thermodynamic functions (heat capacity, entropy and enthalpy) from spectroscopic data by statistical methods were also obtained for the range of temperature 50-1000K.

  12. Density functional theory studies on molecular structure, vibrational spectra and electronic properties of cyanuric acid

    NASA Astrophysics Data System (ADS)

    Prabhaharan, M.; Prabakaran, A. R.; Srinivasan, S.; Gunasekaran, S.

    2015-03-01

    The present work has been carried out a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of cyanuric acid. The FT-IR (100-4000 cm-1) and FT-Raman spectra (400-4000 cm-1) of cyanuric acid were recorded. In DFT methods, Becke's three parameter exchange-functional (B3) combined with gradient-corrected correlation functional of Lee, Yang and Parr (LYP) by implementing the split-valence polarized 6-31G(d,p) and 6-31++G(d,p) basis sets have been considered for the computation of the molecular structure optimization, vibrational frequencies, thermodynamic properties and energies of the optimized structures. The density functional theory (DFT) result complements the experimental findings. The electronic properties, such as HOMO-LUMO energies and molecular electrostatic potential (MESP) are also performed. Mulliken population analysis on atomic charges is also calculated. The first order hyperpolarizability (βtotal) of this molecular system and related properties (β, μ and Δα) are calculated using DFT/B3LYP/6-31G (d,p) and B3LYP/6-311++G(d,p) methods. The thermodynamic functions (heat capacity, entropy and enthalpy) from spectroscopic data by statistical methods were also obtained for the range of temperature 50-1000 K.

  13. Vibrational properties of inclusion complexes: The case of indomethacin-cyclodextrin

    NASA Astrophysics Data System (ADS)

    Rossi, Barbara; Verrocchio, Paolo; Viliani, Gabriele; Scarduelli, Giorgina; Guella, Graziano; Mancini, Ines

    2006-07-01

    Vibrational properties of inclusion complexes with cyclodextrins are studied by means of Raman spectroscopy and numerical simulation. In particular, Raman spectra of the nonsteroidal, anti-inflammatory drug indomethacin undergo notable changes in the energy range between 1600 and 1700cm-1 when inclusion complexes with cyclodextrins are formed. By using both ab initio quantum chemical calculations and molecular dynamics, we studied how to relate such changes to the geometry of the inclusion process, disentangling single-molecule effects, from changes in the solid state structure or dimerization processes.

  14. Vibrational properties of inclusion complexes: the case of indomethacin-cyclodextrin.

    PubMed

    Rossi, Barbara; Verrocchio, Paolo; Viliani, Gabriele; Scarduelli, Giorgina; Guella, Graziano; Mancini, Ines

    2006-07-28

    Vibrational properties of inclusion complexes with cyclodextrins are studied by means of Raman spectroscopy and numerical simulation. In particular, Raman spectra of the nonsteroidal, anti-inflammatory drug indomethacin undergo notable changes in the energy range between 1600 and 1700 cm(-1) when inclusion complexes with cyclodextrins are formed. By using both ab initio quantum chemical calculations and molecular dynamics, we studied how to relate such changes to the geometry of the inclusion process, disentangling single-molecule effects, from changes in the solid state structure or dimerization processes.

  15. Vibrational Properties of High- Superconductors Levitated Above a Bipolar Permanent Magnetic Guideway

    NASA Astrophysics Data System (ADS)

    Liu, Lu; Wang, Jiasu

    2014-05-01

    A bipolar permanent magnetic guideway (PMG) has a unique magnetic field distribution profile which may introduce a better levitation performance and stability to the high- superconducting (HTS) maglev system. The dynamic vibration properties of multiple YBCO bulks arranged into different arrays positioned above a bipolar PMG and free to levitate were investigated. The acceleration and resonance frequencies were experimentally measured, and the stiffness and damping coefficients were evaluated for dynamic stability. Results indicate that the levitation stiffness is closely related to the field-cooling-height and sample positioning. The damping ratio was found to be low and nonlinear for the Halbach bipolar HTS-PMG system.

  16. 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.

  17. First-Principles Investigation of Vibrational Properties of CaTiO3 Crystal

    NASA Astrophysics Data System (ADS)

    Medeiros, Subenia; Araujo, Maeva

    2014-03-01

    The structural, electronic, vibrational, and optical properties of perovskite CaTiO3 in the cubic, orthorhombic, and tetragonal phase are calculated in the framework of density functional theory (DFT) with different exchange-correlation potentials by CASTEP package. The calculated band structure shows an indirect band gap of 1.88 eV at the Γ-R points in the Brillouin zone to the cubic structure, a direct band gap of 2.41 eV at the Γ- Γ points to the orthorhombic structure, and an indirect band gap of 2.31 eV at theM - Γ points to the tetragonal phase. I have concluded that the bonding between Ca and TiO2 is mainly ionic and that the TiO2 entities bond covalently. Unlike some perovskites the CaTiO3 does not exhibit a ferroelectric phase transition down to 4.2 K. It is still known that the CaTiO3 has a static dielectric constant that extrapolates to a value greater than 300 at zero temperature, and the dielectric response is dominated by low frequency (ν ~ 90cm-1) polar optical modes in which cation motion opposes oxygen motion. Our calculated lattice parameters, elastic constants, optical properties, and vibrational frequencies are found to be in good agreement with the available theoretical and experimental values. The results for the effective mass in the electron and hole carriers are also presented in this work.

  18. 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.

  19. 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

  20. Studying the influence of surface effects on vibration behavior of size-dependent cracked FG Timoshenko nanobeam considering nonlocal elasticity and elastic foundation

    NASA Astrophysics Data System (ADS)

    Ghadiri, Majid; Soltanpour, Mahdi; Yazdi, Ali; Safi, Mohsen

    2016-05-01

    Free transverse vibration of a size-dependent cracked functionally graded (FG) Timoshenko nanobeam resting on a polymer elastic foundation is investigated in the present study. Also, all of the surface effects: surface density, surface elasticity and residual surface tension are studied. Moreover, satisfying the balance condition between the nanobeam and its surfaces was discussed. According to the power-law distribution, it is supposed that the material properties of the FG nanobeam are varying continuously across the thickness. Considering the small-scale effect, the Eringen's nonlocal theory is used; accounting the effect of polymer elastic foundation, the Winkler model is proposed. For this purpose, the equations of motion of the FG Timoshenko nanobeam and boundary conditions are obtained using Hamilton's principle. To find the analytical solutions for equations of motion of the FG nanobeam, the separation of variables method is employed. Two cases of boundary conditions, i.e., simply supported-simply supported (SS) and clamped-clamped (CC) are investigated in the present work. Numerical results are demonstrating a good agreement between the results of the present study and some available cases in the literature. The emphasis of the present study is on investigating the effect of various parameters such as crack severity, crack position, gradient index, mode number, nonlocal parameter, elastic foundation parameter and nanobeam length. It is clearly revealed that the vibrational behavior of a FG nanobeam is depending significantly on these effects. Also, these numerical results can be serving as benchmarks for future studies of FG nanobeams.

  1. Vibrational Sum Frequency Spectroscopy on Polyelectrolyte Multilayers: Effect of Molecular Surface Structure on Macroscopic Wetting Properties.

    PubMed

    Gustafsson, Emil; Hedberg, Jonas; Larsson, Per A; Wågberg, Lars; Johnson, C Magnus

    2015-04-21

    Adsorption of a single layer of molecules on a surface, or even a reorientation of already present molecules, can significantly affect the surface properties of a material. In this study, vibrational sum frequency spectroscopy (VSFS) has been used to study the change in molecular structure at the solid-air interface following thermal curing of polyelectrolyte multilayers of poly(allylamine hydrochloride) and poly(acrylic acid). Significant changes in the VSF spectra were observed after curing. These changes were accompanied by a distinct increase in the static water contact angle, showing how the properties of the layer-by-layer molecular structure are controlled not just by the polyelectrolyte in the outermost layer but ultimately by the orientation of the chemical constituents in the outermost layers. PMID:25859709

  2. Role of surface vibrational properties on cooperative phenomena in spin-crossover nanomaterials

    NASA Astrophysics Data System (ADS)

    Mikolasek, Mirko; Félix, Gautier; Molnár, Gábor; Terki, Férial; Nicolazzi, William; Bousseksou, Azzedine

    2014-08-01

    The influence of surface/interface on the lattice dynamics of spin crossover nanoparticles has been investigated by a spring-ball model solved by Monte Carlo methods. The bond cohesion energy of the model has been extracted from Mössbauer spectroscopy measurements performed on the model compound Ni3[Fe(CN)6]. We show that the coupling between bulk and surface vibrational properties, which drastically affects the mechanical properties of the whole particle below a characteristic size, has a major impact on the phase stability of the particles. In the case of free surfaces, the Debye temperature decreases with the size and the first-order nature of the spin transition disappears. On the other hand, a hardening of the surface bonds leads to increasing particle stiffness with the size reduction. In this case, a persistence of the hysteretic behavior in the spin transition curve is also predicted in good agreement with previous theoretical and experimental results.

  3. Ligand effect on the NMR, vibrational and structural properties of tetra- and hexanuclear ruthenium hydrido clusters: a theoretical investigation.

    PubMed

    Del Rosal, I; Jolibois, F; Maron, L; Philippot, K; Chaudret, B; Poteau, R

    2009-03-28

    Structural and spectroscopic properties of tetranuclear ruthenium hydrido clusters, and to a less extent, of hexanuclear ruthenium hydrido clusters, are investigated theoretically. Some of these (H)(n)Ru(k)(L)(m) (k = 4, 6) clusters were experimentally synthesized and characterized. Non-existing structures are also considered in order to examine the role of ligands on their structure, vibrational spectra and (1)H NMR chemical shifts. The calculated properties are found in very good agreement with experimental data, when available. Beyond the intrinsic interest elicited by transition metal clusters, these compounds are also considered in this paper as relevant to diamagnetic ruthenium nanoparticles as well as building blocks of hcp surfaces, which is the ruthenium nanoparticle lattice. On the basis of the very good agreement between experiments and theory, the structural and spectroscopic properties of several model clusters are also predicted in order to bring additional data which may help to analyze the spectral signature of ruthenium nanoparticles. A particular emphasis is put on (1)H NMR, which is of high practical importance for characterizing the presence of hydrides in ruthenium clusters and nanoparticles. Several topics are discussed: the structural preference of surface hydrides for terminal-, edge-bridging or face-capping coordination modes, hydrides adsorption energies, the possible presence of interstitial hydrogen atoms, the dependence of (1)H chemical shifts on ligands and on electron counting. PMID:19274293

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

    PubMed

    Appalakondaiah, S; Vaitheeswaran, G; Lebègue, S

    2013-05-14

    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

  5. Temperature Dependent Electrical Properties of PZT Wafer

    NASA Astrophysics Data System (ADS)

    Basu, T.; Sen, S.; Seal, A.; Sen, A.

    2016-04-01

    The electrical and electromechanical properties of lead zirconate titanate (PZT) wafers were investigated and compared with PZT bulk. PZT wafers were prepared by tape casting technique. The transition temperature of both the PZT forms remained the same. The transition from an asymmetric to a symmetric shape was observed for PZT wafers at higher temperature. The piezoelectric coefficient (d 33) values obtained were 560 pc/N and 234 pc/N, and the electromechanical coupling coefficient (k p) values were 0.68 and 0.49 for bulk and wafer, respectively. The reduction in polarization after fatigue was only ~3% in case of PZT bulk and ~7% for PZT wafer.

  6. 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.

  7. First-principles study of structural, elastic, electronic, vibrational and thermodynamic properties of UN

    NASA Astrophysics Data System (ADS)

    Mei, Zhi-Gang; Stan, Marius; Pichler, Benjamin

    2013-09-01

    The structural, elastic, electronic, phonon and thermodynamic properties of UN are studied by density functional theory (DFT) within local-density approximation (LDA) and generalized gradient approximation (GGA), and GGA + U. The GGA calculations of the ground state structural and elastic properties of UN show an overall better agreement with experimental data compared to LDA or GGA + U. The melting temperature of UN (Tm) is estimated from the calculated elastic constant, with GGA predicting Tm = 2944 ± 300 K, in excellent agreement with experimental data. The calculated phonon dispersions of UN agree well with the low temperature measurements. Furthermore, the thermodynamic properties of UN are studied using quasiharmonic approximation by including both lattice vibrational and thermal electronic contributions. The predicted thermodynamic properties, such as enthalpy, entropy, Gibbs energy, heat capacity and thermal expansion coefficient, agree well with experimental data. The derived thermodynamic functions of UN are useful to the thermodynamic modeling of phase stabilities in UN-based materials. This study shows that the thermal electronic energy and entropy due to U 5f electrons are important to describe the free energy of UN, due to the metallic character of UN. The calculated thermodynamic properties also suggest that the anharmonic effects are less important in UN even at high-temperature.

  8. The vibrationally averaged, temperature-dependent structure of polyatomic molecules. I - CO2

    NASA Astrophysics Data System (ADS)

    Mawhorter, R. J.; Fink, M.; Archer, B. T.

    1983-07-01

    A new high-temperature nozzle has been added to our counting electron diffraction apparatus, enabling precise studies of the vibrationally averaged structure of molecules at temperatures between 300 and 1000 K. Our results for CO2 are compared with the harmonic theory and the recent variational wave function calculation of Kohl and Hilderbrandt. The new nozzle system is described, and differences between the data and the theories are discussed.

  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. 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.

  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. 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.

  13. 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.

  14. Vibrational properties of single-walled silver nanotubes studied from first principles

    NASA Astrophysics Data System (ADS)

    Yang, Aping; Li, Xiaowei; Guo, Ping

    2015-11-01

    The vibrational modes, especially the radial breathing modes (RBMs), of the single-walled silver nanotubes (SWSNTs) have been calculated by the first principles calculations. It is found that (1) the tip-suspended Ag (4,2) and Ag (6,3) tubes can also be potentially realized in future experiments, due to existence of a local minimum in the cohesive energies and string tension variation with their unit cell lengths. (2) The maximal frequencies of the SWSNTs are comparable to those of bulk silver, but its vibrational density of states is quite different. (3) Although the RBM frequencies of the SWSNTs depend on both of their tube diameters and chiral symmetries, they still approximately follow a linear variation law with the inverse tube diameters. (4) By investigating the stiffness coefficient of Ag (4,4) and Au (4,4) tubes, we have found that the Ag-Ag bond is stronger than the Au-Au ones. (5) The calculated first-order resonant Raman spectra are found to be sensitive to the chiral indices of SWSNTs, which may be useful in future experiment.

  15. Structural vibrations of buried land mines

    NASA Astrophysics Data System (ADS)

    Zagrai, Andrei; Donskoy, Dimitri; Ekimov, Alexander

    2005-12-01

    Buried landmines exhibit complex structural vibrations, which are dependent on interaction between soil and mines as well as on their respective properties. This paper presents experimental and theoretical studies of multimodal vibrations of buried mines and discusses the effects of burial depth and soil properties on dynamics of the soil-mine system. The two-dimensional model of the soil-mine system that accounts for soil-coupled mine's multiple vibration modes and spatial distribution of vibrations over the soil surface is introduced. The model was tested using experiments with the plastic mine simulant. The study reveals that the soil shear stiffness is one of the key governing parameters determining the resonance vibration frequency and the amplitude of the soil-mine system. Burial depth, soil moisture, and consolidation are among factors leading to the increase of the soil shear stiffness, therefore effectively influencing modal vibrations of buried mines.

  16. The evolution of the structural, vibrational and electronic properties of the cyclic ethers - on ring size. An ab initio study

    NASA Astrophysics Data System (ADS)

    Ford, Thomas A.

    2014-09-01

    The molecular structures, vibrational spectra and atomic charges of the alicyclic ethers containing from two to five carbon atoms have been determined by means of ab initio calculations, at the level of second order Møller-Plesset perturbation theory and using Dunning's augmented correlation-consistent polarized valence triple-zeta basis set. Two isomers of the oxetane, tetrahydrofuran and tetrahydropyran molecules have been identified and their relative energies determined. Structural properties, such as the COC bond angles and the CH bond lengths, are found to increase steadily with increasing ring size and with decreasing ionization energy. The mean CH2 stretching and bending wavenumbers exhibit the reverse behaviour, while the mean wavenumbers of the CH2 wagging and twisting modes follow the same trend as the structural features. The ring mode wavenumbers vary in a less regular way. The charges of the oxygen, α-carbon and axial and equatorial α- and β-hydrogen atoms also do not show systematic dependences on ring size or ionization energy. The trends in the values of these properties have been rationalized.

  17. Vibrational properties of epitaxial Bi4Te3 films as studied by Raman spectroscopy

    NASA Astrophysics Data System (ADS)

    Xu, Hao; Song, Yuxin; Pan, Wenwu; Chen, Qimiao; Wu, Xiaoyan; Lu, Pengfei; Gong, Qian; Wang, Shumin

    2015-08-01

    Bi4Te3, as one of the phases of the binary Bi-Te system, shares many similarities with Bi2Te3, which is known as a topological insulator and thermoelectric material. We report the micro-Raman spectroscopy study of 50 nm Bi4Te3 films on Si substrates prepared by molecular beam epitaxy. Raman spectra of Bi4Te3 films completely resolve the six predicted Raman-active phonon modes for the first time. Structural features and Raman tensors of Bi4Te3 films are introduced. According to the wavenumbers and assignments of the six eigenpeaks in the Raman spectra of Bi4Te3 films, it is found that the Raman-active phonon oscillations in Bi4Te3 films exhibit the vibrational properties of those in both Bi and Bi2Te3 films.

  18. 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

  19. 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.

  20. Elastic properties of self-supported circular thin copper films calculated from equilibrium thermal vibration.

    PubMed

    Chang, Hsi-Hung; Hwang, Chi-Chuan; Shen, Yue-Ling

    2011-06-01

    Thermomechanical vibration of ultrathin, self-supported copper films due to thermal fluctuations is studied via the molecular dynamics simulation at room temperature. The elastodynamic theory with pre-stress is adopted to extract the physical properties of the films by comparing with the molecular dynamics data. The edge-clamped circular films consist of several atomic layers of fcc copper with the [100] direction normal to the film surface. From the time-history trajectories of atoms and their Fourier frequency spectrums, it was found that the fundamental resonant frequency non-monotonically varies with the film thickness due to the existence of residual stress in the film. Multiple resonant modes are adopted for modulus calculation and residual stress determination. The value of Young's modulus increases with increasing thickness of the film and the residual stress decreases with increasing thickness. Thicker films exhibit less residual stress, indicating the equilibrium distance between copper atoms changes with the film thickness.

  1. 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.

  2. 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.

  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. Thermophysical Properties of Pore-confined Supercritical CO2 by Vibrating Tube Densimetry

    SciTech Connect

    Gruszkiewicz, Miroslaw {Mirek} S; Wesolowski, David J; Cole, David R

    2011-01-01

    Properties of fluids confined in pore systems are needed for modeling fluid flow, fluid-rock interactions, and changes in reservoir porosity. The properties of CO2-rich fluids are particularly relevant to geothermal heat mining using carbon dioxide instead of water. While manometric, volumetric, and gravimetric techniques have been used successfully to investigate adsorption of low-density subcritical vapors, the results have not been satisfactory at higher, liquid-like densities of supercritical fluids. Even if the requirements for high experimental accuracy in the neighborhood of the critical region were met, these methods are fundamentally unable to deliver the total adsorption capacity, since the properties (e.g. density) of the adsorbed phase are in general not known. In this work we utilize vibrating tube densimetry for the first time to measure the total amount of fluid contained within a mesoporous 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 cm-3, porosity 90%) that was synthesized inside Hastelloy U-tubes. Sorption and desorption of carbon dioxide on the same solid was measured at 35 C at pressures to 120 bar (density to 0.767 g cm-3). The results show total adsorption increasing monotonically with increasing pressure, unlike excess adsorption isotherms which show a maximum close to the critical density.

  5. Energetic, Structural, and Vibrational Properties of 4,4'-Methylenediphenyl Diisocyanate with Relevance for Adhesion.

    PubMed

    Ramírez, Max; Vargas, Jorge; Springborg, Michael

    2016-06-23

    Through a polymerization process, the monomer 4,4'-methylenediphenyl diisocyanate can participate in glueing, whereby strong covalent bonds between the monomer and the substrates that will be glued have to be formed. In the present work, we use density functional theory (DFT) calculations to study a group of properties that are important for the initial steps of this process and for its experimental characterization. We focus on energetic and structural properties of a single monomer of 4,4'-methylenediphenyl diisocyanate as obtained using different theoretical approaches. We demonstrate that the molecule is chiral and that for each chirality, three different structures, differing in the orientations of the isocyanate groups, can be identified. The molecule is soft against certain geometry transformations and can, accordingly, easily take a structure that is optimal for the formation of covalent bonds with a substrate. Infrared spectroscopy may be used in identifying these covalent bonds, and therefore, these spectra were calculated, and we identify the most relevant vibrations in this context. Finally, changes in the properties when the monomer was modified or when it was allowed to interact with other molecules were studied, too. PMID:27232061

  6. Energetic, Structural, and Vibrational Properties of 4,4'-Methylenediphenyl Diisocyanate with Relevance for Adhesion.

    PubMed

    Ramírez, Max; Vargas, Jorge; Springborg, Michael

    2016-06-23

    Through a polymerization process, the monomer 4,4'-methylenediphenyl diisocyanate can participate in glueing, whereby strong covalent bonds between the monomer and the substrates that will be glued have to be formed. In the present work, we use density functional theory (DFT) calculations to study a group of properties that are important for the initial steps of this process and for its experimental characterization. We focus on energetic and structural properties of a single monomer of 4,4'-methylenediphenyl diisocyanate as obtained using different theoretical approaches. We demonstrate that the molecule is chiral and that for each chirality, three different structures, differing in the orientations of the isocyanate groups, can be identified. The molecule is soft against certain geometry transformations and can, accordingly, easily take a structure that is optimal for the formation of covalent bonds with a substrate. Infrared spectroscopy may be used in identifying these covalent bonds, and therefore, these spectra were calculated, and we identify the most relevant vibrations in this context. Finally, changes in the properties when the monomer was modified or when it was allowed to interact with other molecules were studied, too.

  7. 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.

  8. Linear optical properties and their bond length dependence of yttrium bromide from ab initio and density functional theory calculations

    NASA Astrophysics Data System (ADS)

    Alipour, Mojtaba; Mohajeri, Afshan

    2011-08-01

    We have employed conventional ab initio and density functional theory methods to study the electronic properties such as the mean static dipole polarizability, α¯, anisotropy of the polarizability, Δ α, and dipole moment, μ, of yttrium bromide. The bond length dependence of properties is determined at different levels of theory and appropriate expansions around experimental internuclear distance have been presented. Moreover, the first and second geometrical derivatives for each property are quantified and their level of theory dependence has been analyzed. To study the effect of molecular rotation and vibration on the electronic properties, the rovibrational corrections have also been carried out. It is found that these corrections are less pronounced for considered properties of YBr. In all calculations, the electron correlation effects have been considered and discussed. The obtained results show that the electron correlation is more significant in the calculation of the mean and the anisotropy of dipole polarizability.

  9. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2011-12-01

    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 D2O and compare with experimental observations.

  11. The vibrational dependence of dissociative recombination: Cross sections for N2+

    NASA Astrophysics Data System (ADS)

    Guberman, Steven L.

    2013-09-01

    Theoretical ab initio calculations are reported of the cross sections for dissociative recombination of the lowest four excited vibrational levels of N_2^ + at electron energies from 0.001 to 1.0 eV. Rydberg vibrational levels contributing to the cross section structures are identified as are dissociative channels contributing more than 10-16 cm2 to the total cross sections. In contrast to the prior study of v = 0 (S. L. Guberman, J. Chem. Phys. 137, 074309 (2012)), which showed 2 3Πu to be the dominant dissociative channel, 43Πu is dominant for v = 1. Both 2 and 43Πu are major routes for dissociative recombination from v = 2-4. Other routes including 23 Σ _u^{+ }, 33Πu, 21Πu, 23Πg, 21 Σ _g^ +, 11Δg, and b^' 1} Σ _u^{+ } are significant in narrow energy ranges. The results show that minor dissociative routes, included here for N_2^ +, must be included in theoretical studies of other molecular ions (including the simplest ions H_2^ + and H_3^ +) if cross section agreement is to be found with future high resolution dissociative recombination experiments. The calculated predissociation lifetimes of the Rydberg resonances are used in a detailed comparison to two prior storage ring experiments in order to determine if the prior assumption of isotropic atomic angular distributions at "zero" electron energy is justified. The prior experimental assumption of comparable cross sections for v = 0-3 is shown to be the case at "zero" but not at nonzero electron energies. Circumstances are identified in which indirect recombination may be visualized as a firefly effect.

  12. Electronic, vibrational, and structural properties of thin and ultrathin films of carbon and bismuth

    NASA Astrophysics Data System (ADS)

    Merkulov, Vladimir Igorivich

    A number of techniques, including Raman scattering spectroscopy, high resolution electron energy loss spectroscopy (HREELS), transmission electron microscopy (TEM), Auger electron and x-ray photoemission spectroscopies (AES and XPS), were employed to investigate the electronic, vibrational, and structural properties of nanocrystalline carbon and liquid bismuth clusters, as well as diamondlike amorphous carbon films. Hydrogen-free, diamondlike amorphous carbon thin films with a wide range of tetrahedral bonding were studied using HREELS and Raman scattering in the visible and ultraviolet. The measurements provided direct evidence for the presence of spsp3-bonded C atoms in these materials. The experimental results were found to be in excellent agreement with theoretical predictions and contributed to an improved understanding of the mechanism by which the diamondlike fraction develops within the amorphous carbon network. HREELS studies of two dimensional, grahite-like carbon clusters were performed and indicated a semimetal to semiconductor transition as a function of particle size. The formation of an energy gap was observed for nanocrystallites smaller than ˜1nm estimated by using a novel thin annular detector and the dark-field mode of a scanning transmission electron microscope. Hydrogen adsorption was found to modify the electronic states, increasing the existing gap of the smaller semiconducting clusters and opening a gap in the case of larger metallic particles. Interference enhanced Raman scattering (IERS) measurements also showed the first evidence for changes in the phonon density of states of small carbon nanocrystallites. While a large number of elemental and compound semiconductors in bulk form become metallic upon melting due to changes in local atomic structure of the liquid state, in situ IERS studies of liquid Bi clusters suggested that for very small sizes this atomic structure transition does not occur. Changes in the vibrational spectra with the

  13. 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.

  14. Theoretical studies of electronic, vibrational, and magnetic properties of chemisorbed surfaces and nanoalloys

    NASA Astrophysics Data System (ADS)

    Alcantara Ortigoza, Marisol

    In this work we present a study of the geometric, electronic, vibrational and magnetic properties of several nanostructured systems for which experimental data call for a theoretical understanding. In order to investigate the effect of magnetic dipolar interactions on the magnetization of nanomagnets arranged in finite lattices, we utilize a phenomenological classical approach, which is based on the Landau-Lifshitz equation. Dipolar interactions lead to hysteretic behavior of the magnetization curves and established that the external field sweep rate, sample temperature, and shape anisotropy play a role in determining the specifics. Our results (derived from a classical approach) for magnets arranged in a square lattice suggest that stepped hysteresis curves do not have necessarily a quantum origin (quantum tunneling of the magnetization). We also find that in the square lattice small changes in the dipolar strength introduce sudden transitions in the magnetic hysteresis. For the examination of geometric vibrational and electronic structure of systems of interest, we turn to density functional theory (DFT), which is the leading technique for modeling nanoscale systems from first principles. We have applied DFT to either address some old queries of surface science, such as the dynamics of the CO-chemisorbed Cu(001) surface, or to contribute to the forefront of hydrogen-based economy through the comprehension of the growth and diffusion of Pt islets on Ru(0001), or to predict the geometric and electronic properties of materials to-be-created, as in the case of core-shell bimetallic nanoclusters. In the case of CO on Cu(001), although the bond has been considered to be weak enough so as to treat the adsorbate and substrate separately, our calculations are able to reproduce measurements and provide evidence that the dynamics of the molecule is influenced by the substrate and vice versa, as well as by intermolecular interactions. Taking into account the adsorbate

  15. Ab initio study of the structural, elastic, thermodynamic, electronic and vibration properties of TbMg intermetallic compound

    NASA Astrophysics Data System (ADS)

    Mogulkoc, Y.; Ciftci, Y. O.; Kabak, M.; Colakoglu, K.

    2014-07-01

    The structural, elastic, thermodynamic, electronic and vibrational properties of CsCl-type TbMg have been studied by performing ab initio calculations based on density functional theory using the Vienna Ab initio Simulation Package (VASP). The exchange correlation potential within the generalized-gradient approximation (GGA) of projector augmented wave (PAW) method is used. The calculated structural parameters, such as the lattice constant, bulk modulus, its pressure derivative, formation energy and second-order elastic constants are presented in this paper. The obtained results are compared with related experimental and theoretical studies. The electronic band calculations, total density of states (DOS), partial DOS and charge density are also presented. Formation enthalpy and Cauchy pressure are determined. In order to obtain more information the elastic properties such as Zener anisotropy factor, Poisson’s ratio, Young modulus, isotropic shear modulus, Debye temperature and melting point have been carried out. The elastic constants are calculated in zero and different pressure ranges (0-50 GPa) with bulk modulus. We have performed the thermodynamic properties of TbMg by using quasi-harmonic Debye model. The temperature and pressure variation of the volume, bulk modulus, and thermal expansion coefficient have been predicted over a pressure range of 0-25 GPa for of TbMg. Pressure dependence of the anisotropy factors, Young’s modulus, Poisson’s ratios, bulk modulus and axis compressibility of TbMg are presented along different directions and planes. Finally, the phonon dispersion curves are presented for TbMg.

  16. 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.

  17. Output-only identification of the modal and physical properties of structures using free vibration response

    NASA Astrophysics Data System (ADS)

    Gaviria, Carlos A.; Montejo, Luis A.

    2016-09-01

    The viability of a complete structural characterization of civil structures is explored and discussed. In particular, the identification of modal (i.e. natural frequencies, damping ratios and modal shapes) and physical properties (i.e. mass and stiffness) using only the structure's free decay response is studied. To accomplish this, modal analysis from free vibration response only (MAFVRO) and mass modification (MM) methodologies are engaged along with Wavelet based techniques for optimal signal processing and modal reconstruction. The methodologies are evaluated using simulated and experimental data. The simulated data are extracted from a simple elastic model of a 5 story shear building and from a more realistic nonlinear model of a RC frame structure. The experimental data are gathered from shake table test of a 2-story scaled shear building. Guidelines for the reconstruction procedure from the data are proposed as the quality of the identified properties is shown to be governed by adequate selection of the frequency bands and optimal modal shape reconstruction. Moreover, in cases where the structure has undergone damage, the proposed identification scheme can also be applied for preliminary assessment of structural health.

  18. 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).

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

    DOE PAGESBeta

    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 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

  20. 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.

  1. Thermodynamic properties and equation of state of fcc aluminum and bcc iron, derived from a lattice vibrational method

    NASA Astrophysics Data System (ADS)

    Jacobs, Michel H. G.; Schmid-Fetzer, Rainer

    2010-12-01

    We use a lattice vibrational technique to derive thermophysical and thermochemical properties of the pure elements aluminum and iron in pressure-temperature space. This semi-empirical technique is based on either the Mie-Grüneisen-Debye (MGD) approach or an extension of Kieffer's model to incorporate details of the phonon spectrum. It includes treatment of intrinsic anharmonicity, electronic effects based on the free electron gas model, and magnetic effects based on the Calphad approach. We show that Keane's equation of state for the static lattice is better suitable to represent thermodynamic data for aluminum from 1 bar to pressures in the multi-megabar region relative to Vinet's universal and the Birch-Murnaghan equation of state. It appears that the MGD and Mie-Grüneisen-Kieffer approach produce similar results, but that the last one better represents heat capacity below room temperature. For iron we show that the high temperature behavior of thermal expansivity can be explained within the Calphad approach by a pressure-dependent Curie temperature with a slope between -1 and 0 K/GPa.

  2. 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

    2014-05-01

    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.

  3. Studies of the molecular geometry, vibrational spectra, Frontier molecular orbital, nonlinear optical and thermodynamics properties of Aceclofenac by quantum chemical calculations

    NASA Astrophysics Data System (ADS)

    Suresh, S.; Gunasekaran, S.; Srinivasan, S.

    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.

  4. An ab initio investigation of vibrational, thermodynamic, and optical properties of Sc 2 AlC MAX compound

    NASA Astrophysics Data System (ADS)

    Ali, M. A.; Nasir, M. T.; Khatun, M. R.; Islam, A. K. M. A.; Naqib, S. H.

    2016-10-01

    The structural vibrational, thermodynamical, and optical properties of potentially technologically important, weakly coupled MAX compound, Sc2AlC are calculated using density functional theory (DFT). The structural properties of Sc2AlC are compared with the results reported earlier. The vibrational, thermodynamical, and optical properties are theoretically estimated for the first time. The phonon dispersion curve is calculated and the dynamical stability of this compound is investigated. The optical and acoustic modes are observed clearly. We calculate the Helmholtz free energy (F), internal energy (E), entropy (S), and specific heat capacity (Cv ) from the phonon density of states. Various optical parameters are also calculated. The reflectance spectrum shows that this compound has the potential to be used as an efficient solar reflector.

  5. Effects of Heme Electronic Structure and Distal Polar Interaction on Functional and Vibrational Properties of Myoglobin.

    PubMed

    Kanai, Yuki; Nishimura, Ryu; Nishiyama, Kotaro; Shibata, Tomokazu; Yanagisawa, Sachiko; Ogura, Takashi; Matsuo, Takashi; Hirota, Shun; Neya, Saburo; Suzuki, Akihiro; Yamamoto, Yasuhiko

    2016-02-15

    We analyzed the oxygen (O2) and carbon monoxide (CO) binding properties, autoxidation reaction rate, and FeO2 and FeCO vibrational frequencies of the H64Q mutant of sperm whale myoglobin (Mb) reconstituted with chemically modified heme cofactors possessing a variety of heme Fe electron densities (ρ(Fe)), and the results were compared with those for the previously studied native [Shibata, T. et al. J. Am. Chem. Soc. 2010, 132, 6091-6098], and H64L [Nishimura, R. et al. Inorg. Chem. 2014, 53, 1091-1099], and L29F [Nishimura, R. et al. Inorg. Chem. 2014, 53, 9156-9165] mutants in order to elucidate the effect of changes in the heme electronic structure and distal polar interaction contributing to stabilization of the Fe-bound ligand on the functional and vibrational properties of the protein. The study revealed that, as in the cases of the previously studied native protein [Shibata, T. et al. Inorg. Chem. 2012, 51, 11955-11960], the O2 affinity and autoxidation reaction rate of the H64Q mutant decreased with a decrease in ρ(Fe), as expected from the effect of a change in ρ(Fe) on the resonance between the Fe(2+)-O2 bond and Fe(3+)-O2(-)-like species in the O2 form, while the CO affinity of the protein is independent of a change in ρ(Fe). We also found that the well-known inverse correlation between the frequencies of Fe-bound CO (ν(CO)) and Fe-C (ν(FeC)) stretching [Li, X.-Y.; Spiro, T. G. J. Am. Chem. Soc. 1988, 110, 6024-6033] is affected differently by changes in ρ(Fe) and the distal polar interaction, indicating that the effects of the two electronic perturbations due to the chemical modification of a heme cofactor and the replacement of nearby amino acid residues on the resonance between the two alternative canonical forms of the FeCO fragment in the protein are slightly different from each other. These findings provide a new insight for deeper understanding of the functional regulation of the protein. PMID:26814981

  6. Hydrogen transfer in vibrationally relaxing benzoic acid dimers: Time-dependent density matrix dynamics and infrared spectra

    NASA Astrophysics Data System (ADS)

    Scheurer, Christoph; Saalfrank, Peter

    1996-02-01

    We employ time-dependent density matrix theory to characterize the concerted double-hydrogen transfer in benzoic acid dimers—the ``system''—embedded in their crystalline environment—the ``bath.'' The Liouville-von Neumann equation for the time evolution of the reduced nuclear density matrix is solved numerically, employing one- and two-dimensional models [R. Meyer and R. R. Ernst, J. Chem. Phys. 93, 5528 (1990)], the state representation for all operators and a matrix propagator based on Newton's polynomials [M. Berman, R. Kosloff, and H. Tal-Ezer, J. Phys. A 25, 1283 (1992)]. Dissipative processes such as environment-induced vibrational energy and phase relaxation, are accounted for within the Lindblad dynamical semigroup approach. The calculation of temperature-dependent relaxation matrix elements is based on a microscopic, perturbative theory proposed earlier [R. Meyer and R. R. Ernst, J. Chem. Phys. 93, 5528 (1990)]. For the evaluation of the dissipative system dynamics, we compute (i) time-dependent state populations, (ii) energy and entropy flow between system and bath, (iii) expectation values for the hydrogen transfer coordinate, (iv) characteristic dephasing times and (v) temperature-dependent infrared spectra, determined with a recently proposed method by Neugebauer et al. Various ``pure'' and ``thermal'' nonequilibrium initial states are considered, and their equilibration with the bath followed in time.

  7. Polarisation dependence of the squash mode in the extreme low frequency vibrational region of single walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Shen, Y.; Quirke, N.; Zerulla, D.

    2015-05-01

    There is considerable interest in the vibrational modes of carbon nanotubes as they can be used to determine interaction potentials. In particular, theory predicts the appearance of so called squash modes (SMs, with E2g symmetry representation) at very low frequencies. These SMs are expected to be extremely sensitive to environmental changes and thus ideal as nanoscale probes. Here, we report clear experimental evidence for the existence of SMs of ordered, dry, single walled carbon nanotube (SWNT) arrays with peaks as close as 18 cm-1 to the laser excitation. Furthermore, we confirm the theoretical predictions regarding the angular and polarisation dependent variations of the SM's intensity with respect to the excitation. Additionally, using both SM and radial breathing mode data, we unambiguously assign the chirality and diameter of the SWNTs in our sample.

  8. Dynamical properties of confined water nanoclusters: Simulation study of hydrated zeolite NaA: structural and vibrational properties.

    PubMed

    Demontis, Pierfranco; Gulín-González, Jorge; Jobic, Hervé; Masia, Marco; Sale, Roberto; Suffritti, Giuseppe B

    2008-08-01

    Water nanoclusters confined to zeolitic cavities have been extensively investigated by various experimental techniques. We report a series of molecular dynamics simulations at different temperatures and for water nanoclusters of different sizes in order to attempt an atomistic interpretation of the properties of these systems. The cavities of zeolite NaA are spherical in shape and about 1 nm in diameter and can host nanoclusters of water containing nearly up to 24 water molecules. A modified interaction potential, yielding a better reproduction of experimental hydration energy and water diffusivity across a number of different zeolites, is proposed. Molecular dynamics simulations reproduce the known experimental structural features obtained by X-ray diffraction. Variations of simulated vibrational IR and IINS spectra with temperature and size of nanoclusters are in good agreement with experiment. The simulated water nanoclusters in zeolite NaA are found to be too small to crystallize and, at low temperature, behave as amorphous ice, in agreement with recent experimental results for similar water nanoclusters in reverse micelles.

  9. 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.

  10. Temperature dependence of the magnetic and electrical properties of Permalloy/gadolinium/Permalloy thin films

    NASA Astrophysics Data System (ADS)

    Ranchal, R.; Aroca, C.; Maicas, M.; López, E.

    2007-09-01

    The magnetic and electrical properties of Permalloy/gadolinium/Permalloy (Py/Gd/Py) trilayers have been studied as a function of temperature by using vibrating sample magnetometer and transport measurements with current in plane configuration. The observed dependence of the magnetic moment with temperature can be explained by a paramagnetic contribution. Electrical measurements show that this contribution is originated by the formation of Gd1-xNix alloys at the Py/Gd interfaces because of the Ni diffusion. Despite the Ni diffusion, we find no evidence of amorphization from either the Py layer or the Py/Gd interfaces. We also obtain the Curie temperature of the Gd1-xNix alloys by the position of inflexion points in the resistance versus temperature curve.

  11. The Role of ZnP2 Nanoclusters in the Vibrational Properties of Cd x Zn(1 - x)P2 Solid Solutions

    NASA Astrophysics Data System (ADS)

    Shportko, K.; Shoukavaya, T.; Trukhan, V.; Baran, J.; Starik, S.; Venger, E.

    2016-09-01

    This study reports an analysis of the IR reflectance and Raman spectra of Cd x Zn(1 - x)P2 solid solutions. We have analyzed the effect of the doping of the CdP2 single crystal by the ZnP2 nanoclusters on the vibrational properties of studied samples: ɛ 0, ɛ inf, phonon frequencies, and strengths. These dependencies might be used as an alternative non-destructive way for the control of the Cd x Zn(1 - x)P2 composition. The obtained results show that variation of the concentration of ZnP2 nanoclusters opens a space to design the tailored material properties for the industrial applications.

  12. The Role of ZnP2 Nanoclusters in the Vibrational Properties of Cd x Zn(1 - x)P2 Solid Solutions.

    PubMed

    Shportko, K; Shoukavaya, T; Trukhan, V; Baran, J; Starik, S; Venger, E

    2016-12-01

    This study reports an analysis of the IR reflectance and Raman spectra of Cd x Zn(1 - x)P2 solid solutions. We have analyzed the effect of the doping of the CdP2 single crystal by the ZnP2 nanoclusters on the vibrational properties of studied samples: ε 0, ε inf, phonon frequencies, and strengths. These dependencies might be used as an alternative non-destructive way for the control of the Cd x Zn(1 - x)P2 composition. The obtained results show that variation of the concentration of ZnP2 nanoclusters opens a space to design the tailored material properties for the industrial applications. PMID:27659952

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

    PubMed

    Yan, Jia-An; Cruz, Mack A Dela; Cook, Brandon; Varga, Kalman

    2015-01-01

    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. Our results indicate strong electronic interlayer coupling, detail energetically possible stacking geometries, and provide a basis for interpretation of Raman spectra. PMID:26568454

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

    DOE PAGESBeta

    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 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

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

    PubMed Central

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

    2015-01-01

    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. Our results indicate strong electronic interlayer coupling, detail energetically possible stacking geometries, and provide a basis for interpretation of Raman spectra. PMID:26568454

  16. 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...

  17. 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.

  18. 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.

  19. Variational principle and vibration properties of functionally graded circular plate with temperature changes

    NASA Astrophysics Data System (ADS)

    Fan, Tao; Zou, Guangping

    2011-11-01

    In this paper, the variational principle of functionally graded circular plate is presented by the variational integral method taking temperature change into account. The vibration governing equation is illustrated, which will be benefit for the numerical simulation with finite element method in further investigations. The numerical results show that the natural frequency increases as the graded coefficient increases in the chosen domain. It can be observed that the vibration characteristics are influenced by the temperature changes obviously. Moreover, the natural frequency is larger for thicker FGM circular plates, while it is lower for thinner ones. Furthermore, the first four vibration mode shapes with different thickness of FGM circular plate are illustrated.

  20. Variational principle and vibration properties of functionally graded circular plate with temperature changes

    NASA Astrophysics Data System (ADS)

    Fan, Tao; Zou, Guangping

    2012-04-01

    In this paper, the variational principle of functionally graded circular plate is presented by the variational integral method taking temperature change into account. The vibration governing equation is illustrated, which will be benefit for the numerical simulation with finite element method in further investigations. The numerical results show that the natural frequency increases as the graded coefficient increases in the chosen domain. It can be observed that the vibration characteristics are influenced by the temperature changes obviously. Moreover, the natural frequency is larger for thicker FGM circular plates, while it is lower for thinner ones. Furthermore, the first four vibration mode shapes with different thickness of FGM circular plate are illustrated.

  1. Vibrational and optical properties of amorphous metals: Progress report and projected research, July 1, 1988--June 20, 1989

    SciTech Connect

    Lannin, J.S.

    1989-02-01

    This report covers progress and projected research in vibrational and optical properties of amorphous metals. Topics covered are: the setup and initiation of thin film deposition and analysis capabilities in ultrahigh vaccuum, Auger and LPS measurements on ion bombarded films of a-Ni/sub 95/Tb/sub 5/ films that have been studied by diffraction and inelastic neutron scattering measurements, and Raman scattering measurements on crystalline NiSi/sub 2/metals. (JL)

  2. 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.

  3. Length-dependence of flexural rigidity as a result of anisotropic elastic properties of microtubules

    SciTech Connect

    Li, C.; Ru, C.Q. . E-mail: c.ru@ualberta.ca; Mioduchowski, A.

    2006-10-27

    Unexplained length-dependence of flexural rigidity and Young's modulus of microtubules is studied using an orthotropic elastic shell model. It is showed that vibration frequencies and buckling load predicted by the accurate orthotropic shell model are much lower than that given by the approximate isotropic beam model for shorter microtubules, although the two models give almost identical results for sufficiently long microtubules. It is this inaccuracy of the isotropic beam model used by all previous researchers that leads to reported lower flexural rigidity and Young's modulus for shorter microtubules. In particular, much lower shear modulus and circumferential Young's modulus, which only weaken flexural rigidity of shorter microtubules, are responsible for the observed length-dependence of the flexural rigidity. These results confirm that longitudinal Young's modulus of microtubules is length-independent, and the observed length-dependence of the flexural rigidity and Young's modulus is a result of strongly anisotropic elastic properties of microtubules which have a length-dependent weakening effect on flexural rigidity of shorter microtubules.

  4. 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.

  5. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2015-03-01

    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 1H NMR and 13C 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.

  7. Determining the frequency dependence of elastic properties of fractured rocks

    NASA Astrophysics Data System (ADS)

    Ahrens, Benedikt; Renner, Jörg

    2016-04-01

    In the brittle crust, rocks often contain joints or faults on various length scales that have a profound effect on fluid flow and heat transport, as well as on the elastic properties of rocks. Improving the understanding of the effect of fractures and the role of stress state and heterogeneity along the fractures on elastic properties of rocks is potentially important for the characterization of deep geothermal reservoirs. Seismic surveys, typically covering a frequency range of about 1 to 1000 Hz, are a valuable tool to investigate fractured rocks but the extraction of fracture properties remains difficult. The elementary frequency-dependent interaction between fractured rock matrix and viscous pore fluids and the resulting effects on wave propagation require well-founded dispersion analyses of heterogeneous rocks. In this laboratory study, we investigate the stress dependence of the effective elastic properties of fractured reservoir rocks over a broad frequency range. To assess the effect of faults on the effective elastic properties, we performed cyclic axial loading tests on intact and fractured samples of Solnhofen limestone and Padang granodiorite. The samples contained an idealized fault, which was created by stacking two sample discs on top of each other that experienced various surface treatments to vary their roughness. The dynamic loading tests were conducted with frequencies up to 10 Hz and amplitudes reaching 10% of the statically applied stress. Simultaneously, P- and S-wave measurements were performed in the ultrasonic frequency range (above 100 kHz) with a total of 16 sensors, whose positioning above and below the samples guarantees a wide range of transmission and reflection angles. Preliminary results of static and dynamic elastic properties of intact Padang granodiorite show a pronounced increase in Young's moduli and Poisson's ratio with increasing axial stress. Stress relaxation is accompanied by a decrease of the modulus and the Poisson

  8. 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}.

  9. Diameter Dependence of the Transport Properties of Antimony Telluride Nanowires

    NASA Astrophysics Data System (ADS)

    Zuev, Yuri; Lee, Jin Sook; Park, Hongkun; Kim, Philip

    2010-03-01

    We report measurements of electronic, thermoelectric, and galvanometric properties of individual semimetallic single crystal antimony telluride (Sb2Te3) nanowires. Microfabricated heater and thermometer electrodes were used to probe the transport properties of the nanowires with diameters in the range of 22 - 95nm and temperatures in the range of 2 - 300K. Temperature dependent resistivity varies depending on nanowire diameter. Thermoelectric power (TEP) measurements indicate hole dominant diffusive thermoelectric generation, with an enhancement of the TEP for smaller diameter wires. The large surface-to-volume ratio of Sb2Te3 nanowires makes them an excellent platform to explore novel phenomena in this predicted topological insulator. We investigate mesoscopic magnetoresistance effects in magnetic fields both parallel and perpendicular to the nanowire axis.

  10. Tunable Spin-Dependent Properties of Zigzag Silicene Nanoribbons

    NASA Astrophysics Data System (ADS)

    Le, Nam B.; Huan, Tran Doan; Woods, Lilia M.

    2014-06-01

    Silicene zigzag nanoribbons are studied using ab initio simulation methods. We find novel structure-property relations influenced by several factors, such as the magnitude of the width, spin polarization, spin-orbit coupling, and extended topological defects. It is obtained that while defect-free silicene nanoribbons experience antiferromagnetic-ferromagnetic transition as a function of the width, all defective nanoribbons are ferromagnets. At the same time, the spin-orbit coupling role is significant as it leads to spin-dependent energy gaps in the electronic structure. The origin of edged spin polarization is also studied in terms of the balance between the exchange correlation and kinetic energy contributions. The uncovered unique spin-dependent properties may be useful for the application of silicene nanoribbons in spintronic applications.

  11. Study of the vibrational, dielectric and infrared properties of CdSiP2 via first principles

    NASA Astrophysics Data System (ADS)

    Lv, Zhen-Long; Cui, Hong-Ling; Wang, Hui; Li, Xiao-Hong; Ji, Guang-Fu

    2016-11-01

    CdSiP2is a promising nonlinear optical crystal for frequency conversion in the mid-IR spectral range. In this work, the vibrational, dielectric and infrared properties of CdSiP2 are studied by using density functional perturbation calculation. The Born effective charges of the constituent ions, the vibrational modes and the splitting of the longitudinal and transverse optical (LO-TO) frequencies at the Brillouin zone center are calculated and discussed. Its dielectric constant and dielectric spectra are also calculated, which reveals that electrons in CdSiP2 have a larger contribution to the dielectric constant than the lattice. The theoretically obtained birefringence Δn and the simulated infrared reflectance spectra agree well with the available experimental results.

  12. Influence of vibrations and rotations of diatomic molecules on their physical properties: I. Dipole moment and static dipole polarizability

    NASA Astrophysics Data System (ADS)

    Loukhovitski, Boris I.; Sharipov, Alexander S.; Starik, Alexander M.

    2016-06-01

    Electronic dipole moment and static polarizability functions for some diatomic molecules (H2, N2, O2, NO, OH, CO, CH, HF and HCl) that are important for combustion and atmospheric chemistry are calculated by using ab initio methods over a broad range of internuclear distances. Using the ab initio calculated data on the electric properties and potential energy functions, the effective values of dipole moment and static polarizability as well as the energy levels of these molecules in individual vibrational and rotational states until the dissociation threshold are determined. It is revealed that, for the ground electronic states of molecules under study, the excitation of molecule vibrations can affect the averaged dipole moment and static polarizability substantially, whereas the effect of excitation of the rotational states is less pronounced.

  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. The Field-Dependent Rheological Properties of Magnetorheological Grease Based on Carbonyl-Iron-Particles

    NASA Astrophysics Data System (ADS)

    Mohamad, N.; Mazlan, S. A.; Ubaidillah; Choi, Seung-Bok; Nordin, M. F. M.

    2016-09-01

    This paper presents dynamic viscoelastic properties of magnetorheological (MR) grease under variation of magnetic fields and magnetic particle fractions. The tests to discern the field-dependent properties are undertaken using both rotational and oscillatory shear rheometers. As a first step, the MR grease is developed by dispersing the carbonyl iron (CI) particles into grease medium with a mechanical stirrer. Experimental data are obtained by changing the magnetic field from 0 to 0.7 T at room temperature of 25 °C. It is found that a strong Payne effect limits the linear viscoelastic region of MR grease at strains above 0.1%. The results exhibit a high dynamic yield stress which is equivalent to Bingham plastic rheological model, and show relatively good MR effect at high shear rate of 2000 s-1. In addition, high dispersion of the magnetic particles and good thermal properties are proven. The results presented in this work directly indicate that MR grease is a smart material candidate that could be widely applicable to various fields including vibration control.

  16. The Field-Dependent Rheological Properties of Magnetorheological Grease Based on Carbonyl-Iron-Particles

    NASA Astrophysics Data System (ADS)

    Mohamad, N.; Mazlan, S. A.; Ubaidillah; Choi, Seung-Bok; Nordin, M. F. M.

    2016-09-01

    This paper presents dynamic viscoelastic properties of magnetorheological (MR) grease under variation of magnetic fields and magnetic particle fractions. The tests to discern the field-dependent properties are undertaken using both rotational and oscillatory shear rheometers. As a first step, the MR grease is developed by dispersing the carbonyl iron (CI) particles into grease medium with a mechanical stirrer. Experimental data are obtained by changing the magnetic field from 0 to 0.7 T at room temperature of 25 °C. It is found that a strong Payne effect limits the linear viscoelastic region of MR grease at strains above 0.1%. The results exhibit a high dynamic yield stress which is equivalent to Bingham plastic rheological model, and show relatively good MR effect at high shear rate of 2000 s‑1. In addition, high dispersion of the magnetic particles and good thermal properties are proven. The results presented in this work directly indicate that MR grease is a smart material candidate that could be widely applicable to various fields including vibration control.

  17. Temperature dependence of thermodynamic and electrical properties of CuIrRhS4

    NASA Astrophysics Data System (ADS)

    Ito, Masakazu; Ebisu, Shuji; Nagata, Shoichi

    2016-05-01

    We have investigated the thermodynamic and electrical properties of spinel CuIrRhS4. The temperature (T) dependence of the electrical resistivity (ρ) shows metallic behaviour defined as ∂ ρ / ∂ T > 0, in the range of 5 ≤ T ≤ 300 K. The T dependence of thermal conductivity, κ(T), has a broad peak resulting from the Umklapp process at 35 K and increases gradually above 80 K with increasing T. κ(T) can be reproduced by the combination of the usual Debye model and the localized-vibrations hopping model. Thermoelectric power, S(T), changes from negative to positive at 32 K and gradually increases with increasing T. The positive value of S(T) is due to carrier diffusion, which shows a hole-like band dispersion at the Fermi level. On the other hand, the negative value originates from phonon drag and variable-range hopping. We also estimated the T dependence of the dimensionless figure of merit, ZT, from ρ(T) , κ(T), and S(T).

  18. Quantum chemical vibrational study, molecular property, FTIR, FT-Raman spectra, NBO, HOMO-LUMO energies and thermodynamic properties of 1-methyl-2-phenyl benzimidazole

    NASA Astrophysics Data System (ADS)

    Karnan, M.; Balachandran, V.; Murugan, M.; Murali, M. K.

    2014-09-01

    The solid phase FT-IR and FT-Raman spectra of 1-methyl-2-phenyl benzimidazole (MPBZ) have been recorded in the condensed state. In this work, experimental and theoretical study on the molecular structure, quantum chemical calculations of energies and vibrational wavenumbers of MPBZ is presented. The vibrational frequencies of the title compound were obtained theoretically by DFT/B3LYP calculations employing the standard 6-311+G(d,p) and 6-311++G(d,p) basis set for optimized geometry and were compared with Fourier transform infrared spectrum (FTIR) in the region of 4000-400 cm-1 and with Fourier transform Raman spectrum in the region of 4000-100 cm-1. Complete vibrational assignments, analysis and correlation of the fundamental modes for the title compound were carried out. The vibrational harmonic frequencies were scaled using scale factor, yielding a good agreement between the experimentally recorded and the theoretically calculated values. The study is extended to calculate the HOMO-LUMO energy gap, NBO, mapped molecular electrostatic potential (MEP) surfaces, polarizability, Mulliken charges and thermodynamic properties of the title compound.

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

    NASA Astrophysics Data System (ADS)

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

    2004-11-01

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

  20. 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.

  1. 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

  2. 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

  3. Size-dependent pyroelectric properties of gallium nitride nanowires

    NASA Astrophysics Data System (ADS)

    Zhang, Jin; Wang, Chengyuan

    2016-04-01

    The size scale effect on the pyroelectric properties is studied for gallium nitride (GaN) nanowires (NWs) based on molecular dynamics simulations and the theoretical analysis. Due to the significant influence of the surface thermoelasticity and piezoelectricity at the nanoscale, the pyroelectric coefficient of GaN NWs is found to depend on the cross-sectional size. This size-dependent pyroelectric coefficient of GaN NWs together with the size-dependent dielectric constant reported in our previous study is employed to study the pyroelectric potential of GaN NWs subjected to heating. The results show that the size scale effect is significant for thin NWs (cross-sectional size in nanometers) and may raise the pyroelectric potential of GaN NWs by over 10 times. Such a size scale effect on the pyroelectric properties of NWs originates from the influence of thermoelasticity, piezoelectricity, and dielectricity at the nanoscale and decreases with increasing cross-section of GaN NWs. It is expected that the present study may have strong implication in the field of energy harvesting at the nanoscale, as pyroelectricity offers a new avenue to the design of novel nanogenerators.

  4. Electronic and vibrational properties of ultrasmall single-walled carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Li, Zhaoming

    A single-walled carbon nanotube (SWCN) is a hollow cylinder of a single shell carbon atoms. The smallest SWCNs that can ever be manipulated are 4 angstroms in diameter, which are grown by pyrolysis of hydrocarbon molecules in one-dimensional channels of zeolite single crystals (Tang, 1998). These carbon nanotubes are mono-sized and parallel in alignment. They offer the opportunity to study the intrinsic anisotropic physical properties of 4 A SWCNs in the form of macroscopic samples. The followed experimental results presented in the thesis are intimately connected with the successful fabrication of 0.4-nm SWCNs. In Chapter 3, I present the measurements of polarized optical absorption spectra. Three possible structures: (5, 0), (4, 2), and (3, 3) contribute to three bands at 1.37, 2.1, and 3.1 eV in optical absorption spectra. The direct correspondence between chiralities and absorption bands is identified by density functional calculations. In Chapter 4, I develop a symmetry-adapted lattice-dynamical model for SWCNs, which can calculate the phonon dispersions efficiently for any nanotube chirality. The model is applicable, but not limited to 0.4-nm SWCNs. The programming codes are included in the Appendix. In Chapter 5, I show that features of the resonant Raman spectrum can be assigned to van Hove singularities in calculated phonon density of states. In the low-frequency region, two peaks at 510 and 550 cm -1 are attributed to the radial breathing modes of the (4, 2) and (5, 0) tubes. After removing the zeolite framework, the radial breathing mode frequencies downshift by ˜10 cm-1. The electronic properties of 0.4-nm SWCNs can be modified by adding electrons one by one to their discrete electronic states through Li doping. In particular, the tube zeolite composite exhibits very high lithium affinity. The Li doped 0.4-nm SWCNs are candidates of high temperature superconductors in view of the superconductivity in pure 0.4-nm SWCNs below 15 K. In Chapter 6, I

  5. Hydration dependent biomechanical properties of the corneal stroma.

    PubMed

    Hatami-Marbini, Hamed; Etebu, Ebitimi

    2013-11-01

    The cornea is responsible for about seventy percent of refractive power of the eye and transmits more than ninety percent of the incident light. The refractive power and transparency of the cornea are largely contingent upon active maintenance of its precise curvature and highly regular microstructure. The biomechanical properties of the cornea are mainly derived from the stromal layer. Over past decades, many computational models have been proposed to predict the corneal behavior in normal and/or diseased state. The predictions of these numerical methods strongly depend on accurate description of corneal mechanical properties. The present study used unconfined compression technique to characterize the dependence of corneal material parameters on thickness variations due to hydration/dehydration. A series of unconfined compression tests was performed on porcine corneal buttons and stress relaxation response of the samples was obtained. A transversely isotropic biphasic model was used to analyze experimental measurements at each ramp-and-hold step. The in-plane Young's modulus, out-of-plane (transverse) Young's modulus, and permeability coefficient of the samples were determined as a function of average thickness. The average thickness variation due to swelling (or dehydration) was between 0.69 mm and 1.27 mm. It was found that corneal material parameters depend strongly on the tissue thickness (hydration). In particular, the in-plane elastic modulus increased with decreasing the thickness (p < 0.05) and the permeability coefficient decreased with decreasing the thickness (p < 0.05). Furthermore, it was observed that although the out-of-plane modulus was almost constant as the average thickness varied between 1.07 mm and 1.27 mm, it increased with tissue thickness outside this range (p < 0.05). The findings of this study provide important information on biomechanical properties of corneal stroma and are useful in computational simulations of the cornea.

  6. Dependence of sinusoidal electric field effect on neuronal morphological properties

    NASA Astrophysics Data System (ADS)

    Wei, Xile; Yin, Xiaowei; Lu, Meili; Yi, Guosheng; Wang, Jiang

    2015-04-01

    In this paper, the neuronal firing patterns under extracellular sinusoidal electric field (EF) are investigated based on a reduced two-compartment model with focus on the effects of morphological and internal coupling parameters. We observe that the neuron can exhibit bursting, synchronous firing and subthreshold oscillation depending on EF amplitude A and frequency f. Furthermore, neuronal firing properties change obviously over a range of morphological parameter p. As p increases, the firing region expands first and then diminishes gradually until it disappears in the observed (A, f) parameter space and the transition from bursting to synchronous firing is also markedly distinct. Meanwhile, the morphological parameter also has significant effects on the EF threshold for triggering neuronal spikes. Unlike morphological parameter, though the internal coupling conductance gc can also induce some changes in firing behavior and EF threshold, it cannot qualitatively change neuronal dynamical properties. All these results demonstrate that neuronal morphology plays a crucial role in neuronal responses to sinusoidal EF.

  7. Age-dependence of intracranial viscoelastic properties in living rats.

    PubMed

    Shulyakov, Alexander V; Cenkowski, Stefan S; Buist, Richard J; Del Bigio, Marc R

    2011-04-01

    To explore the effect of maturation on intracranial mechanical properties, viscoelastic parameters were determined in 44 live rats at ages 1-2, 10-12, 21, 56-70, and 180 days using instrumented indentation. With the dura mater intact, the apparent modulus of elasticity, the indentation modulus, and viscous behavior were measured in vivo, as well as 1 h after death. In a separate group of 25 rats, brain water, and protein content were determined. A significant increase of the elastic and indentation moduli beginning at 10-12 days after birth and continuing to 180 days was observed. The creep behavior decreased in the postnatal period and stabilized at 21 days. Changes in intracranial biomechanical properties corresponded to a gradual decrease of brain water, and an increase in total protein content, including glial fibrillary acidic protein, myelin basic protein, and neurofilament light chain. Elastic properties were not significantly different comparing the live and dead states. However, there were significant postmortem changes in viscous behavior. Viscoelastic properties of living rat intracranial contents are shown to be age dependent, reflecting the physical and biochemical changes during postnatal development. This may be important for understanding why young and mature brains respond differently in situations of brain trauma and hydrocephalus.

  8. Anisotropic bias dependent transport property of defective phosphorene layer

    PubMed Central

    Umar Farooq, M.; Hashmi, Arqum; Hong, Jisang

    2015-01-01

    Phosphorene is receiving great research interests because of its peculiar physical properties. Nonetheless, no systematic studies on the transport properties modified due to defects have been performed. Here, we present the electronic band structure, defect formation energy and bias dependent transport property of various defective systems. We found that the defect formation energy is much less than that in graphene. The defect configuration strongly affects the electronic structure. The band gap vanishes in single vacancy layers, but the band gap reappears in divacancy layers. Interestingly, a single vacancy defect behaves like a p-type impurity for transport property. Unlike the common belief, we observe that the vacancy defect can contribute to greatly increasing the current. Along the zigzag direction, the current in the most stable single vacancy structure was significantly increased as compared with that found in the pristine layer. In addition, the current along the armchair direction was always greater than along the zigzag direction and we observed a strong anisotropic current ratio of armchair to zigzag direction. PMID:26198318

  9. 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. PMID:26595327

  10. AlN bandgap temperature dependence from its optical properties

    NASA Astrophysics Data System (ADS)

    Silveira, E.; Freitas, J. A.; Schujman, S. B.; Schowalter, L. J.

    2008-08-01

    In the present work we report on the AlN gap energy temperature dependence studied through the optical properties of high-quality large bulk AlN single crystals grown by a sublimation-recondensation technique. The cathodoluminescence, transmission/absorption as well as optical reflectance measurements at low temperature show a clear feature at about 6.03 eV, which could be attributed to the free exciton A. Even using a rather thick sample it was possible to observe the absorption due to the free exciton A in this energy range due to its large binding energy. We followed the temperature 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.

  11. 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.

  12. Vibrational density of states of triphenylene based discotic liquid crystals: dependence on the length of the alkyl chain.

    PubMed

    Krause, Christina; Zorn, Reiner; Emmerling, Franziska; Falkenhagen, Jana; Frick, Bernhard; Huber, Patrick; Schönhals, Andreas

    2014-04-28

    The vibrational density of states of a series of homologous triphenylene-based discotic liquid crystals HATn (n = 5, 6, 8, 10, 12) depending on the length of the aliphatic side chain is investigated by means of inelastic neutron scattering. All studied materials have a plastic crystalline phase at low temperatures, followed by a hexagonally ordered liquid crystalline phase at higher temperatures and a quasi isotropic phase at the highest temperatures. The X-ray scattering pattern for the plastic crystalline phase of all materials shows a sharp Bragg reflection corresponding to the intercolumnar distance in the lower q-range and a peak at circa 17 nm(-1) related to intracolumnar distances between the cores perpendicular to the columns as well as a broad amorphous halo related to the disordered structure of the methylene groups in the side chains in the higher q-range. The intercolumnar distance increases linearly with increasing chain length for the hexagonal columnar ordered liquid crystalline phase. A similar behaviour is assumed for the plastic crystalline phase. Besides n = 8 all materials under study exhibit a Boson peak. With increasing chain length, the frequency of the Boson peak decreases and its intensity increases. This can be explained by a self-organized confinement model. The peaks for n = 10, 12 are much narrower than for n = 5, 6 which might imply the transformation from a rigid system to a softer one with increasing chain length. Moreover the results can also be discussed in the framework of a transition from an uncorrelated to a correlated disorder with increasing n where n = 8 might be speculatively considered as a transitional state.

  13. Assessment of long-range corrected and conventional DFT functional for the prediction of second--order NLO properties and other molecular properties of N-(2-cyanoethyl)-N-butylaniline--a vibrational spectroscopy study.

    PubMed

    Anitha, K; Balachandran, V

    2015-07-01

    Vibrational spectral analysis and quantum chemical computations based on density functional theory have been performed on the N-(2-cyanoethyl)-N-butylaniline. The geometry, structural properties, intermolecular hydrogen bond, and harmonic vibrational frequencies of the title molecule have been investigated with the help of DFT (B3LYP) and LC-DFT (CAM-B3LYP) method. Molecular electrostatic potential (MEP) have been performed. The various intramolecular interactions have been exposed by natural bond orbital analysis. The distribution of atomic charges and bending of natural hybrid orbitals also reflect the presence of intramolecular hydrogen bonding. Global reactivity and local reactivity descriptors of the title molecule have been calculated. The analysis of the electron density of HOMO and LUMO gives an idea of the delocalization and low value of energy gap indicated the electron transport in the molecule and thereby NLO activity. The effect of solvent on second-order NLO properties has been studied using polarized continuum model (PCM) in the tetrahydrofuran (THF) solution. The solvent leads to a slight enhancement of the NLO responses for the studied complexes relevant to their NLO responses in gas phase. The electronic absorption spectra were investigated by the TDDFT methods. The frequency-dependent first hyperpolarizabilities of the N-(2-cyanoethyl)-N-butylaniline were also evaluated. The (1)H and (13)C NMR chemical shifts have been calculated by gauge-indepedent atomic orbital (GIAO) method with B3LYP/6-311++G(d, p) approach.

  14. 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.

  15. Mechanical properties of fibroblasts depend on level of cancer transformation.

    PubMed

    Efremov, Yu M; Lomakina, M E; Bagrov, D V; Makhnovskiy, P I; Alexandrova, A Y; Kirpichnikov, M P; Shaitan, K V

    2014-05-01

    Recently, it was revealed that tumor cells are significantly softer than normal cells. Although this phenomenon is well known, it is connected with many questions which are still unanswered. Among these questions are the molecular mechanisms which cause the change in stiffness and the correlation between cell mechanical properties and their metastatic potential. We studied mechanical properties of cells with different levels of cancer transformation. Transformed cells in three systems with different transformation types (monooncogenic N-RAS, viral and cells of tumor origin) were characterized according to their morphology, actin cytoskeleton and focal adhesion organization. Transformation led to reduction of cell spreading and thus decreasing the cell area, disorganization of actin cytoskeleton, lack of actin stress fibers and decline in the number and size of focal adhesions. These alterations manifested in a varying degree depending on type of transformation. Force spectroscopy by atomic force microscopy with spherical probes was carried out to measure the Young's modulus of cells. In all cases the Young's moduli were fitted well by log-normal distribution. All the transformed cell lines were found to be 40-80% softer than the corresponding normal ones. For the cell system with a low level of transformation the difference in stiffness was less pronounced than for the two other systems. This suggests that cell mechanical properties change upon transformation, and acquisition of invasive capabilities is accompanied by significant softening.

  16. Search for the Multiwavelength AGN Properties in Dependence on Environment

    NASA Astrophysics Data System (ADS)

    Vavilova, Iryna; Chesnok, Nadya; Melnyk, Olga

    We present new results on the research of isolated AGNs and quasars which are located in regions with the low density environment. Our sample of AGNs was compiled at the basis of the 2MIG Catalog (2MASS Isolated Galaxies, Karachentseva et al., Bull. SAO RAS, 2010) and Catalog of AGNs by Veron+ 2006. The 2MIG Catalog' galaxies (N=3227) were chosen by Karachentseva's isolation criterion, stellar magnitude Ks= 4,0 -12,0 and angle diameters a¿ 30', effective catalog depth -6000 km/s. Our sample of isolated AGNs contains 48 objects as well as the sample of galaxies by Mrk type (N=40) from 2MIG catalog was compiled separately. We analyze the main physical properties of AGNs from these samples in comparison with environment using the isolation parameter as the distance to neighbors (Vavilova et al., Astron. Nachr., 2009). Additionally, for isolated galaxies of Mrk type we calculated their masses by Eddington limit formula (Chesnok et al., AIP, 2009) as well as we considered the spectral properties of isolated AGNs chosen from SDSS catalogue. Altogether our sample of isolated AGNs is presented by the objects having different manifestory properties in IR, visual, UV, X-ray and radio ranges of the electromagnetic waves that allows us to consider it as the unique laboratory for the AGNs study n dependence on the environment.

  17. 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

  18. 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

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

    PubMed

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

    2009-12-28

    The low-frequency (omega<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 chi(")(omega) of lysozyme/water and lysozyme/sugar/water solutions at a concentration of 40 wt % with the chi(") 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 (omega<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

  20. The Dependence of Bar Fraction on Galaxy Properties

    NASA Astrophysics Data System (ADS)

    Erwin, Peter

    2009-05-01

    I present an analysis of how the fraction of galaxies with bars depends on galaxy properties, using the optical bar classifications of the RC3 catalog and data from the literature. The most striking result is a strong anti-correlation between bars and galaxy mass: the more massive a galaxy is, the less likely it is to host a bar. The trend is strongest when rotation velocity is used, which suggests that the halo mass might be the most important factor. For example, almost 90% of early-type spirals with Vrot < 150 km/s are barred; but the fraction drops to 40% by the time Vrot > 300 km/s. Bar fractions are systematically lower for S0 galaxies, even when the mass dependence is taken into account. I find no dependence of bar fraction on gas mass fraction, which may put constraints on models where high gas fractions are either necessary for bar persistence, or enhance bar weakening and destruction.

  1. Pressure effects on the vibrational properties of α-Bi(2)O(3): an experimental and theoretical study.

    PubMed

    Pereira, A L J; Gomis, O; Sans, J A; Pellicer-Porres, J; Manjón, F J; Beltran, A; Rodríguez-Hernández, P; Muñoz, A

    2014-06-01

    We report an experimental and theoretical high-pressure study of the vibrational properties of synthetic monoclinic bismuth oxide (α-Bi(2)O(3): ), also known as mineral bismite. The comparison of Raman scattering measurements and theoretical lattice-dynamics ab initio calculations is key to understanding the complex vibrational properties of bismite. On one hand, calculations help in the symmetry assignment of phonons and to discover the phonon interactions taking place in this low-symmetry compound, which shows considerable phonon anticrossings; and, on the other hand, measurements help to validate the accuracy of first-principles calculations relating to this compound. We have also studied the pressure-induced amorphization (PIA) of synthetic bismite occurring around 20 GPa and showed that it is reversible below 25 GPa. Furthermore, a partial temperature-induced recrystallization (TIR) of the amorphous sample can be observed above 20 GPa upon heating to 200°C, thus evidencing that PIA at room temperature occurs because of the inability of the α phase to undergo a phase transition to a high-pressure phase. Raman scattering measurements of the TIR sample at room temperature during pressure release have been performed. The interpretation of these results in the light of ab initio calculations of the candidate phases at high pressures has allowed us to tentatively attribute the TIR phase to the recently found high-pressure hexagonal HPC phase and to discuss its lattice dynamics.

  2. GEOMETRY, TIME DEPENDENT AND FAILURE PROPERTIES OF HUMAN MENISCAL ATTACHMENTS

    PubMed Central

    Hauch, Karen N.; Villegas, Diego F.; Donahue, Tammy L. Haut

    2009-01-01

    Meniscectomies have been shown to lead to osteoarthritis and the success of meniscal replacements remains questionable. It has been suggested that the success of a meniscal replacement is dependent on several factors, one of which is the secure fixation and firm attachment of the replacement to the tibial plateau at the horn locations. To aid in the development of meniscal replacements, the objectives of the current study were to determine the time-dependent and failure properties of human meniscal attachments. In contrast to the time-dependent tests, during uniaxial failure testing a charge-coupled video camera was used to document the local strain and linear modulus distribution across the surface of the attachments. The lateral attachments were statistically smaller in cross-sectional area and longer than the medial attachments. The anterior attachments were statistically longer and had a smaller cross-sectional area than the posterior attachments. From the stress relaxation tests, the load and stress relaxation rates of the medial anterior attachment were statistically greater than the medial posterior attachment. There were no significant differences in the creep, structural properties or the ultimate stress between the different attachments. Ultimate strain varied between attachments as well as along the length of the attachment. Ultimate strain in the meniscus region (10.4±6.9%) and mid-substance region (12.7±16.4%) was smaller than the bony insertion region (32.2±21.5%). The lateral and anterior attachments were also found to have statistically greater strain than the medial and posterior attachments, respectively. The linear modulus was statistically weaker in the bony insertion region (69.7±33.7 MPa) compared to the meniscus region (153±123 MPa) and mid-substance region (195±121 MPa). Overall the anterior attachments (169±130 MPa) were also found to be statistically stronger than the posterior attachments (90.8±64.9 MPa). These results can be used

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

    PubMed

    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

    2010-08-25

    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 C(60) 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

  4. 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

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

    PubMed

    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

    2010-08-25

    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 C(60) 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

  6. 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.

  7. Development of a time-dependent numerical model for the assessment of non-stationary pharyngoesophageal tissue vibrations after total laryngectomy.

    PubMed

    Hüttner, Björn; Luegmair, Georg; Patel, Rita R; Ziethe, Anke; Eysholdt, Ulrich; Bohr, Christopher; Sebova, Irina; Semmler, Marion; Döllinger, Michael

    2015-01-01

    Laryngeal cancer due to, e.g., extensive smoking and/or alcohol consumption can necessitate the excision of the entire larynx. After such a total laryngectomy, the voice generating structures are lost and with that the quality of life of the concerning patients is drastically reduced. However, the vibrations of the remaining tissue in the so called pharyngoesophageal (PE) segment can be applied as alternative sound generator. Tissue, scar, and geometric aspects of the PE-segment determine the postoperative substitute voice characteristic, being highly important for the future live of the patient. So far, PE-dynamics are simulated by a biomechanical model which is restricted to stationary vibrations, i.e., variations in pitch and amplitude cannot be handled. In order to investigate the dynamical range of PE-vibrations, knowledge about the temporal processes during substitute voice production is of crucial interest. Thus, time-dependent model parameters are suggested in order to quantify non-stationary PE-vibrations and drawing conclusions on the temporal characteristics of tissue stiffness, oscillating mass, pressure, and geometric distributions within the PE-segment. To adapt the numerical model to the PE-vibrations, an automatic, block-based optimization procedure is applied, comprising a combined global and local optimization approach. The suggested optimization procedure is validated with 75 synthetic data sets, simulating non-stationary oscillations of differently shaped PE-segments. The application to four high-speed recordings is shown and discussed. The correlation between model and PE-dynamics is ≥ 97%.

  8. 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.

  9. 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

  10. 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)

  11. 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.

  12. Depth Dependence of Shear Properties in Articular Cartilage

    NASA Astrophysics Data System (ADS)

    Buckley, Mark; Gleghorn, Jason; Bonassar, Lawrence; Cohen, Itai

    2007-03-01

    Articular cartilage is a highly complex and heterogeneous material in its structure, composition and mechanical behavior. Understanding these spatial variations is a critical step in designing replacement tissue and developing methods to diagnose and treat tissue affected by damage or disease. Existing techniques in particle image velocimetry (PIV) have been used to map the shear properties of complex materials; however, these methods have yet to be applied to understanding shear behavior in cartilage. In this talk, we will show that confocal microscopy in conjunction with PIV techniques can be used to determine the depth dependence of the shear properties of articular cartilage. We will show that the shear modulus of this tissue varies by over an order of magnitude over its depth, with the least stiff region located about 200 microns from the surface. Furthermore, our data indicate that the shear strain profile of articular cartilage is sensitive to both the degree of compression and the total applied shear strain. In particular, we find that cartilage strain stiffens most dramatically in a region 200-500 microns below the surface. Finally, we will describe a physical model that accounts for this behavior by taking into account the local buckling of collagen fibers just below the cartilage surface and present second harmonic generation (SHG) imaging data addressing the collagen orientation before and after shear.

  13. pH-Dependent Optical Properties of Synthetic Fluorescent Imidazoles

    PubMed Central

    Berezin, Mikhail Y.; Kao, Jeff; Achilefu, Samuel

    2010-01-01

    An imidazole moiety is often found as an integral part of fluorophores in a variety of fluorescent proteins and many such proteins possess pH dependent light emission. In contrast, synthetic fluorescent compounds with incorporated imidazoles are rare and have not been studied as pH probes. In this report, the richness of imidazole optical properties, including pH sensitivity, was demonstrated via a novel imidazole-based fluorophore 1H-imidazol-5-yl-vinyl-benz[e]indolium. Three species corresponding to protonated, neutral and deprotonated imidazoles were identified in the broad range of pH 1-12. The absorption and emission bands of each species were assigned by comparative spectral analysis with synthesized mono- and di-N-methylated fluorescent imidazole analogues. pKa analysis in the ground and the excited states showed photoacidic properties of the fluorescent imidazoles due to the excited state proton transfer (ESPT). This effect was negligible for substituted imidazoles. The assessment of a pH sensitive center in the imidazole ring revealed the switching of the pH sensitive centers from 1-N in the ground state to 3-N in the excited state. The effect was attributed to the unique kind of the excited state charge transfer (ESCT) resulting in a positive charge swapping between two nitrogens. PMID:19212987

  14. 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.

  15. 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.

  16. Crystal structure, vibrational studies, optical properties and DFT calculations of 2-amino-5-diethyl-aminopentanium tetrachlorocadmate (II).

    PubMed

    Baklouti, Yosra; chaari, Najla; Feki, Habib; Chniba-Boudjada, Nassira; Zouari, Fatma

    2015-02-01

    Single crystals of a new organic-inorganic compound (C9H24N2) CdCl4 were grown by the slow evaporation technique and characterized by X-ray diffraction, infrared absorption Raman spectroscopy scattering, optical absorption, differential scanning calorimetry (DSC) analysis and dielectric measurements. The title compound belongs to the orthorhombic space group Pbca with the following unit cell parameters: a=11.397(7), b=13.843(4), c=22.678(5)Å and Z=8. In crystal structure, the tetrachlorocadmate anion is connected to organic cations through N-H⋯Cl hydrogen bonds. Theoretical calculations were performed using density functional theory (DFT) with the B3LYP/LanL2DZ level of theory for studying the molecular structure and vibrational spectra of the title compound. Good consistency is found between the calculated results and the experimental structure, IR, and Raman spectra. The detailed interpretation of the vibrational modes was carried out on the basis on our DFT calculations as primary source of assignment and by comparison with spectroscopic studies of similar compounds. The optical properties were investigated by optical absorption and show three bands at 300, 329 and 513 nm. PMID:25311521

  17. 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.

  18. 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.

  19. Real-space pseudopotential study of vibrational properties and Raman spectra in Si-Ge core-shell nanocrystals.

    PubMed

    Bobbitt, N Scott; Chelikowsky, James R

    2016-03-28

    We examine the vibrational properties and Raman spectra of Si-Ge core-shell nanostructures using real-space pseudopotentials constructed within density functional theory. Our method uses no empirical parameters, unlike many popular methods for predicting Raman spectra for nanocrystals. We find the dominant features of the Raman spectrum for the Si-Ge core-shell structure to be a superposition of the Raman spectra of the Ge and Si nanocrystals with optical peaks around 300 and 500 cm(-1), respectively. We also find a Si-Ge "interface" peak at 400 cm(-1). The Ge shell causes the Si core to expand from the equilibrium structure. This strain induces significant redshift in the Si contribution to the vibrational and Raman spectra, while the Ge shell is largely unstrained and does not exhibit this shift. We find that the ratio of peak heights is strongly related to the relative size of the core and shell regions. This finding suggests that Raman spectroscopy may be used to characterize the size of the core and shell in these structures. PMID:27036430

  20. Electronic transport and atomic vibrational properties of semiconducting (Mg{sub 2}{sup 119}Sn) thin film.

    SciTech Connect

    Sahoo, B.; Adeagbo, W. A.; Stromberg, F.; Keune, W.; Schuster, E.; Peters, R.; Entel, P.; Luttjohann, S.; Gondorf, A.; Sturhahn, W.; Zhao, J.; Toellner, T.S.; Alp, E.E.; X-Ray Science Division; Univ. of Duisburg-Essen

    2006-12-26

    A polycrystalline Mg{sub 2}Sn thin film has been prepared by thermal co-evaporation in ultrahigh vacuum of Mg and Sn onto a naturally oxidized Si(100) substrate at -140 C. The structure of the sample was characterized by X-ray diffraction (XRD) and {sup 119}Sn conversion electron M{umlt o}ssbauer spectroscopy (CEMS). The semiconducting property of the Mg{sub 2}Sn thin film was confirmed by electrical resistance, magnetoresistance, Hall-effect and infrared spectroscopy measurements, and a value of {approx}0.2 eV was found for the electronic gap energy. The {sup 119}Sn-projected partial vibrational density of states (VDOS), g(E), has been measured by nuclear resonant inelastic X-ray scattering (NRIXS) of 23.878 keV synchrotron radiation. Together with g(E), other thermodynamic quantities such as the probability of recoilless absorption (f-factor), the average kinetic energy per Sn atom, the average force constant, and the vibrational entropy per Sn atom are obtained. The partial VDOS of both elements (Mg and Sn) has been calculated theoretically and reasonable agreement with the measured {sup 119}Sn-projected VDOS is observed. g(E) is characterized by a phonon energy gap ranging from {approx}17 to {approx}21 meV.

  1. Vibrational spectra, optical properties, NBO and HOMO-LUMO analysis of L-Phenylalanine L-Phenylalaninium Perchlorate: DFT calculations.

    PubMed

    Elleuch, Nabil; Ben Ahmed, Ali; Feki, Habib; Abid, Younes; Minot, Christian

    2014-01-01

    In this work, we report a combined experimental and theoretical study of a nonlinear optical material, L-Phenylalanine L-Phenylalaninium Perchlorate. Single crystals of the title compound have been grown by slow evaporation of an aqueous solution at room temperature. Theoretical calculations were preceded by redetermination of the crystal X-ray structure. The compound crystallizes in the non-centro symmetric space group P2(1)2(1)2(1) of the orthorhombic system. The FT-IR and Raman spectra of the crystal were recorded and analyzed. The density functional theory (DFT) computations have been performed at B3LYP/6-31G(d) level to derive equilibrium geometry, vibrational wavenumbers, intensity and NLO properties. All observed vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our DFT calculations as a primary source of attribution and also by comparison with the previous results for similar compounds. Natural bond orbital analysis was carried out to demonstrate the various inter-and intramolecular interaction that are responsible of the stabilization of the compound. The lowering of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap appears to be the cause of its enhanced charge transfer interaction leading to high NLO activity.

  2. 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.

  3. 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.

  4. Vibration isolating properties of uncentralized squeeze-film damper bearings supporting a flexible rotor

    SciTech Connect

    Cookson, R.A.; Kossa, S.S.

    1981-10-01

    An analytic approach to the study of uncentralized squeeze-film damper bearings in terms of nondimensional system parameters is presented. A theoretical analysis and experimental results demonstrate the ability of the bearing to reduce vibration amplitude and transmitted force produced by simple unbalance in the rotor or nearness to a critical speed. Four simultaneous nonlinear differential equations are developed to reach a steady state solution from a nondimensional form of the equations of motion. Predictions are made and compared with results from tests with a flexible rotor using various journals and outer squeeze-film rings during rotational speeds up to 17,000 rpm. Results are diagrammed and photographs of the orbits are presented. The close match between the predicted orbits of the disk and journal centers with the experimental data indicates that the theoretical method employed yields an accurate description of the true situation.

  5. 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.

  6. First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Ga

    NASA Astrophysics Data System (ADS)

    Yildirim, A.; Koc, H.; Deligoz, E.

    2012-03-01

    The structural, elastic, electronic, optical, and vibrational properties of the orthorhombic Pd2Ga compound are investigated using the norm-conserving pseudopotentials within the local density approximation in the frame of density functional theory. The calculated lattice parameters have been compared with the experimental values and found to be in good agreement with these results. The second-order elastic constants and the other relevant quantities, such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocity, and Debye temperature, have been calculated. It is shown that this compound is mechanically stable after analysing the calculated elastic constants. Furthermore, the real and imaginary parts of the dielectric function and the optical constants, such as the optical dielectric constant and the effective number of electrons per unit cell, are calculated and presented. The phonon dispersion curves are derived using the direct method. The present results demonstrate that this compound is dynamically stable.

  7. 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.

  8. 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.

  9. Vibrational spectroscopy of cast Si used to fabricate solar cells: microscopic properties of nitrogen and oxygen impurities

    NASA Astrophysics Data System (ADS)

    Zhang, Haoxiang; Stavola, Michael; Seacrist, Mike

    2012-02-01

    Cast Si with grain sizes from a few mm to a few cm is commonly used for the fabrication of solar cells. Nitrogen impurities are introduced into cast Si by the SiNx coating of the crucible used for casting. Much is known about N and O centers in single-crystal Si used in microelectronics [1]. We have used vibrational; spectroscopy to probe the concentration and defect configurations of nitrogen centers in cast Si used to fabricate solar cells. The interaction of N with O impurities that are present has also been investigated. The dominant N center in cast Si is a N-N interstitial pair. N-O complexes are also formed. Which defect complexes are present depends on the impurity content of the multi-crystalline Si sample, which can vary widely, and its thermal history. [1] H. Ch. Alt and H. E. Wagner, J. Appl. Phys. 106, 103511 (2009) and the references contained therein..

  10. 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.

  11. Structural, vibrational, and thermodynamic properties of ordered and disordered Ni1-xPtx alloys from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Shang, S. L.; Wang, Y.; Kim, D. E.; Zacherl, C. L.; Du, Y.; Liu, Z. K.

    2011-04-01

    In terms of first-principles phonon calculations and the quasiharmonic approach, the structural, vibrational, and thermodynamic properties have been investigated for the ordered and disordered Ni1-xPtx alloys, with the main focus being on disordered Ni0.5Pt0.5. To gain insight into the disordered alloys, we use special quasirandom structures (SQSs) and demonstrate their capabilities in predicting (i) the bond-length distributions, (ii) the phonon spectra, and (iii) the elastic stiffness constants of the disordered alloys. It is found that the Pt-Pt atomic pairs possess the longest bond lengths relative to the Ni-Pt and Ni-Ni ones in the disordered alloys, the predicted force constants indicate that the Pt-Pt bond is stiffer when compared to the Ni-Pt and the Ni-Ni ones for both the ordered and disordered alloys, and the phonon density of states of the disordered alloys are similar to the broadened versions of the ordered cases. Based on the results of the ordered and disordered alloys, a slightly positive deviation from Vegard's law is found for the volume variation of Ni1-xPtx, and correspondingly, a negative deviation is predicted for the change of bulk modulus. With increasing Pt content, the bulk modulus derivative relative to pressure increases approximately linearly, whereas the magnetic moment decreases. In addition, the SQS-predicted relative energies (enthalpies of formation) for the disordered Ni1-xPtx are also compared to cluster expansion predictions. As an application of the finite temperature thermodynamic properties, the phase transition between the ordered L10 and the disordered Ni0.5Pt0.5 is predicted to be 755 ± 128 K, which agrees reasonably well with the measurement ˜900 K, demonstrating that the driving force of the phase transition stems mainly from the configurational entropy rather than the vibrational entropy.

  12. Unique Length-Dependent Biophysical Properties of Repetitive DNA.

    PubMed

    Huang, Ji; Delaney, Sarah

    2016-05-12

    Expansion of a trinucleotide repeat (TNR) sequence is the molecular signature of several neurological disorders. The formation of noncanonical structures by the TNR sequence is proposed to contribute to the expansion mechanism. Furthermore, it is known that the propensity for expansion increases with repeat length. In this work, we use calorimetry to describe the thermodynamic parameters (ΔH, TΔS, and ΔG) of the noncanonical stem-loop hairpins formed by the TNR sequences (CAG)n and (CTG)n, as well as the canonical (CAG)n/(CTG)n duplexes, for n = 6-14. Using a thermodynamic cycle, we calculated the same thermodynamic parameters describing the process of converting from noncanonical stem-loop hairpins to a canonical duplex. In addition to these thermodynamic analyses, we used spectroscopic techniques to determine the rate at which the noncanonical structures convert to duplex and the activation enthalpy ΔH(⧧) describing this process. We report that the thermodynamic parameters of unfolding the stem-loop (CTG)n and (CAG)n hairpins, along with the thermodynamic and kinetic properties of hairpin to duplex conversion, do not proportionally correspond to the increase in length, but rather show a unique pattern that depends on whether the sequence has an even or odd number of repeats. PMID:27115707

  13. 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.

  14. Radiosensitizing Properties of Bortezomib Depend on Therapeutic Schedule

    SciTech Connect

    Labussiere, Marianne; Pinel, Sophie; Vandamme, Marc; Plenat, Francois; Chastagner, Pascal

    2011-03-01

    Purpose: To investigate the influence of the bortezomib (BTZ) on malignant glioma radiosensitivity in two xenograft models. Methods and Materials: For TCG3 and U87 models, we evaluated the antitumor activity of BTZ, radiotherapy, and BTZ plus radiothearapy according to two therapeutic schedules: a 'nonfractionated' schedule corresponding to a single dose of treatment per week, and a 'fractionated' schedule corresponding to the same weekly dose divided into 5 fractions. Treatments influence on proliferation and apoptosis indexes, cell cycle distribution, and nuclear factor-{kappa}B pathway were explored. Results: The radiosensitizing properties of BTZ observed with the nonfractionated schedule were lost with the fractionated schedule. Bortezomib-mediated radiosensitization was associated with an increased apoptosis response and major changes in cell proliferation, but the nuclear factor-{kappa}B pathway was not involved. Most of the cellular effects induced by BTZ when tumors received a single irradiation were cancelled out if radiotherapy was fractionated. Conclusion: The influence of BTZ on glioma radiosensitivity seems to depend on the treatment fractionation schedule, emphasizing the need to clarify the mechanisms underlying BTZ's radiosensitizing effects before further clinical trials are initiated.

  15. Effect of magnetism on the vibrational properties of the Ni-Cu alloy: a first-principles study

    NASA Astrophysics Data System (ADS)

    de La Pena-Seaman, Omar; Bustamante-Romero, Ivan; Heid, Rolf; Bohnen, Klaus-Peter

    2013-03-01

    We have studied the lattice dynamical properties of the Ni1-xCux magnetic alloy within the framework of density functional perturbation theory, using a mixed-basis pseudopotential method and the virtual crystal approximation for modeling the alloy. The system has been investigated for both non-magnetic (NM) and ferromagnetic (FM) phases. The performance of LDA and GGA exchange-correlation functionals on the properties under study was analyzed. The structural optimization for each magnetic phase, NM and FM, in the full range of concentrations (0 <= x <= 1) was performed. By studying the electronic structure and its evolution as a function of x, we determined the FM-NM phase transition at x ~ 0 . 45 . The calculated full phonon dispersion for NM and FM phases are compared between each other and with experimental data available in the literature at different concentrations. In addition, a detailed analysis of the force constants average coupling was performed, finding a clear signature of the magnetism effects on the vibrational properties for the Ni-Cu alloy. This research was supported by PROMEP/103.5/12/4367 under project BUAP-PTC-299

  16. Comparative study of time-dependent effects of 4 and 8 Hz mechanical vibration at infrasound frequency on E. coli K-12 cells proliferation.

    PubMed

    Martirosyan, Varsik; Ayrapetyan, Sinerik

    2015-01-01

    The aim of the present work is to study the time-dependent effects of mechanical vibration (MV) at infrasound (IS) frequency at 4 and 8 Hz on E. coli K-12 growth by investigating the cell proliferation, using radioactive [(3)H]-thymidine assay. In our previous work it was suggested that the aqua medium can serve as a target through which the biological effect of MV on microbes could be realized. At the same time it was shown that microbes have mechanosensors on the surface of the cells and can sense small changes of the external environment. The obtained results were shown that the time-dependent effects of MV at 4 and 8 Hz frequency could either stimulate or inhibit the growth of microbes depending from exposure time. It more particularly, the invention relates to a method for controlling biological functions through the application of mechanical vibration, thus making it possible to artificially control the functions of bacterial cells, which will allow us to develop method that can be used in agriculture, industry, medicine, biotechnology to control microbial growth.

  17. Comparative study of time-dependent effects of 4 and 8 Hz mechanical vibration at infrasound frequency on E. coli K-12 cells proliferation.

    PubMed

    Martirosyan, Varsik; Ayrapetyan, Sinerik

    2015-01-01

    The aim of the present work is to study the time-dependent effects of mechanical vibration (MV) at infrasound (IS) frequency at 4 and 8 Hz on E. coli K-12 growth by investigating the cell proliferation, using radioactive [(3)H]-thymidine assay. In our previous work it was suggested that the aqua medium can serve as a target through which the biological effect of MV on microbes could be realized. At the same time it was shown that microbes have mechanosensors on the surface of the cells and can sense small changes of the external environment. The obtained results were shown that the time-dependent effects of MV at 4 and 8 Hz frequency could either stimulate or inhibit the growth of microbes depending from exposure time. It more particularly, the invention relates to a method for controlling biological functions through the application of mechanical vibration, thus making it possible to artificially control the functions of bacterial cells, which will allow us to develop method that can be used in agriculture, industry, medicine, biotechnology to control microbial growth. PMID:24725172

  18. Synthesis, crystal structure, conformational and vibrational properties of 6-acetyl-2,2-dimethyl-chromane

    NASA Astrophysics Data System (ADS)

    Lizarraga, Emilio; Gil, Diego M.; Echeverría, Gustavo A.; Piro, Oscar E.; Catalán, César A. N.; Ben Altabef, Aída

    2014-06-01

    The 6-acetyl-2,2-dimethyl-chromane compound was synthesized and characterized by IR, Raman, UV-Visible and 1H 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 1H 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.

  19. 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.

  20. Studies on growth, thermal, optical, vibrational properties and hyperpolarizability of a complex orthonitroaniline with picric acid

    NASA Astrophysics Data System (ADS)

    Anandhi, S.; Shyju, T. S.; Gopalakrishnan, R.

    2010-11-01

    The present article reports the growth of single crystals of a complex Orthonitroaniline with picric acid (2[C 6H 6N 2O 2]·C 6H 2(NO 2) 3OH) (ONAP) by solution growth (slow evaporation) method at room temperature. Single crystal XRD, UV-vis spectral analysis and TGA/DTA studies were carried out. FT-IR and Raman spectra were recorded to explore information of the functional groups. The high-resolution X-ray diffraction curve reveals the internal structural low angle boundaries. The PL spectrum of the title compound shows green emission. Dielectric behaviour was investigated at 33 and 70 °C. The dipole moment and first-order hyperpolarizability ( β) values were evaluated by using Gaussian 98 W software package with the help of B3LYP the density functional theory (DFT) method. The possible modes of vibrations are theoretically predicted by factor group analysis. The mechanical stability of the grown crystal was tested with Vicker's microhardness tester and the work hardening coefficient of the grown material was estimated.

  1. 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.

  2. 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.

  3. Hydration effects on the structural and vibrational properties of yttrium aluminosilicate glasses for in situ radiotherapy.

    PubMed

    Malik, Jahangir; Tilocca, Antonio

    2013-11-21

    The performances of silicate glasses as containment matrices or vectors of radioactive ions in nuclear waste storage and in situ radiotherapy are influenced by the effect of interstitial water on the glass durability. In order to assess how hydration determines changes to atomistic structural features which control the glass degradation, we have carried out molecular dynamics simulations of a typical yttrium aluminosilicate (YAS) glass employed in radiotherapy, incorporating different water contents. The analysis of the models allows us to discuss the way in which hydroxyl groups are distributed in the glass structure and modify or disrupt the aluminosilicate glass network. Hydration affects the silicate and aluminate connectivity to a different extent, resulting in a different degree of disruption (depolymerization) of the Si and Al network. The simulations also highlight a strong tendency of all hydrated compositions to form Y(3+)- and OH(-)-rich domains, separated from the aluminosilicate matrix. The implications of these structural effects for the durability and ion release behavior of the glass are discussed, as well as the vibrational signatures of the various hydrous species identified in the models. PMID:24206236

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. 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.

  9. Crystalline indole at high pressure: chemical stability, electronic, and vibrational properties.

    PubMed

    Citroni, Margherita; Costantini, Barbara; Bini, Roberto; Schettino, Vincenzo

    2009-10-15

    Vibrational and electronic spectra of crystalline indole were measured up to 25.5 GPa at room temperature in a diamond anvil cell. In particular, Fourier transform infrared (FTIR) spectra in the mid-infrared region and two-photon excitation profiles and fluorescence spectra in the region of the HOMO-LUMO transitions were obtained. The analysis of the FTIR spectra revealed a large red-shift of the N-H stretching mode with increasing pressure, indicating the strengthening of the H-bond between the NH group and the pi electron density of nearest neighbor molecules. The frequencies of four vibronic bands belonging to the (1)L(a) and (1)L(b) systems were obtained as a function of pressure. Comparison with literature data shows that the crystal acts as a highly polar environment with regard to the position of the (1)L(b) origin and of the fluorescence maximum, which are largely red-shifted with respect to the gas phase or to solutions in apolar solvents. A large, and increasing with pressure, frequency difference between the (1)L(b) origin and the blue edge of the fluorescence spectrum suggests that the emitting state is (1)L(a), that is known to be more stabilized than (1)L(b) by dipolar relaxation. Crystalline indole was found to be very stable with respect to pressure-induced reactivity. Only traces of a reaction product, containing saturated C-H bonds, are detected after a full compression-decompression cycle. In addition, differently from many unsaturated compounds at high pressure, irradiation with light matching a two-photon absorption for a HOMO-LUMO transition has no enhancing effect on reactivity. The chemical stability of indole at high pressure is ascribed to the crystal structure, where nearest neighbor molecules, formig H-bonds, are not in a favorable position to react, while reaction between equivalent molecules, for which a superposition of the pi electron clouds would be possible, is hindered by H-bonded molecules. Consistently, no excimer emission was

  10. Skeletal site-specific effects of whole body vibration in mature rats: from deleterious to beneficial frequency-dependent effects.

    PubMed

    Pasqualini, Marion; Lavet, Cédric; Elbadaoui, Mohamed; Vanden-Bossche, Arnaud; Laroche, Norbert; Gnyubkin, Vasily; Vico, Laurence

    2013-07-01

    Whole body vibration (WBV) is receiving increasing interest as an anti-osteoporotic prevention strategy. In this context, selective effects of different frequency and acceleration magnitude modalities on musculoskeletal responses need to be better defined. Our aim was to investigate the bone effects of different vibration frequencies at constant g level. Vertical WBV was delivered at 0.7 g (peak acceleration) and 8, 52 or 90 Hz sinusoidal vibration to mature male rats 10 min daily for 5 days/week for 4 weeks. Peak accelerations measured by skin or bone-mounted accelerometers at L2 vertebral and tibia crest levels revealed similar values between adjacent skin and bone sites. Local accelerations were greater at 8 Hz compared with 52 and 90 Hz and were greater in vertebra than tibia for all the frequencies tested. At 52 Hz, bone responses were mainly seen in L2 vertebral body and were characterized by trabecular reorganization and stimulated mineral apposition rate (MAR) without any bone volume alteration. At 90 Hz, axial and appendicular skeletons were affected as were the cortical and trabecular compartments. Cortical thickness increased in femur diaphysis (17%) along with decreased porosity; trabecular bone volume increased at distal femur metaphysis (23%) and even more at L2 vertebral body (32%), along with decreased SMI and increased trabecular connectivity. Trabecular thickness increased at the tibia proximal metaphysis. Bone cellular activities indicated a greater bone formation rate, which was more pronounced at vertebra (300%) than at long bone (33%). Active bone resorption surfaces were unaffected. At 8 Hz, however, hyperosteoidosis with reduced MAR along with increased resorption surfaces occurred in the tibia; hyperosteoidosis and trend towards decreased MAR was also seen in L2 vertebra. Trabecular bone mineral density was decreased at femur and tibia. Thus the most favorable regimen is 90 Hz, while deleterious effects were seen at 8 Hz. We concluded that

  11. Skeletal site-specific effects of whole body vibration in mature rats: from deleterious to beneficial frequency-dependent effects.

    PubMed

    Pasqualini, Marion; Lavet, Cédric; Elbadaoui, Mohamed; Vanden-Bossche, Arnaud; Laroche, Norbert; Gnyubkin, Vasily; Vico, Laurence

    2013-07-01

    Whole body vibration (WBV) is receiving increasing interest as an anti-osteoporotic prevention strategy. In this context, selective effects of different frequency and acceleration magnitude modalities on musculoskeletal responses need to be better defined. Our aim was to investigate the bone effects of different vibration frequencies at constant g level. Vertical WBV was delivered at 0.7 g (peak acceleration) and 8, 52 or 90 Hz sinusoidal vibration to mature male rats 10 min daily for 5 days/week for 4 weeks. Peak accelerations measured by skin or bone-mounted accelerometers at L2 vertebral and tibia crest levels revealed similar values between adjacent skin and bone sites. Local accelerations were greater at 8 Hz compared with 52 and 90 Hz and were greater in vertebra than tibia for all the frequencies tested. At 52 Hz, bone responses were mainly seen in L2 vertebral body and were characterized by trabecular reorganization and stimulated mineral apposition rate (MAR) without any bone volume alteration. At 90 Hz, axial and appendicular skeletons were affected as were the cortical and trabecular compartments. Cortical thickness increased in femur diaphysis (17%) along with decreased porosity; trabecular bone volume increased at distal femur metaphysis (23%) and even more at L2 vertebral body (32%), along with decreased SMI and increased trabecular connectivity. Trabecular thickness increased at the tibia proximal metaphysis. Bone cellular activities indicated a greater bone formation rate, which was more pronounced at vertebra (300%) than at long bone (33%). Active bone resorption surfaces were unaffected. At 8 Hz, however, hyperosteoidosis with reduced MAR along with increased resorption surfaces occurred in the tibia; hyperosteoidosis and trend towards decreased MAR was also seen in L2 vertebra. Trabecular bone mineral density was decreased at femur and tibia. Thus the most favorable regimen is 90 Hz, while deleterious effects were seen at 8 Hz. We concluded that

  12. Size-dependent dynamic pull-in instability of vibrating electrically actuated microbeams based on the strain gradient elasticity theory

    NASA Astrophysics Data System (ADS)

    Sedighi, Hamid M.

    2014-02-01

    This paper presents the impact of vibrational amplitude on the dynamic pull-in instability and fundamental frequency of actuated microbeams by introducing the second order frequency-amplitude relationship. The nonlinear governing equation of microbeam predeformed by an electric force including the fringing field effect, based on the strain gradient elasticity theory is considered. The predicted results of the strain gradient elasticity theory are compared with the outcomes that arise from the classical and modified couple stress theory. The influences of basic nondimensional parameters on the pull-in instability as well as the natural frequency are investigated by a powerful asymptotic approach namely the Parameter Expansion Method (PEM). It is demonstrated that two terms in series expansions are sufficient to produce an acceptable solution of the microstructure. The phase portrait of the microstructure shows that by increasing the actuation voltage parameter, the stable center point loses its stability and coalesces with unstable saddle node.

  13. 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.

  14. 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.

  15. A density-functional study on the electronic and vibrational properties of layered antimony telluride

    NASA Astrophysics Data System (ADS)

    Stoffel, Ralf P.; Deringer, Volker L.; Simon, Ronnie E.; Hermann, Raphaël P.; Dronskowski, Richard

    2015-03-01

    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.

  16. 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.

  17. 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.

  18. 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.

  19. Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure

    NASA Astrophysics Data System (ADS)

    Koc, H.; Yildirim, A.; Deligoz, E.

    2012-09-01

    The structural, elastic, electronic, optical, and vibrational properties of cubic PdGa compound are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the framework of the density functional theory. The calculated lattice constant has been compared with the experimental value and has been found to be in good agreement with experimental data. The obtained electronic band structures show that PdGa compound has no band gap. The second-order elastic constants have been calculated, and the other related quantities such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocities, and Debye temperature have also been estimated. Our calculated results of elastic constants show that this compound is mechanically stable. Furthermore, the real and imaginary parts of the dielectric function and the optical constants such as the electron energy-loss function, the optical dielectric constant and the effective number of electrons per unit cell are calculated and presented in the study. The phonon dispersion curves are also derived using the direct method.

  20. The effects of annealing on the structural, optical, and vibrational properties of lattice-matched GaAsSbN /GaAs grown by molecular beam epitaxy

    NASA Astrophysics Data System (ADS)

    Bharatan, S.; Iyer, S.; Nunna, K.; Collis, W. J.; Matney, K.; Reppert, J.; Rao, A. M.; Kent, P. R. C.

    2007-07-01

    The structural, optical, and vibrational properties of a GaAsSbN epilayer lattice matched to GaAs with a band gap of 1eV have been investigated using a variety of characterization techniques. These layers have potential applications in GaAs based tandem solar cells that utilize the near infrared region of the solar spectrum. The epilayers were grown in an elemental solid source molecular beam epitaxy system with a rf plasma nitrogen source. The Sb and N compositions of the nearly lattice-matched layers are 6.8% and 2.6%, respectively, as determined by high resolution x-ray diffraction and secondary ion mass spectroscopy (SIMS) analysis. The high crystalline quality of the layers is attested by the presence of well resolved Pendellosung fringes on a triple axis (004) x-ray scan and dynamical truncation rods observed on the corresponding (004) reciprocal space map. The effects of in situ annealing in As ambient and ex situ annealing in N ambient on the low temperature photoluminescence (PL) characteristics are discussed. Ex situ (in situ) annealed samples display an 8K PL peak energy of 1eV with a full width at half maximum of 18meV (26meV). Raman spectral analysis, the temperature dependence of the PL peak energy, and SIMS profiles indicate that outdiffusions of N and As are suppressed in the in situ annealed samples and improvement in Ga-N bonding is observed, leading to higher PL intensities in these samples. In addition, indirect evidence of atomic scale ordering has been observed. The stability of these structures appears to be dependent on the annealing conditions.

  1. The effects of annealing on the structural, optical, and vibrational properties of lattice-matched GaAsSbN/GaAs grown by molecular beam epitaxy

    SciTech Connect

    Bharatan, S.; Iyer, Prof Shanthi; Nunna, K.; Collis, W J; Matney, K.; Reppert, J.; Rao, A. M.; Kent, Paul R

    2007-01-01

    The structural, optical, and vibrational properties of a GaAsSbN epilayer lattice matched to GaAs with a band gap of 1 eV have been investigated using a variety of characterization techniques. These layers have potential applications in GaAs based tandem solar cells that utilize the near infrared region of the solar spectrum. The epilayers were grown in an elemental solid source molecular beam epitaxy system with a rf plasma nitrogen source. The Sb and N compositions of the nearly lattice-matched layers are 6.8% and 2.6%, respectively, as determined by high resolution x-ray diffraction and secondary ion mass spectroscopy (SIMS) analysis. The high crystalline quality of the layers is attested by the presence of well resolved Pendellosung fringes on a triple axis (004) x-ray scan and dynamical truncation rods observed on the corresponding (004) reciprocal space map. The effects of in situ annealing in As ambient and ex situ annealing in N ambient on the low temperature photoluminescence (PL) characteristics are discussed. Ex situ (in situ) annealed samples display an 8 K PL peak energy of 1 eV with a full width at half maximum of 18 meV (26 meV). Raman spectral analysis, the temperature dependence of the PL peak energy, and SIMS profiles indicate that outdiffusions of N and As are suppressed in the in situ annealed samples and improvement in Ga-N bonding is observed, leading to higher PL intensities in these samples. In addition, indirect evidence of atomic scale ordering has been observed. The stability of these structures appears to be dependent on the annealing conditions.

  2. 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.

  3. Vibrational Spectroscopy of Biomembranes

    NASA Astrophysics Data System (ADS)

    Schultz, Zachary D.; Levin, Ira W.

    2011-07-01

    Vibrational spectroscopy, commonly associated with IR absorption and Raman scattering, has provided a powerful approach for investigating interactions between biomolecules that make up cellular membranes. Because the IR and Raman signals arise from the intrinsic properties of these molecules, vibrational spectroscopy probes the delicate interactions that regulate biomembranes with minimal perturbation. Numerous innovative measurements, including nonlinear optical processes and confined bilayer assemblies, have provided new insights into membrane behavior. In this review, we highlight the use of vibrational spectroscopy to study lipid-lipid interactions. We also examine recent work in which vibrational measurements have been used to investigate the incorporation of peptides and proteins into lipid bilayers, and we discuss the interactions of small molecules and drugs with membrane structures. Emerging techniques and measurements on intact cellular membranes provide a prospective on the future of vibrational spectroscopic studies of biomembranes.

  4. Vibrational and mechanical properties of single layer MXene structures: a first-principles investigation

    NASA Astrophysics Data System (ADS)

    Yorulmaz, Uğur; Özden, Ayberk; Perkgöz, Nihan K.; Ay, Feridun; Sevik, Cem

    2016-08-01

    MXenes, carbides, nitrides and carbonitrides of early transition metals are the new members of two dimensional materials family given with a formula of {{{M}}}n+1 X n . Recent advances in chemical exfoliation and CVD growth of these crystals together with their promising performance in electrochemical energy storage systems have triggered the interest in these two dimensional structures. In this work, we employ first principles calculations for n = 1 structures of Sc, Ti, Zr, Mo and Hf pristine MXenes and their fully surface terminated forms with F and O. We systematically investigated the dynamical and mechanical stability of both pristine and fully terminated MXene structures to determine the possible MXene candidates for experimental realization. In conjunction with an extensive stability analysis, we report Raman and infrared active mode frequencies for the first time, providing indispensable information for the experimental elaboration of MXene field. After determining dynamically stable MXenes, we provide their phonon dispersion relations, electronic and mechanical properties.

  5. Determination Of Mechanical Property Of Synthetic Rubber Using Optical Mouse As A Vibration Sensor

    NASA Astrophysics Data System (ADS)

    Gupta*, N.; Sharma, M.; Sarangi, S.; Bhattacharyya, R.

    Synthetic rubber is an incompressible isotropic hyper-elastic material. Its mechanical property is described only by rigidity modulus at undeformed configuration which is one third of Young's modulus at the same configuration. This paper describes an indirect method to determine its rigidity modulus by measuring the frequency of oscillation of a loaded rubber string. Small superimposed oscillation at static equilibrium stretch is measured with an optical mouse. The obtained data is processed to determine the frequency of oscillation. This process of acquiring data and processing it to obtain the desired information is known as Data Acquisition. Post processing and interpretation of the signal is done with help of MATLAB. The rigidity modulus of synthetic rubber is thus determined.

  6. Vibrational and mechanical properties of single layer MXene structures: a first-principles investigation.

    PubMed

    Yorulmaz, Uğur; Özden, Ayberk; Perkgöz, Nihan K; Ay, Feridun; Sevik, Cem

    2016-08-19

    MXenes, carbides, nitrides and carbonitrides of early transition metals are the new members of two dimensional materials family given with a formula of [Formula: see text] X n . Recent advances in chemical exfoliation and CVD growth of these crystals together with their promising performance in electrochemical energy storage systems have triggered the interest in these two dimensional structures. In this work, we employ first principles calculations for n = 1 structures of Sc, Ti, Zr, Mo and Hf pristine MXenes and their fully surface terminated forms with F and O. We systematically investigated the dynamical and mechanical stability of both pristine and fully terminated MXene structures to determine the possible MXene candidates for experimental realization. In conjunction with an extensive stability analysis, we report Raman and infrared active mode frequencies for the first time, providing indispensable information for the experimental elaboration of MXene field. After determining dynamically stable MXenes, we provide their phonon dispersion relations, electronic and mechanical properties. PMID:27377143

  7. 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.

  8. Exploring the electronic, vibrational, and chemical sensing properties of graphene, nanotubes, nanoparticles, and other nanomaterials

    NASA Astrophysics Data System (ADS)

    Sussman, Allen

    Some might view the "nano revolution" as one of the most important developments of our time, as nanomaterials have been and continue to be a seemingly endless source of new and exciting physics and have found application in almost every imaginable aspect of our lives. Carbon allotropes such as graphene, which is a single atomic layer of carbon atoms in a hexagonal lattice, carbon nanotubes (CNTs), which can be thought of as graphene sheets rolled up into cylinders, and graphene nanoribbons (GNRs) have garnered massive attention in recent years due to their remarkable properties and many potential uses. This work investigates the fundamental properties and applications of certain nanomaterials such as carbon allotropes, semiconducting metal oxide (SMO) nanoparticles, and others in the exciting fields of gas sensing, nanoelectromechanical oscillation, and optical near field enhancement. It also introduces a novel GNR synthesis technique. Chapter 1 of this work is a brief introduction to the nanomaterials that will be investigated here. Chapter 2 presents experimental investigations into the interaction between gases and certain nanomaterials, including SMO nanoparticles, gold nanowires and thin films, CNTs, bare graphene, and graphene functionalized by a novel electrodeposition technique. New findings on the sensing mechanism of tungsten oxide nanoparticles for hydrogen sulfide gas are discussed. These findings suggest that previous models were incorrect or incomplete. Chapter 3 discusses sustained self-oscillations of a singly-clamped CNT under constant bias, a phenomenon which obviates the need for large external sources to drive nanomechanical oscillations. A model of the phenomenon is presented and used to guide scalable, top-down fabrication of self-oscillators. In chapter 4, a novel, clean technique for synthesizing GNRs with desired dimensions is demonstrated. It is shown that this method allows for transmission electron microscopy and electronic

  9. 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.

  10. 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.

  11. Nuclear resonance vibrational spectroscopy reveals the FeS cluster composition and active site vibrational properties of an O2-tolerant NAD+-reducing [NiFe] hydrogenase

    DOE PAGESBeta

    Lauterbach, Lars; Wang, Hongxin; Horch, Marius; Gee, Leland B.; Yoda, Yoshitaka; Tanaka, Yoshihito; Zebger, Ingo; Lenz, Oliver; Cramer, Stephen P.

    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

  12. 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.

  13. 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.

  14. 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.

  15. 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)

  16. 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

  17. Pressure-induced variation of structural, elastic, vibrational, electronic, thermodynamic properties and hardness of Ruthenium Carbides

    NASA Astrophysics Data System (ADS)

    Gopalakrishna Pillai, Harikrishnan; Kulangara Madam, Ajith; Natarajan, Sathish; Chandra, Sharat; Mundachali Cheruvalath, Valsakumar

    2016-07-01

    Three of the five structures obtained from the evolutionary algorithm based structure search of Ruthenium Carbide systems in the stoichiometries RuC, Ru2C and Ru3C are relaxed at different pressures in the range 0-200 GPa and the pressure-induced variation of their structural, elastic, dynamical, electronic and thermodynamic properties as well as hardness is investigated in detail. No structural transition is present for these systems in this pressure range. RuC-Zinc blende is mechanically and dynamically unstable close to 100 GPa. RuC-Rhombohedral and Ru3C-Hexagonal retain mechanical and dynamical stability up to 200 GPa. For all three systems the electronic bands and density of states spread out with pressure and the band gap increases with pressure for the semiconducting RuC-Zinc blende. From the computed IR spectrum of RuC-Zinc blende at 50 GPa it is noted that the IR frequency increases with pressure. Using a semi-empirical model for hardness it is estimated that hardness of all three systems consistently increases with pressure. The hardness of RuC-Zinc blende increases towards the superhard regime up to the limiting pressure of its mechanical stability while that of RuC-Rhombohedral becomes 30 GPa at the pressure of 150 GPa.

  18. 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)

  19. Ionothermal synthesis, properties and vibrational spectra of zinc (II) complex with nicotinamide.

    PubMed

    Li, Chunyan; Cui, Fenghua; Zhang, Heng; Xuan, Xiaopeng

    2015-01-01

    The zinc (II) complex with nicotinamide, (C₆H₁₁N₂)[ZnBr₃(C₆H₆N₂O)], was prepared under ionothermal condition by using the ionic liquid 1-ethyl-3-methylimidazolium bromide ([EMIM]Br) as a solvent. At the same time, [EMIM]Br also functions as a structure-directing agent, leading to a framework structure different from those obtained by the conventional methods. Single-crystal X-ray analysis revealed that the coordinated compound crystallizes in monoclinic space group P2(1)/c, and the Zn (II) ion is four-coordinated by one pyridine ring N atom and three bromide anions in a slightly distorted tetrahedron arrangement. The [EMIM](+) cations acting as the extra framework charge balancing species occupy the channels of this asymmetric unit. In the crystal structure, intermolecular NH⋯Br and NH⋯O hydrogen bonds link the molecules to form a supramolecular structure. In addition, this compound was further characterized by FT-IR and Raman spectroscopic techniques, and the observed important bands were assigned. Thermogravimetric analysis (TG), Differential Scanning Calorimetry (DSC) and fluorescent properties of solid samples were also studied at room temperature. PMID:25025308

  20. T-dependence of the vibrational dynamics of IBP/diME-β-CD in solid state: A FT-IR spectral and quantum chemical study

    NASA Astrophysics Data System (ADS)

    Crupi, V.; Guella, G.; Majolino, D.; Mancini, I.; Rossi, B.; Stancanelli, R.; Venuti, V.; Verrocchio, P.; Viliani, G.

    2010-05-01

    Solid inclusion complex of the non-steroidal anti-inflammatory drug Ibuprofen (IBP, (2-[4-(2-methylpropyl)phenyl]-propanoic acid) with (2,6-dimethyl)-β-cyclodextrin (diME-β-CD) has been investigated by Fourier transform infrared spectroscopy in attenuated total reflectance geometry (FTIR-ATR spectroscopy) and numerical simulation. The complexation-induced changes in the FTIR-ATR spectrum of IBP have been interpreted by comparison with the theoretical vibrational wavenumbers and IR intensities of dimeric structures of IBP, derived from symmetric hydrogen bonding of the two carboxylic groups, computed by using Density Functional Theory (DFT) calculations. From temperature-dependent studies, the enthalpy change ΔH associated with the binding of IBP with diME-β-CD for 1:1 stoichiometry, in solid phase, has been estimated.

  1. Calculation of the vibrational excited states of malonaldehyde and their tunneling splittings with the multi-configuration time-dependent Hartree method

    SciTech Connect

    Schröder, Markus Meyer, Hans-Dieter

    2014-07-21

    We report energies and tunneling splittings of vibrational excited states of malonaldehyde which have been obtained using full dimensional quantum mechanical calculations. To this end we employed the multi configuration time-dependent Hartree method. The results have been obtained using a recently published potential energy surface [Y. Wang, B. J. Braams, J. M. Bowman, S. Carter, and D. P. Tew, J. Chem. Phys. 128, 224314 (2008)] which has been brought into a suitable form by a modified version of the n-mode representation which was used with two different arrangements of coordinates. The relevant terms of the expansion have been identified with a Metropolis algorithm and a diffusion Monte-Carlo technique, respectively.

  2. 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

  3. Calculation of the vibrational excited states of malonaldehyde and their tunneling splittings with the multi-configuration time-dependent Hartree method

    NASA Astrophysics Data System (ADS)

    Schröder, Markus; Meyer, Hans-Dieter

    2014-07-01

    We report energies and tunneling splittings of vibrational excited states of malonaldehyde which have been obtained using full dimensional quantum mechanical calculations. To this end we employed the multi configuration time-dependent Hartree method. The results have been obtained using a recently published potential energy surface [Y. Wang, B. J. Braams, J. M. Bowman, S. Carter, and D. P. Tew, J. Chem. Phys. 128, 224314 (2008)] which has been brought into a suitable form by a modified version of the n-mode representation which was used with two different arrangements of coordinates. The relevant terms of the expansion have been identified with a Metropolis algorithm and a diffusion Monte-Carlo technique, respectively.

  4. Structural transformation and vibrational properties of BaC2 at high pressure

    NASA Astrophysics Data System (ADS)

    Efthimiopoulos, I.; Kunc, K.; Vazhenin, G. V.; Stavrou, E.; Syassen, K.; Hanfland, M.; Liebig, St.; Ruschewitz, U.

    2012-02-01

    We show that the ambient-pressure tetragonal phase of BaC2 (CaC2-type, space group I4/mmm), with sixfold coordination of Ba atoms and C2 dumbbells, transforms reversibly to a new structure type at 4 GPa; it is an eight-coordinated rhombohedral modification (space group R3¯m), which can be viewed as a distorted variant of the CsCl-type structure. X-ray diffraction experiments further reveal an irreversible amorphization of BaC2 above 30 GPa. The possibility of a pressure-induced polymerization of isolated C2 dumbbells into a network is considered. We also study lattice dynamics of both crystalline phases by Raman measurements, and compare the experimental observations on structures, phonons, and the first phase transition with the results of ab initio calculations. The latter also supply additional data on atomic positions, interatomic distances, and the volume-dependent equation of state (total energy and pressure).

  5. Does the temperature dependence at constant volume of the hyperfine field of heavy impurities in ferromagnetic metals depend explicitly upon the amplitude of lattice vibrations?

    NASA Astrophysics Data System (ADS)

    Riedi, P. C.; Webber, G. D.

    1983-12-01

    Lattice dynamics seem to have little effect on the temperature dependence of the hyperfine field of pure iron and nickel and of most impurities in these metals but it is shown that Au in iron may be an exception to this rule. The hyperfine fields of other heavy impurities ( FeRu, FeIr, NiPt) were found to have a normal temperature dependence.

  6. Spin Dependent Transport Properties of Metallic and Semiconducting Nanostructures

    NASA Astrophysics Data System (ADS)

    Sapkota, Keshab R.

    Present computing and communication devices rely on two different classes of technologies; information processing devices are based on electrical charge transport in semiconducting materials while information storage devices are based on orientation of electron spins in magnetic materials. A realization of a hybrid-type device that is based on charge as well as spin properties of electrons would perform both of these actions thereby enhancing computation power to many folds and reducing power consumptions. This dissertation focuses on the fabrication of such spin-devices based on metallic and semiconducting nanostructures which can utilize spin as well as charge properties of electrons. A simplified design of the spin-device consists of a spin injector, a semiconducting or metallic channel, and a spin detector. The channel is the carrier of the spin signal from the injector to the detector and therefore plays a crucial role in the manipulation of spin properties in the device. In this work, nanostructures like nanowires and nanostripes are used to function the channel in the spin-device. Methods like electrospinning, hydrothermal, and wet chemical were used to synthesize nanowires while physical vapor deposition followed by heat treatment in controlled environment was used to synthesis nanostripes. Spin-devices fabrication of the synthesized nanostructures were carried out by electron beam lithography process. The details of synthesis of nanostructures, device fabrication procedures and measurement techniques will be discussed in the thesis. We have successfully fabricated the spin-devices of tellurium nanowire, indium nanostripe, and indium oxide nanostripe and studied their spin transport properties for the first time. These spin-devices show large spin relaxation length compared to normal metals like copper and offer potentials for the future technologies. Further, Heusler alloys nanowires like nanowires of Co 2FeAl were synthesized and studied for electrical

  7. First-principles simulations of vibrational states and spectra for H5(+) and D5(+) clusters using multiconfiguration time-dependent Hartree approach.

    PubMed

    Valdés, Álvaro; Prosmiti, Rita

    2014-02-01

    Simulations of the infrared (IR) spectra of the H5(+) and D5(+) clusters are carried out in the whole energy range, using a recent, reliable "on the fly" DFT-based potential energy surface, and its corresponding dipole moment surface. For the present study we adopted a recently proposed four-dimensional quantum model to describe the proton transfer motion between the two vibrating H2 or D2 units. Time-dependent and time-independent approaches within the multiconfiguration time-dependent Hartree method are employed for investigating the vibrational dynamics of the complexes. The obtained spectra are compared with recent experimental data available for energies up to 4500 and 3500 cm(-1) for the H5(+) and D5(+), respectively. Even though the present results are based on a reduced dimensional model, the infrared spectra are shown to be in good qualitative accord with those observed experimentally. Also as the reported data are subject to the potential energy surface, comparisons with previous theoretical calculations based on an analytical ab initio parameterized surface are also presented. The differences on the topology of the potentials are discussed in connection with their effect on the spectral features. We found that the main characteristics of the experimentally observed spectra are reproduced by both surfaces, evaluating in this way the sensitivity of such computations on the quality of the underlying potential. This finding serves to connect aspects of the potential surface of these systems to their spectral complexity, and could be indicative to calibrate intrinsic errors in their calculation for future studies. PMID:23763866

  8. Vibrational Properties of Random Alloys: a Formalism to Treat Off-diagonal Disorder

    NASA Astrophysics Data System (ADS)

    Ghosh, Subhradip; Leath, Paul L.; Cohen, Morrel H.

    2002-03-01

    A substitutional defect at a site in a crystal produces three types of disorder. In the electronic tight-binding model the diagonal perturbations correspond to changes in the energy level at the defect site, the off-diagonal perturbations changes the interatomic hopping to and from the defect site and the environmental disorder brings in changes in the vicinity of the defects due to effects such as charge transfer and lattice relaxation. In the case of phonon or other Goldstone systems, the treatment of environmental disorder is a necessity because there, it is coupled with other types of disorder by translational or rotational symmetry of the system. The most successful analytic theory for disordered systems has been the single-site coherent-potential approximation(CPA). Due to its single site nature, it fails to include the effects of off-diagonal and environmental disorders in case of phonons in random alloys. However, a realistic study of phonons in random alloys should capture the effects of random force constants and multisite scattering. Various generalizations of the single-site CPA work only for certain limiting cases or are non-analytic. Here, we propose a generalized formalism capable of tackling all three kinds of disorder and producing reliable results for phonon properties. We have applied the formalism to study phonons in substitutionally-disordered NiPt alloys which have large force-constant disorder. We have calculated dispersion curves, spectral densities and densities of states and compare our results with those of single-site CPA and with experiment.

  9. 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.

  10. 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. PMID:26809017

  11. Size-dependent alternation of magnetoresistive properties in atomic chains.

    PubMed

    Durgun, E; Senger, R T; Mehrez, H; Sevinçli, H; Ciraci, S

    2006-09-28

    Spin-polarized electronic and transport properties of carbon atomic chains are investigated when they are capped with magnetic transition-metal (TM) atoms like Cr or Co. The magnetic ground state of the TM-C(n)-TM chains alternates between the ferromagnetic (F) and antiferromagnetic (AF) spin configurations as a function of n. In view of the nanoscale spintronic device applications the desirable AF state is obtained for only even-n chains with Cr; conversely only odd-n chains with Co have AF ground states. When connected to appropriate metallic electrodes these atomic chains display a strong spin-valve effect. Analysis of structural, electronic, and magnetic properties of these atomic chains, as well as the indirect exchange coupling of the TM atoms through non-magnetic carbon atoms are presented.

  12. 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.

  13. 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.

  14. 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.

  15. 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.

  16. 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.

    2016-08-01

    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.

  17. 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.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. SEMICONDUCTOR PHYSICS: Stability and vibrational properties of the hydrogen atom for p-type AlN doped with group-II: a first-principles study

    NASA Astrophysics Data System (ADS)

    Jianmin, Zhang; Guigui, Xu; Qingyun, Wu; Zhigao, Chen; Zhigao, Huang

    2010-06-01

    The stability and local vibrational mode (LVM) of hydrogen related p-type AlN have been studied by first-principles calculations based on density functional theory. The stable and metastable microscopic geometries of group-II (Be, Mg, Ca, Sr, Ba)-H complexes have been investigated. The calculated results indicate that BC|| is the most stable configuration for isolated interstitial H+ and Be-H complexes, while it is ABN,⊥ for Mg-H, Ca-H, Sr-H and Ba-H complexes. Moreover, the vibrational frequencies and the values of k and |α| for the H atom with LVM are calculated. Here, the values of k and |α| are used to describe the parameters of the harmonic and anharmonic contributions, respectively. The calculated results indicate that the larger the size of the doped ion is, the shorter the N-H bond length is, and the larger the potential energy, the vibrational frequencies, the values of k and |α| are. This implies that the size of the doped ion has an important influence on the vibrational properties of H.

  3. 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

    2015-02-01

    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.

  4. Analysis of microwave heating of materials with temperature-dependent properties

    SciTech Connect

    Ayappa, K.G.; Davis, H.T. ); Davis, E.A.; Gordon, J. )

    1991-03-01

    In this paper transient temperature profiles in multilayer slabs are predicted, by simultaneously solving Maxwell's equations with the heat conduction equation, using Galerkin-finite elements. It is assumed that the medium is homogeneous and has temperature-dependent dielectric and thermal properties. The method is illustrated with applications involving the heating of food and polymers with microwaves. The temperature dependence of dielectric properties affects the heating appreciably, as is shown by comparison with a constant property model.

  5. Nanoscopic vibrations of bacteria with different cell-wall properties adhering to surfaces under flow and static conditions.

    PubMed

    Song, Lei; Sjollema, Jelmer; Sharma, Prashant K; Kaper, Hans J; van der Mei, Henny C; Busscher, Henk J

    2014-08-26

    Bacteria adhering to surfaces demonstrate random, nanoscopic vibrations around their equilibrium positions. This paper compares vibrational amplitudes of bacteria adhering to glass. Spring constants of the bond are derived from vibrational amplitudes and related to the electrophoretic softness of the cell surfaces and dissipation shifts measured upon bacterial adhesion in a quartz-crystal-microbalance (QCM-D). Experiments were conducted with six bacterial strains with pairwise differences in cell surface characteristics. Vibrational amplitudes were highest in low ionic strength suspensions. Under fluid flow, vibrational amplitudes were lower in the direction of flow than perpendicular to it because stretching of cell surface polymers in the direction of flow causes stiffening of the polyelectrolyte network surrounding a bacterium. Under static conditions (0.57 mM), vibrational amplitudes of fibrillated Streptococcus salivarius HB7 (145 nm) were higher than that of a bald mutant HB-C12 (76 nm). Amplitudes of moderately extracellular polymeric substance (EPS) producing Staphylococcus epidermidis ATCC35983 (47 nm) were more than twice the amplitudes of strongly EPS producing S. epidermidis ATCC35984 (21 nm). No differences were found between Staphylococcus aureus strains differing in membrane cross-linking. High vibrational amplitudes corresponded with low dissipation shifts in QCM-D. In streptococci, the polyelectrolyte network surrounding a bacterium is formed by fibrillar surface appendages and spring constants derived from vibrational amplitudes decreased with increasing fibrillar density. In staphylococci, EPS constitutes the main network component, and larger amounts of EPS yielded higher spring constants. Spring constants increased with increasing ionic strength and strains with smaller electrophoretically derived bacterial cell surface softnesses possessed the highest spring constants. PMID:25025495

  6. 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.

  7. Granularity in superconductors: intrinsic properties and processing-dependent effects

    NASA Astrophysics Data System (ADS)

    Passos, W. A. C.; Lisboa-Filho, P. N.; Caparroz, R.; de Faria, C. C.; Venturini, P. C.; Araujo-Moreira, F. M.; Sergeenkov, S.; Ortiz, W. A.

    2001-05-01

    This contribution presents a selected set of results, obtained as part of a systematic investigation, evidencing that many effects exhibited by superconductors are distinct manifestations of granularity which, in turn, is envisaged as a break of symmetry. The Wohlleben effect, the “fishtail anomaly”, the magnetic remanence exhibited by Josephson junction arrays, and the jumps on the magnetic moment of superconducting samples of mesoscopic dimensions, are examples which we briefly review and discuss taking granularity as the basic ingredient. The emphasis of the present approach is to recognize the importance of granularity in every scenario intended to explain the magnetic properties of superconducting systems.

  8. 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.

  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 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 nanowire 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.

  10. Diameter dependent thermoelectric properties of individual SnTe nanowires

    DOE PAGESBeta

    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 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. 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. PMID:26230427

  12. 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.

  13. Structure-dependent mechanical properties of ultrathin zinc oxide nanowires

    PubMed Central

    2011-01-01

    Mechanical properties of ultrathin zinc oxide (ZnO) nanowires of about 0.7-1.1 nm width and in the unbuckled wurtzite (WZ) phase have been carried out by molecular dynamics simulation. As the width of the nanowire decreases, Young's modulus, stress-strain behavior, and yielding stress all increase. In addition, the yielding strength and Young's modulus of Type III are much lower than the other two types, because Type I and II have prominent edges on the cross-section of the nanowire. Due to the flexibility of the Zn-O bond, the phase transformation from an unbuckled WZ phase to a buckled WZ is observed under the tensile process, and this behavior is reversible. Moreover, one- and two-atom-wide chains can be observed before the ZnO nanowires rupture. These results indicate that the ultrathin nanowire possesses very high malleability. PMID:21711876

  14. 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.

  15. 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.

  16. Amplitude Dependence of the Lateral-Vibration Wear Test for Perpendicular Recording Magnetic Disks Treated by Heat Curing

    NASA Astrophysics Data System (ADS)

    Miyake, Shojiro; Wakatsuki, Yukihiko; Wang, Mei; Matsunuma, Satoshi

    2005-05-01

    The tribological characteristics of perfluoropolyether (PFPE) and heat-treated PFPE lubricant films deposited on magnetic thin diamond-like carbon (DLC) film-coated disks by dip coating were studied using lateral modulation frictional force microscopy (LM-FFM). The topography and microstructural properties of the DLC film disk before PFPE lubricant dip coating were investigated by transmission electron microscopy (TEM) and atomic force microscopy (AFM) in the dynamic force modulation (DFM) and frictional force modulation (FFM) modes. The TEM and AFM images show valleys and fine spaces formed between grain boundaries. It is possible that free lubricants reserved in these valleys and spaces during dip coating replenished the surface as a result of tip sliding. In wear tests, the friction properties of the PFPE-DLC disk without heat curing were improved due to the supply of lubricant.

  17. 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.

  18. 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.

  19. 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

  20. Temperature dependent optical properties of pentacene films on zinc oxide

    SciTech Connect

    Helzel, J.; Jankowski, S.; El Helou, M.; Witte, G.; Heimbrodt, W.

    2011-11-21

    The optical transitions of pentacene films deposited on ZnO have been studied by absorption spectroscopy as a function of temperature in the range of room temperature down to 10 K. The pentacene films were prepared with thicknesses of 10 nm, 20 nm, and 100 nm on the ZnO-O(000-1) surface by molecular beam deposition. A unique temperature dependence has been observed for the two Davydov components of the excitons for different film thicknesses. At room temperature, the energetic positions of the respective absorption bands are the same for all films, whereas the positions differ more than 20 meV at 10 K caused by the very different expansion coefficients of pentacene and ZnO. Although the pentacene is just bonded via van der Waals interaction to the ZnO substrate, the very first pentacene monolayer (adlayer) is forced to keep the initial position on the ZnO surface and suffering, therefore, a substantial tensile strain. For all the subsequent pentacene monolayers, the strain is reduced step by step resulting electronically in a strong potential gradient at the interface.

  1. Aspect ratio dependent cytotoxicity and antimicrobial properties of nanoclay.

    PubMed

    Rawat, Kamla; Agarwal, Shweta; Tyagi, Aakriti; Verma, Anita K; Bohidar, H B

    2014-10-01

    Nanoclays may enter human body through various routes such as through the respiratory and gastrointestinal tract, skin, blood, etc. There is dearth of such studies evaluating the interaction of clay nanoparticles with human cells. In particular, the interaction of proteins and nucleic acids with nanoparticles of different aspect ratio remains a domain that is very poorly probed and understood. In the present study, we address the issue of cytotoxicity and antimicrobial attributes of two distinct nanoclay platelets namely, laponite (diameter = 25 nm and thickness = 1 nm) and montmorillonite (MMT, diameter = 300 nm and thickness = 1 nm), having different aspect ratio (25:1 vs 300:1). Cytotoxicity was assessed in both prokatyotes: Escherichia coli, eukaryotes-human embryonic kidney (HEK), and cervical cancer SiHa cell lines, and a comparative size-based analysis of the toxicity were made at different exposure time points by MTT assay. The antimicrobial activity of the nanoclays was evaluated by disc diffusion method (Kirbey-Bauer protocol). Laponite exhibited maximum efficacy as an antimicrobial agent against E. coli. Comparatively smaller size laponite could preferentially enter the cells, leading to relatively wider or larger zone of inhibition. On contradictory; laponite showed 74.67 % survival while MMT showed 89.02 % survival in eukaryotic cells at 0.00001 % (w/v) concentration. In summary, both MMT and laponite indicated cytotoxicity at 0.05 % concentration within 24 h of exposure on HEK and cervical cancer (SiHa) cell lines. The toxicity was possibly dependent on size, aspect ratio, and concentration. PMID:24894661

  2. Vibrational rainbows

    SciTech Connect

    Drolshagen, G.; Mayne, H.R.; Toennies, J.P.

    1981-07-01

    We extend the theory of inelastic rainbows to include vibrationally inelastic scattering, showing how the existence of vibrational rainbows can be deduced from collinear classical scattering theory. Exact close-coupling calculations are carried out for a breathing sphere potential, and rainbow structures are, in fact, observed. The location of the rainbows generally agrees well with the classical prediction. In addition, the sensitivity of the location of the rainbow to changes in the vibrational coupling has been investigated. It is shown that vibrational rainbows persist in the presence of anisotropy. Experimental results (R. David, M. Faubel, and J. P. Toennies, Chem. Phys. Lett. 18, 87 (1973)) are examined for evidence of vibrational rainbow structure, and it is shown that vibrational rainbow theory is not inconsistent with these results.

  3. The jamming transition and beyond: Density dependence of the relevant length and time scales in a horizontally vibrated granular monolayer

    NASA Astrophysics Data System (ADS)

    Lechenault, Frederic; Dauchot, Olivier

    2007-03-01

    A dense amorphous monolayer of hard disks is horizontally driven by a glass plate oscillating underneath while confined in a fixed rectangular cell. As the packing fraction is decreased, the system exhibits a transition between a totally jammed state in which the pressure is driven by the contact network and a ``supercooled'' regime in which the kinetic contribution becomes dominant. We characterize the diffusion properties of such packing across the transition. Furthermore, we compute the self- intermediate scattering function Fs(,k) and the so- called dynamical susceptibility χ4(,k). First we show that the former scales with the diffusive length. Then we find that the cooperative scale associated to the latter increases as the packing is increased toward the transition and then drops abruptly as a certain critical density φc is crossed. Finally we uncover a relationship between Fs and χ4 and discuss its link with a dynamical fluctuation dissipation relation.

  4. Resonance vibrations of buried landmines

    NASA Astrophysics Data System (ADS)

    Zagrai, Andrei N.; Donskoy, Dimitri M.; Ekimov, Alexander E.

    2004-09-01

    Resonance behavior of many types of landmines was first experimentally discovered in 2000 (Donskoy et al. in Proceedings of SPIE Vol. 4394, pp. 575-582, 2001). Laboratory studies and field tests have shown that mine"s resonance response is a complex phenomenon dependent upon interaction between soil and mines and their respective properties. Although the resonance effect was successfully used by various research teams for detection of landmines, there were no thorough studies on various factors influencing buried mine's resonance response. This paper presents results of theoretical and experimental investigation of this problem including multi-modal structure of mine's vibration response, effect of burial depth and soil condition. In the modeling efforts we considered multiple modes of vibration of mine casing and represented them as oscillators with effective parameters. This approach allowed for simplification of analysis and expanding existing lump-element model to account for multiple vibration modes. The experimental tests were focused on studying the effects of burial depth and soil moisture content on resonance behavior of soil-mine system. The tests have shown that a resonance frequency initially decreases with burial depth, as expected. However, an anomalous resonance frequency increase was observed at greater depths; soil moisture even further increases the resonance frequency.

  5. 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.

  6. 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.

  7. 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. PMID:27493069

  8. Exploration of mechanisms underlying the strain-rate-dependent mechanical property of single chondrocytes

    SciTech Connect

    Nguyen, Trung Dung; Gu, YuanTong

    2014-05-05

    Based on the characterization by Atomic Force Microscopy, we report that the mechanical property of single chondrocytes has dependency on the strain-rates. By comparing the mechanical deformation responses and the Young's moduli of living and fixed chondrocytes at four different strain-rates, we explore the deformation mechanisms underlying this dependency property. We found that the strain-rate-dependent mechanical property of living cells is governed by both of the cellular cytoskeleton and the intracellular fluid when the fixed chondrocytes are mainly governed by their intracellular fluid, which is called the consolidation-dependent deformation behavior. Finally, we report that the porohyperelastic constitutive material model which can capture the consolidation-dependent behavior of both living and fixed chondrocytes is a potential candidature to study living cell biomechanics.

  9. 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.

  10. 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 ...

  11. Growth parameter dependence of magnetic property of CrAs thin film

    NASA Astrophysics Data System (ADS)

    Bi, Jing-Feng; Zhao, Jian-Hua; Deng, Jia-Jun; Zheng, Yu-Hong; Wang, Wei-Zhu; Lu, Jun; Ji, Yang; Li, Shu-Shen

    2007-12-01

    This paper has systematically investigated the substrate temperature and thickness dependence of surface morphology and magnetic property of CrAs compound films grown on GaAs by molecular-beam epitaxy. It finds that the substrate temperature affects the surface morphology and magnetic property of CrAs thin film more potently than the thickness.

  12. 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.

  13. 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.

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

    PubMed

    Schulze, Jan; Shibl, Mohamed F; Al-Marri, Mohammed J; Kühn, Oliver

    2016-05-14

    The coupled quantum dynamics of excitonic and vibrational degrees of freedom is investigated for high-dimensional models of the Fenna-Matthews-Olson complex. This includes a seven- and an eight-site model with 518 and 592 harmonic vibrational modes, respectively. The coupling between local electronic transitions and vibrations is described within the Huang-Rhys model using parameters that are obtained by discretization of an experimental spectral density. Different pathways of excitation energy flow are analyzed in terms of the reduced one-exciton density matrix, focussing on the role of vibrational and vibronic excitations. Distinct features due to both competing time scales of vibrational and exciton motion and vibronically assisted transfer are observed. The question of the effect of initial state preparation is addressed by comparing the case of an instantaneous Franck-Condon excitation at a single site with that of a laser field excitation. PMID:27179506

  15. 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

    2015-03-01

    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.

  16. Vibrational spectra (FT-IR, FT-Raman), frontier molecular orbital, first hyperpolarizability, NBO analysis and thermodynamics properties of Piroxicam by HF and DFT methods

    NASA Astrophysics Data System (ADS)

    Suresh, S.; Gunasekaran, S.; Srinivasan, S.

    2015-03-01

    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 4000-100 cm-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.

  17. Size dependence of surface thermodynamic properties of nanoparticles and its determination method by reaction rate constant

    NASA Astrophysics Data System (ADS)

    Li, Wenjiao; Xue, Yongqiang; Cui, Zixiang

    2016-08-01

    Surface thermodynamic properties are the fundamental properties of nanomaterials, and these properties depend on the size of nanoparticles. In this paper, relations of molar surface thermodynamic properties and surface heat capacity at constant pressure of nanoparticles with particle size were derived theoretically, and the method of obtaining the surface thermodynamic properties by reaction rate constant was put forward. The reaction of nano-MgO with sodium bisulfate solution was taken as a research system. The influence regularities of the particle size on the surface thermodynamic properties were discussed theoretically and experimentally, which show that the experimental regularities are in accordance with the corresponding theoretical relations. With the decreasing of nanoparticle size, the molar surface thermodynamic properties increase, while the surface heat capacity decreases (the absolute value increases). In addition, the surface thermodynamic properties are linearly related to the reciprocal of nanoparticle diameter, respectively.

  18. Vibrational Coupling

    SciTech Connect

    2011-01-01

    By homing in on the distribution patterns of electrons around an atom, a team of scientists team with Berkeley Lab's Molecular Foundry showed how certain vibrations from benzene thiol cause electrical charge to "slosh" onto a gold surface (left), while others do not (right). The vibrations that cause this "sloshing" behavior yield a stronger SERS signal.

  19. 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)

  20. 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.

  1. Subcritical dyke propagation in a host rock with temperature-dependent viscoelastic properties

    NASA Astrophysics Data System (ADS)

    Chen, Zuan; Jin, Z.-H.

    2011-09-01

    In this paper, we examine the effects of temperature-dependent viscoelastic properties of the host rock on the subcritical growth of a dyke from a magma chamber. A theoretical relationship between the velocity of subcritical dyke growth and dyke length is established using a perturbation solution of stress intensity factor at the dyke tip and a viscoelastic crack growth theory in which the temperature-dependent creep properties are taken into account. The temperature field around the dyke is calculated using an analytic solution. The numerical results for a dyke subcritically propagating from a magma chamber indicate that while the general dyke growth characteristics are similar to those with constant creep properties, the subcritical dyke growth velocity is increased by an order of magnitude by considering the temperature dependence of the creep properties. Hence, the subcritical growth duration before the dyke reaches the unstable growth state is significantly shortened.

  2. 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.

  3. 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

  4. ENVIRONMENTAL DEPENDENCE OF OTHER GALAXY PROPERTIES FOR THE SAME STAR FORMATION ACTIVITIES

    SciTech Connect

    Deng Xinfa; Bei Yang; He Jizhou; Tang Xiaoxun

    2010-01-01

    Using two volume-limited Main galaxy samples of the Sloan Digital Sky Survey Data Release 6 above and below the value of M*, we have investigated the environmental dependence of other galaxy properties for the same star formation activities. Only in the luminous passive class, a strong environmental dependence of the g - r color is observed, but the environmental dependence of other properties in this class is very weak. In other classes, we can conclude that the local density dependence of luminosity, g - r color, concentration index ci, and morphologies for star-forming galaxies and passive ones is much weaker than that obtained in the volume-limited Main galaxy samples. This suggests that star formation activity is a galaxy property very predictive of the local environment. In addition, we also note that passive galaxies are more luminous, redder, highly concentrated, and preferentially 'early type'.

  5. Temperature-dependent magnetic properties of Ni nanotubes synthesized by atomic layer deposition.

    PubMed

    Pereira, Alejandro; Palma, Juan L; Denardin, Juliano C; Escrig, Juan

    2016-08-26

    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. PMID:27454022

  6. 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.

  7. 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.

  8. 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

  9. Influence of Mn doping on structural and vibrational properties of self-assembled Mn doped ZnO nanocrystals.

    PubMed

    Barick, K C; Bahadur, D

    2008-08-01

    Nanocrystallites (15-25 nm) of Mn doped ZnO prepared by refluxing their acetate precursors in the presence of diethylene glycol, self-assemble into polydisperse spheres of broad size distributation (100-400 nm). The center of X-ray diffraction peaks shifts towards lower angle and the line gets broadened on increasing Mn concentration. Compared to the vibration modes of wurtzite ZnO, one additional vibration mode is observed in the range of 522-518 cm(-1) in Raman spectra of Mn doped ZnO whose intensity increases on increasing the Mn concentration. The origin of this peak could be related to the incorporation of Mn2+ in Zn2+ lattice site. Further, on increasing Mn concentration, infrared band red shifted and surface phonon mode absorption get pronounced due to the incorporation of Mn2+ in Zn2+ lattice site resulting changes in the local structure parameters (effective mass, force constant, bond length).

  10. Influence of vibrations and rotations of diatomic molecules on their physical properties: II. Refractive index, reactivity and diffusion coefficients

    NASA Astrophysics Data System (ADS)

    Sharipov, Alexander S.; Loukhovitski, Boris I.; Starik, Alexander M.

    2016-06-01

    The influence of the excitation of vibrational and rotational states of diatomic molecules (H2, N2, O2, NO, OH, CO, CH, HF and HCl) on refractive index, reactivity and transport coefficients was analyzed by using ab initio calculated data on the effective state-specific dipole moment and static polarizability obtained in the preceding paper of the present series. It has been revealed that, for non-polar molecules, the excitation both of vibrational and rotational degrees of freedom increases the averaged polarizability and, as a consequence, the refractive index. Meanwhile, for polar molecules, the effect of molecule excitation is more complex: it can either increase or decrease the refractive index. It was also shown that the excitation of molecules slightly influences the rate constants of barrierless chemical reactions between neutral particles; whereas, for ion–molecule reactions, this effect can be more pronounced. Analysis of the variation of diffusion coefficients, taking into account the effect of molecule excitation both on the collision diameter and on the well depth of intermolecular potential, exhibited that, for non-polar molecules, the effect associated with the change of collision diameter prevails. However, for polar molecules, the effect of the excitation of vibrational states on the well depth of intermolecular potential can compensate or even exceed the decrease of diffusion coefficient due to the averaged collision diameter rise.

  11. The effects of sound level and vibration magnitude on the relative discomfort of noise and vibration.

    PubMed

    Huang, Yu; Griffin, Michael J

    2012-06-01

    The relative discomfort caused by noise and vibration, how this depends on the level of noise and the magnitude of vibration, and whether the noise and vibration are presented simultaneously or sequentially has been investigated in a laboratory study with 20 subjects. Noise and vertical vibration were reproduced with all 49 combinations of 7 levels of noise and 7 magnitudes of vibration to allow the discomfort caused by one of the stimuli to be judged relative to the other stimulus using magnitude estimation. In four sessions, subjects judged noise relative to vibration and vibration relative to noise, with both simultaneous and sequential presentations of the stimuli. The equivalence of noise and vibration was not greatly dependent on whether the stimuli were simultaneous or sequential, but highly dependent on whether noise was judged relative to vibration or vibration was judged relative to noise. When judging noise, higher magnitude vibrations appeared to mask the discomfort caused by low levels of noise. When judging vibration, higher level noises appeared to mask the discomfort caused by low magnitudes of vibration. The judgment of vibration discomfort was more influenced by noise than the judgment of noise discomfort was influenced by vibration.

  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. Effect of cathode vibration and heat treatment on electromagnetic properties of flake-shaped diatomite coated with Ni-Fe alloy by electroplating

    NASA Astrophysics Data System (ADS)

    Lan, Mingming; Li, Huiqin; Huang, Weihua; Xu, Guangyin; Li, Yan

    2015-03-01

    In this paper, flake-shaped diatomite particles were used as forming templates for the fabrication of the ferromagnetic functional fillers by way of electroplating Ni-Fe alloy method. The effects of cathode vibration frequency on the content of Ni-Fe alloy in the coating and the surface morphologies of the coatings were evaluated. The electromagnetic properties of the coated diatomite particles before and after heat treatment were also investigated in detail. The results show that the core-shell flake-shaped diatomite particles with high content of Ni-Fe alloy and good surface qualities of the coatings can be obtained by adjusting cathode vibration frequency. The coated diatomite particles with heat treatment filled paraffin wax composites exhibit a superior microwave absorbing and electromagnetic properties compared to the non-heat treated samples. Additionally, the peaks of reflection loss are found to be able to shift to lower frequency by the heat treatment process, which indicates the heat treatment can adjust microwave absorbing frequency band.

  14. Molecular structure, vibrational spectroscopic, hyperpolarizability, natural bond orbital analysis, frontier molecular orbital analysis and thermodynamic properties of 2,3,4,5,6-pentafluorophenylacetic acid.

    PubMed

    Balachandran, V; Karunakaran, V

    2014-06-01

    The FT-IR (4000-400cm(-)(1)) and FT-Raman spectra (3500-100cm(-)(1)) of 2,3,4,5,6-pentafluorophenylacetic acid (PAA) have been recorded. Density functional theory calculation with LSDA/6-31+G(d,p) and B3LYP/6-31+G(d,p) basis sets have been used to determine ground state molecular geometries (bond lengths and bond angles), harmonic vibrational frequencies, infrared intensities, Raman intensities and bonding features of the title compound. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of PAA are calculated using B3LYP/6-31+G(d,p) method on the finite-field approach. The calculated first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. The stability of molecule has been analyzed by using NBO analysis. The calculated HOMO and LUMO energies show that charge transfer occurs within this molecule. Mulliken population analysis on atomic charges is also calculated. Thermodynamic properties (heat capacity, enthalpy, Gibb's free energy and entropy) of the title compound at different temperatures were calculated.

  15. Comparative Study Between GGA and LDA Approximation Using First- Principles Calculations of Structural, Electronic, Optical and Vibrational Properties of CaTiO3 Crystal

    NASA Astrophysics Data System (ADS)

    Medeiros, Subenia; Araujo, Maeva

    2015-03-01

    The structural, electronic, vibrational, and optical properties of perovskite CaTiO3 in the cubic, orthorhombic, and tetragonal phase are calculated in the framework of density functional theory (DFT) with different exchange-correlation potentials by CASTEP package. The calculated band structure shows an indirect band gap of 1.88 eV at the Γ-R points in the Brillouin zone to the cubic structure, a direct band gap of 2.41 eV at the Γ- Γ points to the orthorhombic structure, and an indirect band gap of 2.31 eV at theM - Γ points to the tetragonal phase. It is still known that the CaTiO3 has a static dielectric constant that extrapolates to a value greater than 300 at zero temperature, and the dielectric response is dominated by low frequency (ν ~ 90cm-1) polar optical modes in which cation motion opposes oxygen motion. Our calculated lattice parameters, elastic constants, optical properties, and vibrational frequencies are found to be in good agreement with the available theoretical and experimental values. The results for the effective mass in the electron and hole carriers are also presented in this work.

  16. Granular materials under vibration and thermal cycles

    NASA Astrophysics Data System (ADS)

    Chen, Ke

    We report flow rate measurement of granular materials from a lab size silo with and without sinusoidal vibration, and the flows from a jammed container under mechanical shocks. We also report the investigation of fragility in granular materials using controlled cyclic temperature variation, or thermal cycling that induces microscopic changes in the size of the grains and the container. When placed under sinusoidal vibration, the flow rate or flux from an unjammed container decreases with the peak velocity of the vibration, and becomes a constant at the highest peak velocities. The flux under vibration follows a 5/2 power scaling rule to corrected orifice diameter, the same scaling rule that is also observed in the absence of vibration. Under vibration, granular flux is no greater than the flux without vibration. Density dilution of granular packs under vibration is likely the cause for such reduced flux, and can be described by a model based on energy balance at the vibrating boundary. The eventual saturation of flux at the highest peak velocities signifies a possible transition from granular fluid to granular gas, as the density decreases and inter-grain interaction changes. Brief flows can be initiated from a jammed container using mechanical impacts. The number of grains flowing out of the container as well as the duration of these flows follows an almost exponential decay distribution. The probability that a flow can be initiated by an impact increases with impact intensity and ratio the diameters of the orifice and the grain. The possible container size and filling depth dependence are also discussed. For the thermal cycling measurement, data show that the packing fraction of granular samples increases under thermal cycles regardless of the relative thermal expansions of the grains or the container. A heavy intruder, when passing a density threshold, sinks in a granular pile under thermal cycles. The results show that the bulk property of granular materials

  17. Noise and vibration ride comfort criteria

    NASA Technical Reports Server (NTRS)

    Dempsey, T. K.; Leatherwood, J. D.; Clevenson, S. A.

    1976-01-01

    Two of the most important factors, namely, vibration and noise, were studied to (1) determine whether composite or separate noise and vibration criteria are needed for the prediction of ride quality, (2) determine a noise correction for the previously-defined vibration criteria of the ride quality model, (3) assess whether these noise corrections depend on the nature of the vibration stimuli, i.e., deterministic as opposed to random, and (4) specify noise-vibration criteria for this combined environment. The stimuli for the study consisted of octave bands of noise centered at 500 or 2,000 Hz and vertical vibrations composed of either 5 Hz sinusoidal vibration or random vibrations centered at 5 Hz and with a 5 Hz bandwidth. The noise stimuli were presented at levels ranging from ambient to 95 dB(A) and the vibrations at levels ranging from 0.02 to 0.13g rms.

  18. Temperature dependence of electrical properties of gallium-nitride bulk single crystals doped with Mg and their evolution with annealing

    SciTech Connect

    Litwin-Staszewska, E.; Suski, T.; Piotrzkowski, R.; Grzegory, I.; Bockowski, M.; Robert, J. L.; Konczewicz, L.; Wasik, D.; Kaminska, E.; Cote, D.

    2001-06-15

    Comprehensive studies of the electrical properties of Mg-doped bulk GaN crystals, grown by high-pressure synthesis, were performed as a function of temperature up to 750{degree}C. Annealing of the samples in nitrogen ambient modifies qualitatively their resistivity values {rho} and the {rho}(T) variation. It was found that our material is characterized by a high concentration of oxygen-related donors and that the charge transport in the studied samples is determined by two types of states, one of shallow character (Mg-related state, E{sub A}{approximately}0.15eV), and the second one much more deep, E{sub 2}{approximately}0.95eV (above the valence band). Depending on the effective concentration of either states, different resistivities {rho} can be observed: lower resistivity ({rho}{lt}10{sup 4}{Omega}cm at ambient temperature) in samples with dominant E{sub A} states and very high resistivity ({rho}{gt}10{sup 6}{Omega}cm at ambient temperature) in samples with dominant E{sub 2} states. For the first type of samples, annealing at T{sub ann}{lt}500{degree}C leads to a decrease of their resistivity and is associated with an increase of the effective concentration of the shallow Mg acceptors. Annealing of both types of samples at temperatures between 600 and 750{degree}C leads to an increase of the deep state concentration. The presence of hydrogen ambient during annealing of the low-resistivity samples strongly influences their properties. The increase of the sample resistivity and an appearance of a local vibrational mode of hydrogen at 3125 cm{minus}1 were observed. These effects can be removed by annealing in hydrogen-free ambient. {copyright} 2001 American Institute of Physics.

  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. Ultrawideband temperature-dependent dielectric properties of animal liver tissue in the microwave frequency range.

    PubMed

    Lazebnik, Mariya; Converse, Mark C; Booske, John H; Hagness, Susan C

    2006-04-01

    The development of ultrawideband (UWB) microwave diagnostic and therapeutic technologies, such as UWB microwave breast cancer detection and hyperthermia treatment, is facilitated by accurate knowledge of the temperature- and frequency-dependent dielectric properties of biological tissues. To this end, we characterize the temperature-dependent dielectric properties of a representative tissue type-animal liver-from 0.5 to 20 GHz. Since discrete-frequency linear temperature coefficients are impractical and inappropriate for applications spanning wide frequency and temperature ranges, we propose a novel and compact data representation technique. A single-pole Cole-Cole model is used to fit the dielectric properties data as a function of frequency, and a second-order polynomial is used to fit the Cole-Cole parameters as a function of temperature. This approach permits rapid estimation of tissue dielectric properties at any temperature and frequency.

  2. Shape-dependent electronic properties of blue phosphorene nano-flakes

    NASA Astrophysics Data System (ADS)

    Bhatia, Pradeep; Swaroop, Ram; Kumar, Ashok

    2016-05-01

    In recent year's considerable attention has been given to the first principles method for modifying and controlling electronic properties of nano-materials. We performed DFT-based calculations on the electronic properties of zigzag-edged nano-flakes of blue phosphorene with three possible shapes namely rectangular, triangular and hexagonal. We observed that HOMO-LUMO gap of zigzag phosphorene nano-flakes with different shapes is ˜2.9 eV with H-passivations and ˜0.7 - 1.2 eV in pristine cases. Electronic properties of blue phosphorene nano-flakes show the strong dependence on their shape. We observed that distributions of molecular orbitals were strongly affected by the different shapes. Zigzag edged considered nanostructures are non-magnetic and semiconducting in nature. The shape dependent electronic properties may find applications in tunable nano-electronics.

  3. 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.

  4. Review of temperature dependence of thermal properties, dielectric properties, and perfusion of biological tissues at hyperthermic and ablation temperatures.

    PubMed

    Rossmanna, Christian; Haemmerich, Dieter

    2014-01-01

    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

  5. 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

  6. 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.

  7. Evaluation of frequency dependent non-linear optical property using long-range correction method

    NASA Astrophysics Data System (ADS)

    Yokoi, Yukina; Ishimaru, Hiroki; Kamiya, Muneaki; Sekino, Hideo

    2015-02-01

    We for the first time performed a systematic evaluation of dynamic second hyperpolarizabilities corresponding to all the third-order Nonlinear Optical (NLO) processes using Time Dependent Density Functional Theory (TDDFT) with exchange functional corrected for long-range interaction. We develop a program system which quantitatively evaluate the frequency dependent non-linear optical property of molecules, and apply to the polyene molecules of different lengths. The dispersion curves obtained for each NLO processes have divergence at the frequency corresponding to the one predicted by Sum Over State (SOS) interpretation of the property.

  8. The dynamic, size-dependent properties of [5]-[12]cycloparaphenylenes.

    PubMed

    Darzi, Evan R; Jasti, Ramesh

    2015-09-21

    [n]Cycloparaphenylenes (or "carbon nanohoops") are cyclic fragments of carbon nanotubes that consist of n para linked benzene rings. These strained, all sp(2) hybridized macrocycles, have size-dependent optical and electronic properties that are the most dynamic at the smallest size regime where n = 5-12. This review highlights the unique physical phenomena surrounding this class of polycyclic aromatic hydrocarbons, specifically emphasizing the novel structural, optical, and electronic properties of [5]-[12]CPPs. PMID:25913289

  9. 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.

  10. Temperature dependence of the optical properties of liquid benzene in the infrared between 25 and 50 degrees C.

    PubMed

    Keefe, C Dale; Gillis, Elizabeth A L

    2008-08-01

    The vibrational properties of benzene have long been a topic of interest. A recent comparison presented in the literature of the liquid and gas intensities at 25 degrees C have revealed some intriguing results regarding how the interaction between the hydrogens and the neighbouring pi-clouds in the liquid affect the vibrational intensities. To gain insight into the effect of temperature on the optical properties of liquid benzene and these interactions, the optical constants of liquid benzene have been determined through transmission measurements between 7,400 and 800 cm(-1). The spectra were measured in cells with KBr windows over a path length range of 15-1,000 microm and were collected over a temperature range of 30-50 degrees C in 5 degrees C increments. Variations in the imaginary molar polarizability spectra are examined and compared to a similar study of liquid toluene completed several years ago.

  11. 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.

  12. Random Vibrations

    NASA Technical Reports Server (NTRS)

    Messaro. Semma; Harrison, Phillip

    2010-01-01

    Ares I Zonal Random vibration environments due to acoustic impingement and combustion processes are develop for liftoff, ascent and reentry. Random Vibration test criteria for Ares I Upper Stage pyrotechnic components are developed by enveloping the applicable zonal environments where each component is located. Random vibration tests will be conducted to assure that these components will survive and function appropriately after exposure to the expected vibration environments. Methodology: Random Vibration test criteria for Ares I Upper Stage pyrotechnic components were desired that would envelope all the applicable environments where each component was located. Applicable Ares I Vehicle drawings and design information needed to be assessed to determine the location(s) for each component on the Ares I Upper Stage. Design and test criteria needed to be developed by plotting and enveloping the applicable environments using Microsoft Excel Spreadsheet Software and documenting them in a report Using Microsoft Word Processing Software. Conclusion: Random vibration liftoff, ascent, and green run design & test criteria for the Upper Stage Pyrotechnic Components were developed by using Microsoft Excel to envelope zonal environments applicable to each component. Results were transferred from Excel into a report using Microsoft Word. After the report is reviewed and edited by my mentor it will be submitted for publication as an attachment to a memorandum. Pyrotechnic component designers will extract criteria from my report for incorporation into the design and test specifications for components. Eventually the hardware will be tested to the environments I developed to assure that the components will survive and function appropriately after exposure to the expected vibration environments.

  13. 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

  14. Differences in time-dependent mechanical properties between extruded and molded hydrogels.

    PubMed

    Ersumo, N; Witherel, C E; Spiller, K L

    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

  15. Effect of Densification on the Density of Vibrational States of Glasses

    SciTech Connect

    Monaco, A.; Chumakov, A. I.; Monaco, G.; Crichton, W. A.; Rueffer, R.; Meyer, A.; Comez, L.; Fioretto, D.; Korecki, J.

    2006-09-29

    We studied the effect of densification on the vibrational dynamics of a Na{sub 2}FeSi{sub 3}O{sub 8} glass. The density of vibrational states (DOS) has been measured using nuclear inelastic scattering. The corresponding changes in the microscopic, intermediate-range, and macroscopic properties have also been investigated. The results reveal that, in the absence of local structure transformations, the Debye level and the glass-specific excess of vibrational states above it have the same dependence on density, and the evolution of the DOS is fully described by the transformation of the elastic medium.

  16. Superconducting layer thickness dependence of magnetic relaxation property in CVD processed YGdBCO coated conductors

    NASA Astrophysics Data System (ADS)

    Takahashi, Y.; Kiuchi, M.; Otabe, E. S.; Matsushita, T.; Shikimachi, K.; Watanabe, T.; Kashima, N.; Nagaya, S.

    2011-11-01

    One of the most important properties of coated conductors for Superconducting Magnetic Energy Storage (SMES) is the relaxation property of persistent superconducting current. This property can be quantitatively characterized by the apparent pinning potential U0∗. In this paper, the dependence of U0∗ on the thickness of superconducting layer d is investigated in the range of 0.33-1.43 μm at the temperature range of 20-30 K and in magnetic fields up to 6.5 T for Y 0.7Gd 0.3Ba 2Cu 3O 7- δ coated conductors. It was found that the value of critical current density did not appreciably depend on d at 20 K. This indicates that no structural deterioration of superconducting layer occurs during the process of increasing thickness. U0∗ increases and then tends to decrease with an increasing magnetic field. The magnetic field at which U0∗ starts to decrease increases with increasing thickness. This property was analyzed using the flux creep-flow model. Application of scaling law is examined for the dependence of U0∗ on magnetic field and temperature. It was found that the dependence could be expressed using scaling parameters B,U0 peak∗ in the temperature range 20-30 K.

  17. Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights

    NASA Astrophysics Data System (ADS)

    Chakraborty, Somendra Nath; English, Niall J.

    2015-10-01

    Equilibrium molecular dynamics (MD) simulations have been performed on cubic (sI and sII) polymorphs of methane hydrate, and hexagonal ice (ice Ih), to study the dynamical properties of hydrogen-bond vibrations and hydrogen-bond self-energy. It was found that hydrogen-bond energies are greatest in magnitude in sI hydrates, followed by sII, and their energies are least in magnitude in ice Ih. This is consistent with recent MD-based findings on thermal conductivities for these various materials [N. J. English and J. S. Tse, Phys. Rev. Lett. 103, 015901 (2009)], in which the lower thermal conductivity of sI methane hydrate was rationalised in terms of more strained hydrogen-bond arrangements. Further, modes for vibration and energy-transfer via hydrogen bonds in sI hydrate were found to occur at higher frequencies vis-à-vis ice Ih and sII hydrate in both the water-librational and OH⋯H regions because of the more strained nature of hydrogen bonds therein.

  18. Influence of catalytic gold and silver metal nanoparticles on structural, optical, and vibrational properties of silicon nanowires synthesized by metal-assisted chemical etching

    NASA Astrophysics Data System (ADS)

    Dawood, M. K.; Tripathy, S.; Dolmanan, S. B.; Ng, T. H.; Tan, H.; Lam, J.

    2012-10-01

    We report on the structural and vibrational characterization of silicon (Si) nanowire arrays synthesized by metal-assisted chemical etching (MACE) of Si deposited with metal nanoparticles. Gold (Au) and silver (Ag) metal nanoparticles were synthesized by glancing angle deposition, and MACE was performed in a mixture of H2O2 and HF solution. We studied the structural differences between Au and Ag-etched Si nanowires. The morphology of the synthesized nanowires was characterized by scanning electron microscopy and transmission electron microscopy. The optical and vibrational properties of the Si nanostructures were studied by photoluminescence and Raman spectroscopy using three different excitation sources (UV, visible, and near-infrared) and are correlated to their microstructures. The structural differences between Au-etched and Ag-etched nanowires are due to the higher degree of hole injection by the Au nanoparticle and diffusion into the Si nanowires, causing enhanced Si etching by HF on the nanowire surface. Au-etched nanowires were observed to be mesoporous throughout the nanowire while Ag-etched nanowires consisted of a thin porous layer around the crystalline core. In addition, the surface-enhanced resonant Raman scattering observed is attributed to the presence of the sunken metal nanoparticles. Such Si nanostructures may be useful for a wide range of applications such as photovoltaic and biological and chemical sensing.

  19. Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights.

    PubMed

    Chakraborty, Somendra Nath; English, Niall J

    2015-10-21

    Equilibrium molecular dynamics (MD) simulations have been performed on cubic (sI and sII) polymorphs of methane hydrate, and hexagonal ice (ice Ih), to study the dynamical properties of hydrogen-bond vibrations and hydrogen-bond self-energy. It was found that hydrogen-bond energies are greatest in magnitude in sI hydrates, followed by sII, and their energies are least in magnitude in ice Ih. This is consistent with recent MD-based findings on thermal conductivities for these various materials [N. J. English and J. S. Tse, Phys. Rev. Lett. 103, 015901 (2009)], in which the lower thermal conductivity of sI methane hydrate was rationalised in terms of more strained hydrogen-bond arrangements. Further, modes for vibration and energy-transfer via hydrogen bonds in sI hydrate were found to occur at higher frequencies vis-à-vis ice Ih and sII hydrate in both the water-librational and OH⋯H regions because of the more strained nature of hydrogen bonds therein. PMID:26493912

  20. Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insights.

    PubMed

    Chakraborty, Somendra Nath; English, Niall J

    2015-10-21

    Equilibrium molecular dynamics (MD) simulations have been performed on cubic (sI and sII) polymorphs of methane hydrate, and hexagonal ice (ice Ih), to study the dynamical properties of hydrogen-bond vibrations and hydrogen-bond self-energy. It was found that hydrogen-bond energies are greatest in magnitude in sI hydrates, followed by sII, and their energies are least in magnitude in ice Ih. This is consistent with recent MD-based findings on thermal conductivities for these various materials [N. J. English and J. S. Tse, Phys. Rev. Lett. 103, 015901 (2009)], in which the lower thermal conductivity of sI methane hydrate was rationalised in terms of more strained hydrogen-bond arrangements. Further, modes for vibration and energy-transfer via hydrogen bonds in sI hydrate were found to occur at higher frequencies vis-à-vis ice Ih and sII hydrate in both the water-librational and OH⋯H regions because of the more strained nature of hydrogen bonds therein.

  1. 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.

  2. A finite element technique for non-deterministic thermal deformation analyses including temperature dependent material properties

    NASA Technical Reports Server (NTRS)

    Case, W. R., Jr.; Walston, W. H., Jr.

    1977-01-01

    A technique utilizing the finite element displacement method is developed for the static analysis of structures subjected to non-deterministic thermal loading in which the material properties, assumed isotropic, are temperature dependent. Matrix equations are developed for the first two statistical moments of the displacements using a third order series expansion for the displacements in terms of the random temperatures. Sample problems are included to demonstrate the range of applicability of the third order series solutions. These solutions are compared with results from Monte Carlo analyses and also, for some problems, with solutions obtained by numerically integrating equations for the statistical properties of the displacements. In general, it is shown that the effect of temperature dependent material properties can have a significant effect on the covariances of the displacements.

  3. 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.

  4. Computational modeling of the dependence of kindling rate on network properties

    NASA Astrophysics Data System (ADS)

    Biswal, B.; Niranjan, B. R.; Ullal, G.; Dasgupta, C.

    2006-05-01

    The dependence of the rate of kindling on network properties, such as the number of neurons, number of stored memories, and the number of neurons used to store each memory, is studied through computer simulations of an appropriate neural network model for kindling of focal epilepsy. Simulations are performed for models of both chemical and electrical kindling. Larger and more complex networks are found to take longer time to kindle, as observed in experiments. The nature of the dependence of the kindling rate on network properties is somewhat different between the two types of kindling. A simple analysis of the process of chemical kindling is presented, which provides a semi-quantitative explanation of the behavior observed in our simulations. This analysis also shows that our main conclusions about the dependence of the kindling rate on the size and complexity of the network are independent of some of the assumptions made in our modeling.

  5. 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. PMID

  6. 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.

  7. 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.

  8. Introduction of a valence space in quasiparticle random-phase approximation: Impact on vibrational mass parameters and spectroscopic properties

    NASA Astrophysics Data System (ADS)

    Lechaftois, F.; Deloncle, I.; Péru, S.

    2015-09-01

    For the first time, using a unique finite-range interaction (D1M Gogny force), a fully coherent and time-feasible calculation of the Bohr Hamiltonian vibrational mass is envisioned in a Hartree-Fock-Bogoliubov + quasiparticle random-phase approximation (QRPA) framework. In order to reach a reasonable computation time, we evaluate the feasibility of this method by considering two restrictions for the QRPA: the Tamm-Dancoff approximation and the insertion of a valence space. We validate our approach in the even-even tin isotopes by comparing the convergence scheme of the mass parameter with those of built-in QRPA outputs: excited-state energy and reduced transition probability. The seeming convergence of these intrinsic quantities is shown to be misleading and the difference with the theoretical expected value is quantified. This work is a primary step towards the systematic calculation of mass parameters.

  9. Theoretical investigation on the non-linear optical properties, vibrational spectroscopy and frontier molecular orbital of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide molecule.

    PubMed

    Xiao-Hong, Li; Hong-Ling, Cui; Rui-Zhou, Zhang; Xian-Zhou, Zhang

    2015-02-25

    The vibrational frequencies of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide (HB-CA) in the ground state have been calculated using density functional method (B3LYP) with B3LYP/6-311++G(d,p) basis set. The analysis of natural bond orbital was also performed. The IR spectra were obtained and interpreted by means of potential energies distributions (PEDs) using MOLVIB program. In addition, the results show that there exists C-H⋯O hydrogen bond in the title compound, which is confirmed by the natural bond orbital analysis. The predicted NLO properties show that the title compound is a good candidate as nonlinear optical material. The analysis of frontier molecular orbitals shows that HB-CA has high excitation energies, good stability and high chemical hardness. The analysis of MEP map shows the negative and the positive potential sites.

  10. Crystal structure, vibrational spectra and non-linear optical properties of diethylenetriammonium hexabromobismuthate: C4H16N3BiBr6.

    PubMed

    Dammak, Hajer; Feki, Habib; Boughzala, Habib; Abid, Younes

    2015-02-25

    A new organic-inorganic material, diethylenetriammonium hexabromobismuthate (C4H16N3)BiBr6, was synthesized and characterized by X-ray diffraction, infrared absorption, Raman spectroscopy scattering and optical absorption. The crystal lattice is composed of discrete [BiBr6] anions surrounded by diethylenetriammonium cations. The title compound crystallizes in the non-centro-symmetric space group P212121 of orthorhombic system. Theoretical calculations were performed using density functional theory (DFT) at B3LYP/LanL2DZ level of theory for studying the molecular structure, vibrational spectra and non-linear optical (NLO) properties of the investigated molecule in the ground state. Good consistency is found between the calculated results and the experimental structure, IR, and Raman spectra. The results also show that the title compound might have important NLO behavior and can be a potential new nonlinear optical (NLO) material of interest. PMID:25305616

  11. Electrical Properties of Thickness-Vibration-Mode Multilayer Piezoelectric Transformer using Low-Temperature-Sintering-Modified PbTiO3 Ceramics

    NASA Astrophysics Data System (ADS)

    Yoo, Juhyun; Kim, Dohyung; Yoo, Kyungjin; Oh, Hyungsuk; Lee, Ilha; Lee, Sangho; Hwang, Larkhoon; Jeong, Yeongho

    2007-10-01

    In this study, a low temperature sintering thickness-vibration-mode multilayer piezoelectric transformer for a DC-DC converter was manufactured using (Pb0.76Ca0.23Sr0.01)Ti0.96(Mn1/3Sb2/3)0.04O3 ceramics. Its electrical properties were investigated according to the variations in frequency and load resistance. The voltage step-up ratio of the multilayer piezoelectric transformer showed a maximum value at a resonant frequency of 1.444 MHz and increased with an increase in load resistance. The efficiency of the multilayer piezoelectric transformer showed the highest value at a load resistance of 17 Ω. The output power increased with increasing input voltage. When the output impedance of the multilayer piezoelectric transformer coincided with the load resistance, output power showed the highest value of 18 W within a 20 °C temperature increase.

  12. Vibrational properties of a Σ5( 3 1 0 )[ 0 0 1 ] NiO grain boundary: a local analysis by molecular dynamics simulation

    NASA Astrophysics Data System (ADS)

    Karakasidis, Theodoros E.

    2002-08-01

    Using molecular dynamics and a rigid ion potential we studied the vibrational properties of a Σ5(3 1 0)[0 0 1] tilt grain boundary in NiO. We calculated the local density of states and the mean square displacement (MSD) of the cation and ion sublattice for a wide temperature range. We examined their behaviour in the directions parallel and normal to the boundary as a function from the grain boundary plane. We found that the local phonon density of states of the sites of the boundary are altered with comparison to the bulk presenting in general a shift towards lower frequencies in the direction normal to the boundary and toward higher frequencies in the direction parallel to the grain boundary. This anisotropy, which is conformed by the results of the MSDs, is maintained up to high temperatures. We have also observed that the increase of temperature leads to the gradual loosening of the binding of atoms.

  13. Theoretical investigation on the non-linear optical properties, vibrational spectroscopy and frontier molecular orbital of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide molecule

    NASA Astrophysics Data System (ADS)

    Xiao-Hong, Li; Hong-Ling, Cui; Rui-Zhou, Zhang; Xian-Zhou, Zhang

    2015-02-01

    The vibrational frequencies of (E)-2-cyano-3-(3-hydroxyphenyl)acrylamide (HB-CA) in the ground state have been calculated using density functional method (B3LYP) with B3LYP/6-311++G(d,p) basis set. The analysis of natural bond orbital was also performed. The IR spectra were obtained and interpreted by means of potential energies distributions (PEDs) using MOLVIB program. In addition, the results show that there exists Csbnd H⋯O hydrogen bond in the title compound, which is confirmed by the natural bond orbital analysis. The predicted NLO properties show that the title compound is a good candidate as nonlinear optical material. The analysis of frontier molecular orbitals shows that HB-CA has high excitation energies, good stability and high chemical hardness. The analysis of MEP map shows the negative and the positive potential sites.

  14. Annealing temperature and thickness dependencies of structural and magnetic properties of Co2FeAl thin films

    NASA Astrophysics Data System (ADS)

    Belmeguenai, M.; Gabor, M. S.; Zighem, F.; Roussigné, Y.; Faurie, D.; Tiusan, C.

    2016-09-01

    Co2FeAl (CFA) thin films, of various thicknesses (3 nm≤t ≤50 nm ), have been grown by sputtering on (001) MgO single-crystal substrates and annealed at different temperatures (RT≤Ta≤600 ∘C , where RT is the room temperature). The influence of the CFA thickness (t ), as well as ex situ annealing temperature (Ta), on the magnetic and structural properties has been investigated by x-ray diffraction (XRD), vibrating sample magnetometry, and broadband microstrip ferromagnetic resonance (MS-FMR). The XRD revealed an epitaxial growth of the films with the cubic [001] CFA axis normal to the substrate plane and that the chemical order varies from the B 2 phase to the A 2 phase when decreasing t or Ta. The deduced lattice parameters showed an in-plane tetragonal distortion and in-plane and out-plane strains that increase with Ta and 1 /t . For all Ta values, the variation of the effective magnetization, deduced from the fit of MS-FMR measurements, shows two different regimes separated by a critical thickness, which is Ta dependent. It decreases (increases) linearly with the inverse thickness (1 /t ) in the first (second) regime due to the contribution of the magnetoelastic anisotropy to surface (to volume) anisotropy. The observed behavior has been analyzed through a model allowing for the separation of the magnetocrystalline, magnetoelastic, and Néel-type interface anisotropy constants to the surface and the volume anisotropies. Similar behavior has been observed for the effective fourfold anisotropy field which governs the in-plane anisotropy present in all the samples. Finally, the MS-FMR data also allow one to conclude that the gyromagnetic factor remains constant and that the exchange stiffness constant increases with Ta.

  15. Coherent vibrational climbing in carboxyhemoglobin.

    PubMed

    Ventalon, Cathie; Fraser, James M; Vos, Marten H; Alexandrou, Antigoni; Martin, Jean-Louis; Joffre, Manuel

    2004-09-01

    We demonstrate vibrational climbing in the CO stretch of carboxyhemoglobin pumped by midinfrared chirped ultrashort pulses. By use of spectrally resolved pump-probe measurements, we directly observed the induced absorption lines caused by excited vibrational populations up to v = 6. In some cases, we also observed stimulated emission, providing direct evidence of vibrational population inversion. This study provides important spectroscopic parameters on the CO stretch in the strong-field regime, such as transition frequencies and dephasing times up to the v = 6 to v = 7 vibrational transition. We measured equally spaced vibrational transitions, in agreement with the energy levels of a Morse potential up to v = 6. It is interesting that the integral of the differential absorption spectra was observed to deviate far from zero, in contrast to what one would expect from a simple one-dimensional Morse model assuming a linear dependence of dipole moment with bond length.

  16. Synthesis, crystal structure, vibrational spectroscopy, optical properties and theoretical studies of a new organic-inorganic hybrid material: [((CH3)2NH2)(+)]6·[(BiBr6)(3-)]2.

    PubMed

    Ben Ahmed, A; Feki, H; Abid, Y

    2014-12-10

    A new organic-inorganic hybrid material, [((CH3)2NH2)(+)]6·[(BiBr6)(3-)]2, has been synthesized and characterized by X-ray diffraction, FT-IR, Raman spectroscopy and UV-Visible absorption. The studied compound crystallizes in the triclinic system, space group P1¯ with the following parameters: a=8.4749(6)(Å), b=17.1392(12)(Å), c=17.1392(12)(Å), α=117.339(0)°, β=99.487(0)°, γ=99.487(0)° and Z=2. The crystal lattice is composed of a two discrete (BiBr6)(3-) anions surrounded by six ((CH3)2NH2)(+) cations. Complex hydrogen bonding interactions between (BiBr6)(3-) and organic cations from a three-dimensional network. Theoretical calculations were performed using density functional theory (DFT) for studying the molecular structure, vibrational spectra and optical properties of the investigated molecule in the ground state. The full geometry optimization of designed system is performed using DFT method at B3LYP/LanL2DZ level of theory using the Gaussian03. The optimized geometrical parameters obtained by DFT calculations are in good agreement with single crystal XRD data. The vibrational spectral data obtained from FT-IR and Raman spectra are assigned based on the results of the theoretical calculations. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results complements with the experimental findings. The simulated spectra satisfactorily coincide with the experimental UV-Visible spectrum. The results show good consistent with the experiment and confirm the contribution of metal orbital to the HOMO-LUMO boundary. PMID:24967541

  17. Size dependent magnetic and electrical properties of Ba-doped nanocrystalline BiFeO3

    NASA Astrophysics Data System (ADS)

    Hasan, Mehedi; Hakim, M. A.; Basith, M. A.; Hossain, Md. Sarowar; Ahmmad, Bashir; Zubair, M. A.; Hussain, A.; Islam, Md. Fakhrul

    2016-03-01

    Improvement in magnetic and electrical properties of multiferroic BiFeO3 in conjunction with their dependence on particle size is crucial due to its potential applications in multifunctional miniaturized devices. In this investigation, we report a study on particle size dependent structural, magnetic and electrical properties of sol-gel derived Bi0.9Ba0.1FeO3 nanoparticles of different sizes ranging from ˜ 12 to 49 nm. The substitution of Bi by Ba significantly suppresses oxygen vacancies, reduces leakage current density and Fe2+ state. An improvement in both magnetic and electrical properties is observed for 10 % Ba-doped BiFeO3 nanoparticles compared to its undoped counterpart. The saturation magnetization of Bi0.9Ba0.1FeO3 nanoparticles increase with reducing particle size in contrast with a decreasing trend of ferroelectric polarization. Moreover, a first order metamagnetic transition is noticed for ˜ 49 nm Bi0.9Ba0.1FeO3 nanoparticles which disappeared with decreasing particle size. The observed strong size dependent multiferroic properties are attributed to the complex interaction between vacancy induced crystallographic defects, multiple valence states of Fe, uncompensated surface spins, crystallographic distortion and suppression of spiral spin cycloid of BiFeO3.

  18. Temperature and momentum dependence of single-particle properties in hot asymmetric nuclear matter

    SciTech Connect

    Moustakidis, Ch. C.

    2008-11-15

    We have studied the effects of momentum-dependent interactions on the single-particle properties of hot asymmetric nuclear matter. In particular, the single-particle potential of protons and neutrons as well as the symmetry potential have been studied within a self-consistent model using a momentum-dependent effective interaction. In addition, the isospin splitting of the effective mass has been derived from the above model. In each case temperature effects have been included and analyzed. The role of the specific parametrization of the effective interaction used in the present work has been investigated. It has been concluded that the behavior of the symmetry potential depends strongly on the parametrization of the interaction part of the energy density and the momentum dependence of the regulator function. The effects of the parametrization have been found to be less pronounced on the isospin mass splitting.

  19. Vibration analyzer

    NASA Technical Reports Server (NTRS)

    Bozeman, Richard J., Jr. (Inventor)

    1990-01-01

    The invention relates to monitoring circuitry for the real time detection of vibrations of a predetermined frequency and which are greater than a predetermined magnitude. The circuitry produces an instability signal in response to such detection. The circuitry is particularly adapted for detecting instabilities in rocket thrusters, but may find application with other machines such as expensive rotating machinery, or turbines. The monitoring circuitry identifies when vibration signals are present having a predetermined frequency of a multi-frequency vibration signal which has an RMS energy level greater than a predetermined magnitude. It generates an instability signal only if such a vibration signal is identified. The circuitry includes a delay circuit which responds with an alarm signal only if the instability signal continues for a predetermined time period. When used with a rocket thruster, the alarm signal may be used to cut off the thruster if such thruster is being used in flight. If the circuitry is monitoring tests of the thruster, it generates signals to change the thruster operation, for example, from pulse mode to continuous firing to determine if the instability of the thruster is sustained once it is detected.

  20. Size dependent magnetic and optical properties in diamond shaped graphene quantum dots: A DFT study

    NASA Astrophysics Data System (ADS)

    Das, Ritwika; Dhar, Namrata; Bandyopadhyay, Arka; Jana, Debnarayan

    2016-12-01

    The magnetic and optical properties of diamond shaped graphene quantum dots (DSGQDs) have been investigated by varying their sizes with the help of density functional theory (DFT). The study of density of states (DOS) has revealed that the Fermi energy decreases with increase in sizes (number of carbon atoms). The intermediate structure with 30 carbon atoms shows the highest magnetic moment (8 μB, μB being the Bohr magneton). The shifting of optical transitions to higher energy in smallest DSGQD (16 carbon atoms) bears the signature of stronger quantum confinement. However, for the largest structure (48 carbon atoms) multiple broad peaks appear in case of parallel polarization and in this case electron energy loss spectra (EELS) peak (in the energy range 0-5 eV) is sharp in nature (compared to high energy peak). This may be attributed to π plasmon and the broad peak (in the range 10-16 eV) corresponds to π + σ plasmon. A detail calculation of the Raman spectra has indicated some prominent mode of vibrations which can be used to characterize these structures (with hydrogen terminated dangling bonds). We think that these theoretical observations can be utilized for novel device designs involving DSGQDs.

  1. Temperature dependence of the optical properties of VO2 deposited on sapphire with different orientations

    NASA Astrophysics Data System (ADS)

    Nazari, M.; Zhao, Y.; Kuryatkov, V. V.; Fan, Z. Y.; Bernussi, A. A.; Holtz, M.

    2013-01-01

    Spectroscopic ellipsometry studies are reported for vanadium dioxide grown on c-, m-, and r-plane sapphire substrates. The crystallographic orientation of the VO2 depends strongly on the substrate, producing diverse strains in the layers which affect the interband transition energies and the phase transition temperatures. These structural differences correlate with distinct variations of the optical transitions observed in the ellipsometry results. For the m- and r-plane substrates, the VO2 appears to transform abruptly from the monoclinic phase to the rutile R structure as temperature is increased. In contrast, VO2 deposited on c-plane sapphire exhibits a sluggish transformation. For the m-plane sample, the energy gap collapses over a narrow temperature range. For the c-plane case, a broad temperature range is obtained between the onset and completion of the transformation. Raman studies of the vibrational structure show that internal stresses due to expansion and contraction across the phase transitions impacts the observed phonon energies.

  2. Monitoring processing properties of high performance thermoplastics using frequency dependent electromagnetic sensing

    NASA Technical Reports Server (NTRS)

    Kranbuehl, D. E.; Delos, S. E.; Hoff, M. S.; Weller, L. W.; Haverty, P. D.

    1987-01-01

    An in situ NDE dielectric impedance measurement method has been developed for ascertaining the cure processing properties of high temperature advanced thermoplastic and thermosetting resins, using continuous frequency-dependent measurements and analyses of complex permittivity over 9 orders of magnitude and 6 decades of frequency at temperatures up to 400 C. Both ionic and Debye-like dipolar relaxation processes are monitored. Attention is given to LARC-TPI, PEEK, and poly(arylene ether) resins' viscosity, glass transition temperature, recrystallization, and residual solvent content and evolution properties.

  3. Pressure dependence of structural and dynamical properties in melt sulfur: Evidence for two successive chain breakages

    NASA Astrophysics Data System (ADS)

    Zhao, G.; Mu, H. F.

    2014-11-01

    Using ab initio molecular dynamics simulations, the pressure dependence of structural and dynamical properties in melt sulfur along 1085 K isotherm was studied with pressure range from 4.18 to 15.8 GPa. It was found that the atomic chains in melt sulfur abruptly break twice with increasing pressure. The electric density of state near EF and the diffusion coefficient both show abrupt increase along with these two times of breakages. These changes would strongly influence the physical properties such as conductivity and viscosity. However, the density discontinuity along the isotherm, indication of a first-order phase transition, was not found.

  4. Temperature-dependent mechanical properties of single-layer molybdenum disulphide: Molecular dynamics nanoindentation simulations

    NASA Astrophysics Data System (ADS)

    Zhao, Junhua; Jiang, Jin-Wu; Rabczuk, Timon

    2013-12-01

    The temperature-dependent mechanical properties of single-layer molybdenum disulphide (MoS2) are obtained using molecular dynamics (MD) nanoindentation simulations. The Young's moduli, maximum load stress, and maximum loading strain decrease with increasing temperature from 4.2 K to 500 K. The obtained Young's moduli are in good agreement with those using our MD uniaxial tension simulations and the available experimental results. The tendency of maximum loading strain with different temperature is opposite with that of metal materials due to the short range Stillinger-Weber potentials in MoS2. Furthermore, the indenter tip radius and fitting strain effect on the mechanical properties are also discussed.

  5. Moisture storage parameters of porous building materials as time-dependent properties

    NASA Astrophysics Data System (ADS)

    Záleská, Martina; Pavlíková, Milena; Pavlík, Zbyšek

    2016-06-01

    Three different types of bricks and two different types of sandstones are studied in terms of measurement moisture storage parameters for over-hygroscopic moisture area using pressure plate device. For researched materials, basic physical properties as bulk density, matrix density and total open porosity are determined. From the obtained data of moisture storage measurement, the water retention curves and curves of degree of saturation in dependence on suction pressure are constructed. Water retention curve (also called suction curve, capillary potential curve, capillary-pressure function and capillary-moisture relationship) is the basic material property used in models for simulation of moisture storage in porous building materials.

  6. Temperature-dependent photoluminescence properties of quaternary ZnAgInS quantum dots.

    PubMed

    Zhou, Ping; Zhang, Xiaosong; Liu, Xiaojuan; Xu, Jianping; Li, Lan

    2016-08-22

    A series of ZnAgInS (ZAIS) quantum dots were synthesized and their optical properties were tuned by adjusting the reaction times from 5 to 30 min. The emission spectra were observed ranging from 619 to 667 nm. The temperature-dependent photoluminescence properties of ZAIS QDs were investigated from 10 K to 300 K that show a blue shift of spectra line with increasing intensity as well as broadening of spectral line owing to the coupling of the carrier to acoustic phonon. We have also discussed and investigated the internal luminescence mechanism of ZAIS QDs. PMID:27557228

  7. Mechanical properties of ethylene-octene copolymer (EOC) - lignocellulosic fillers biocomposites in dependence to filler content

    NASA Astrophysics Data System (ADS)

    Zykova, Anna; Pantyukhov, Petr; Popov, Anatoly

    2016-05-01

    The mechanical properties of biocomposites based on ethylene-octene copolymer were studied. The aim of present work was to investigate the mechanical properties of composites based on ethylene-octene copolymer (EOC) in dependence to type of the filler, filler content and trade mark of EOC. Addition of fillers (wood flour or seed flax straw) decreases elongation at break and decreases unsignificantly tensile strenght of examined copolymers. Particles of filler increase the toughness of polymer chain, which leads to decline of elongation at break. Biocomposites with wood flour had higher tensile strength and elongation at break than the composites with flax straw.

  8. Shape and edge dependent electronic and magnetic properties of silicene nano-flakes

    SciTech Connect

    Mohan, Brij Pooja,; Ahluwalia, P. K.; Kumar, Ashok

    2015-06-24

    We performed first-principle study of the geometric, electronic and magnetic properties of arm-chair and zigzag edge silicene nano-flakes of triangular and hexagonal shapes. Electronic properties of silicene nano-flakes show strong dependence on their edge structure and shape. The considered nanostructures shows energy gap ranging ∼ 0.4 – 1.0 eV. Zigzag edged triangular nano-flake is magnetic and semiconducting in nature with 4.0 µ{sub B} magnetic moment and ∼ 0.4 eV energy gap.

  9. Conformational stability, vibrational spectra, NLO properties, NBO and thermodynamic analysis of 2-amino-5-bromo-6-methyl-4-pyrimidinol for dye sensitized solar cells by DFT methods

    NASA Astrophysics Data System (ADS)

    Gladis Anitha, E.; Joseph Vedhagiri, S.; Parimala, K.

    2015-04-01

    The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra of 2-amino-5-bromo-6-methyl-4-pyrimidinol (ABrMP) were recorded in the region 4000-400 and 3500-100 cm-1, respectively. The conformational stability, geometrical structure, vibrational frequencies, infrared intensities and Raman activities were carried out by DFT (B3LYP and LSDA) methods with 6-311++G(d,p) basis set. The calculated results show good agreement with observed spectra. The charge delocalization have been analyzed using NBO analysis by LSDA/6-311++G(d,p) level of theory. The NLO properties (μ, α0, Δα, β0 and βvec) have been computed quantum mechanically. The calculated HOMO and LUMO energies show that, the charge transfer occurs within the molecule. The solvent effects have been calculated using TD-DFT and the results are in good agreement with experimental measurements. The other molecular properties like Mulliken population analysis, electrostatic potential (ESP) and thermodynamic properties of the title compound at the different temperatures have been calculated.

  10. Conformational stability, vibrational spectra, NLO properties, NBO and thermodynamic analysis of 2-amino-5-bromo-6-methyl-4-pyrimidinol for dye sensitized solar cells by DFT methods.

    PubMed

    Anitha, E Gladis; Vedhagiri, S Joseph; Parimala, K

    2015-04-01

    The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra of 2-amino-5-bromo-6-methyl-4-pyrimidinol (ABrMP) were recorded in the region 4000-400 and 3500-100 cm(-1), respectively. The conformational stability, geometrical structure, vibrational frequencies, infrared intensities and Raman activities were carried out by DFT (B3LYP and LSDA) methods with 6-311++G(d,p) basis set. The calculated results show good agreement with observed spectra. The charge delocalization have been analyzed using NBO analysis by LSDA/6-311++G(d,p) level of theory. The NLO properties (μ, α0, Δα, β0 and βvec) have been computed quantum mechanically. The calculated HOMO and LUMO energies show that, the charge transfer occurs within the molecule. The solvent effects have been calculated using TD-DFT and the results are in good agreement with experimental measurements. The other molecular properties like Mulliken population analysis, electrostatic potential (ESP) and thermodynamic properties of the title compound at the different temperatures have been calculated.

  11. Temperature dependent spin transport properties of platinum inferred from spin Hall magnetoresistance measurements

    SciTech Connect

    Meyer, Sibylle Althammer, Matthias; Geprägs, Stephan; Opel, Matthias; Goennenwein, Sebastian T. B.; Gross, Rudolf

    2014-06-16

    We study the temperature dependence of the spin Hall magnetoresistance (SMR) in yttrium iron garnet/platinum hybrid structures via magnetization orientation dependent magnetoresistance measurements. Our experiments show a decrease of the SMR magnitude with decreasing temperature. Using the sensitivity of the SMR to the spin transport properties of the normal metal, we interpret our data in terms of a decrease of the spin Hall angle in platinum from 0.11 at room temperature to 0.075 at 10 K, while the spin diffusion length and the spin mixing conductance of the ferrimagnetic insulator/normal metal interface remain almost constant.

  12. The Modification of Time-Dependent Mechanical Properties of Polyamides due to Sterilization

    NASA Astrophysics Data System (ADS)

    Florjancic, Urska; Zupancic, Barbara; Sutton, Elizabeth; Sitar, Ksenija Rener; Marion, Ljubo; Batista, Urska; Groselj, Dusan; Emri, Igor

    2008-07-01

    We examine the effect of sterilization on functionality and durability of Polyamide 6. Nowadays there are several applications of this material in medicine in a form of surgical sewing material, vascular catheters and other implants. Understanding the time-dependent behavior of PA-6 is critical in predicting the durability of different medical products made from this polymer. We show that two PA-6 materials having different initial kinetics and processed with the same technology, when exposed to sterilization, change their time-dependent mechanical properties, and hence the durability in significantly different ways.

  13. Analytical model of the temperature dependent properties of microresonators immersed in a gas

    SciTech Connect

    Ilin, E. A.; Kehrbusch, J.; Radzio, B.; Oesterschulze, E.

    2011-02-01

    A comprehensive theoretical model of microresonators immersed in a viscous gas of varying temperature is presented and verified by experiments. Analytical expressions for both the temperature dependent resonant frequency and quality factor of the first flexural eigenmode were derived extending Sader's theory of viscous damping to small temperature variations. The model provides useful implications for the thermal stabilization of microresonators immersed in a gas as well as for the reduction in the influence of the temperature dependent gas properties on the resonant frequency. Finally, an analytical expression is deduced for the mass detection capability of a microresonator that undergoes temperature variations.

  14. Free volume dependent fluorescence property of PMMA composite: Positron annihilation studies

    NASA Astrophysics Data System (ADS)

    Ravindrachary, V.; Praveena, S. D.; Bhajantri, R. F.; Ismayil, Crasta, Vincent

    2013-02-01

    The free volume related fluorescence properties of chalcone chromophore [1-(4-methylphenyl)-3-(4-N, N, dimethylaminophenyl)-2-propen-1-one doped Poly(methyl methacrylate) have been studied using fluorescence spectroscopy and Positron Annihilation lifetime spectroscopy techniques. The fluorescence spectra show that the fluorescence behavior depends on the free volume dependent polymer microstructure and varies with dopant concentration with in the composite. The origin and variation of fluorescence is understood by twisted internal charge transfer state as well as free volume. The Positron annihilation study shows that the free volume related microstructure of the composite is vary with doping level.

  15. Molecular vibrational energy flow

    NASA Astrophysics Data System (ADS)

    Gruebele, M.; Bigwood, R.

    This article reviews some recent work in molecular vibrational energy flow (IVR), with emphasis on our own computational and experimental studies. We consider the problem in various representations, and use these to develop a family of simple models which combine specific molecular properties (e.g. size, vibrational frequencies) with statistical properties of the potential energy surface and wavefunctions. This marriage of molecular detail and statistical simplification captures trends of IVR mechanisms and survival probabilities beyond the abilities of purely statistical models or the computational limitations of full ab initio approaches. Of particular interest is IVR in the intermediate time regime, where heavy-atom skeletal modes take over the IVR process from hydrogenic motions even upon X H bond excitation. Experiments and calculations on prototype heavy-atom systems show that intermediate time IVR differs in many aspects from the early stages of hydrogenic mode IVR. As a result, IVR can be coherently frozen, with potential applications to selective chemistry.

  16. A comparison of field-dependent rheological properties between spherical and plate-like carbonyl iron particles-based magneto-rheological fluids

    NASA Astrophysics Data System (ADS)

    Tan Shilan, Salihah; Amri Mazlan, Saiful; Ido, Yasushi; Hajalilou, Abdollah; Jeyadevan, Balachandran; Choi, Seung-Bok; Azhani Yunus, Nurul

    2016-09-01

    This work proposes different sizes of the plate-like particles from conventional spherical carbonyl iron (CI) particles by adjusting milling time in the ball mill process. The ball mill process to make the plate-like particles is called a solid-state powder processing technique which involves repeated welding, fracturing and re-welding of powder particles in a high-energy ball mill. The effect of ball milling process on the magnetic behavior of CI particles is firstly investigated by vibrating sample magnetometer. It is found form this investigation that the plate-like particles have higher saturation magnetization (about 8%) than that of the spherical particles. Subsequently, for the investigation on the sedimentation behavior the cylindrical measurement technique is used. It is observed from this measurement that the plate-like particles show slower sedimentation rate compared to the spherical particles indicating higher stability of the MR fluid. The field-dependent rheological properties of MR fluids based on the plate-like particles are then investigated with respect to the milling time which is directly connected to the size of the plate-like particles. In addition, the field-dependent rheological properties such as the yield stress are evaluated and compared between the plate-like particles based MR fluids and the spherical particles based MR fluid. It is found that the yield shear stress of the plate-like particles based MR fluid is increased up to 270% compared to the spherical particles based MR fluid.

  17. Ultrasonic investigations of cermets elastic properties in dependence on steel concentration and temperature of sintering

    NASA Astrophysics Data System (ADS)

    Abramovich, A.

    2012-12-01

    Cermets is a ceramic-metal composite usually produced by sintering a precompacted mixture of the initial powders. These composite materials were created for industrial applications to produce engineering structures possessing a high strength, thermal stability and resistance to aggressive media. In the present work elastic properties of cermets samples, obtained by sintering of corundum (α-Al2O3) and stainless steel powders were investigated in dependence on steel concentration 5 - 35% wt. and on temperature of sintering in vacuum 1400-1700°C. It was stated that values of elastic moduli are in complex dependence on concentration and temperature, reach maxima at steel concentration 15 - 20% wt. and increase with sintering temperature rise. In the work also the results of cermets microstructure researches and discussion of these results are presented. The results are discussed from stand view of ultrasound propagation through medium having grain boundaries which influence on the physical properties of composite.

  18. The spin-dependent transport properties of zigzag α-graphyne nanoribbons and new device design

    NASA Astrophysics Data System (ADS)

    Ni, Yun; Wang, Xia; Tao, Wei; Zhu, Si-Cong; Yao, Kai-Lun

    2016-05-01

    By performing first-principle quantum transport calculations, we studied the electronic and transport properties of zigzag α-graphyne nanoribbons in different magnetic configurations. We designed the device based on zigzag α-graphyne nanoribbon and studied the spin-dependent transport properties, whose current-voltage curves show obvious spin-polarization and conductance plateaus. The interesting transport behaviours can be explained by the transport spectra under different magnetic configurations, which basically depends on the symmetry matching of the electrodes’ bandstructures. Simultaneously, spin Seebeck effect is also found in the device. Thus, according to the transport behaviours, zigzag α-graphyne nanoribbons can be used as a dual spin filter diode, a molecule signal converter and a spin caloritronics device, which indicates that α-graphyne is a promising candidate for the future application in spintronics.

  19. Computational characterizations on the grain-size-dependent properties of polycrystalline nanomaterials

    NASA Astrophysics Data System (ADS)

    Hyun, Sangil; Park, Youngho; Kim, Hyo-tae

    2015-12-01

    The microstructures of real nanomaterials can be quite complex with variety of grain sizes aligned in different crystal orientations and structural defects possibly created in a fabrication process. Material properties of these polycrystalline materials are generally known strongly dependent on the nanoscale morphology. First principle calculations based on the density functional theory need to be employed in these atomic characterizations; however, it may not be suitable for the polycrystalline nanomaterials for which large number of atoms is required in the simulation model. Instead, a mesoscale computer simulation scheme is employed to investigate these morphology-dependent mechanical properties of polycrystalline materials. We demonstrated the Voronoi construction of various polycrystalline atomic models such as two-dimensional graphene and three-dimensional silicon carbide. General behavior of the mechanical characteristics of the bulk nanostructured silicon carbide (SiC) was addressed, particularly the contribution of grain sizes. From this study, the optimal grain size was determined near 10 nm under tensile and compressive deformations.

  20. The spin-dependent transport properties of zigzag α-graphyne nanoribbons and new device design.

    PubMed

    Ni, Yun; Wang, Xia; Tao, Wei; Zhu, Si-Cong; Yao, Kai-Lun

    2016-01-01

    By performing first-principle quantum transport calculations, we studied the electronic and transport properties of zigzag α-graphyne nanoribbons in different magnetic configurations. We designed the device based on zigzag α-graphyne nanoribbon and studied the spin-dependent transport properties, whose current-voltage curves show obvious spin-polarization and conductance plateaus. The interesting transport behaviours can be explained by the transport spectra under different magnetic configurations, which basically depends on the symmetry matching of the electrodes' bandstructures. Simultaneously, spin Seebeck effect is also found in the device. Thus, according to the transport behaviours, zigzag α-graphyne nanoribbons can be used as a dual spin filter diode, a molecule signal converter and a spin caloritronics device, which indicates that α-graphyne is a promising candidate for the future application in spintronics. PMID:27180808

  1. The spin-dependent transport properties of zigzag α-graphyne nanoribbons and new device design

    PubMed Central

    Ni, Yun; Wang, Xia; Tao, Wei; Zhu, Si-Cong; Yao, Kai-Lun

    2016-01-01

    By performing first-principle quantum transport calculations, we studied the electronic and transport properties of zigzag α-graphyne nanoribbons in different magnetic configurations. We designed the device based on zigzag α-graphyne nanoribbon and studied the spin-dependent transport properties, whose current-voltage curves show obvious spin-polarization and conductance plateaus. The interesting transport behaviours can be explained by the transport spectra under different magnetic configurations, which basically depends on the symmetry matching of the electrodes’ bandstructures. Simultaneously, spin Seebeck effect is also found in the device. Thus, according to the transport behaviours, zigzag α-graphyne nanoribbons can be used as a dual spin filter diode, a molecule signal converter and a spin caloritronics device, which indicates that α-graphyne is a promising candidate for the future application in spintronics. PMID:27180808

  2. Magnon excitation and temperature dependent transport properties in magnetic tunnel junctions with Heusler compound electrodes

    NASA Astrophysics Data System (ADS)

    Drewello, Volker; Ebke, Daniel; Schäfers, Markus; Kugler, Zoë; Reiss, Günter; Thomas, Andy

    2012-04-01

    Magnetic tunnel junctions were prepared with the Heusler compounds Co2FeAl, Co2FeSi, and Co2MnSi as the soft magnetic electrode. The Co2MnSi electrodes had a multilayer design that used either the Co2FeAl or the Co2FeSi compound as a buffer material. Pinned Co-Fe was used as the hard reference electrode. The electronic transport characteristics were analyzed by tunneling spectroscopy. The dependence of sample properties on the buffer material was of interest, especially the gap in the minority density of states of the Heusler electrode. The temperature dependence of the transport properties was also investigated.

  3. Vibrational Properties of h-BN and h-BN-Graphene Heterostructures Probed by Inelastic Electron Tunneling Spectroscopy

    NASA Astrophysics Data System (ADS)

    Jung, Suyong; Park, Minkyu; Park, Jaesung; Jeong, Tae-Young; Kim, Ho-Jong; Watanabe, Kenji; Taniguchi, Takashi; Ha, Dong Han; Hwang, Chanyong; Kim, Yong-Sung

    2015-11-01

    Inelastic electron tunneling spectroscopy is a powerful technique for investigating lattice dynamics of nanoscale systems including graphene and small molecules, but establishing a stable tunnel junction is considered as a major hurdle in expanding the scope of tunneling experiments. Hexagonal boron nitride is a pivotal component in two-dimensional Van der Waals heterostructures as a high-quality insulating material due to its large energy gap and chemical-mechanical stability. Here we present planar graphene/h-BN-heterostructure tunneling devices utilizing thin h-BN as a tunneling insulator. With much improved h-BN-tunneling-junction stability, we are able to probe all possible phonon modes of h-BN and graphite/graphene at Γ and K high symmetry points by inelastic tunneling spectroscopy. Additionally, we observe that low-frequency out-of-plane vibrations of h-BN and graphene lattices are significantly modified at heterostructure interfaces. Equipped with an external back gate, we can also detect high-order coupling phenomena between phonons and plasmons, demonstrating that h-BN-based tunneling device is a wonderful playground for investigating electron-phonon couplings in low-dimensional systems.

  4. Layered crystal structure, conformational and vibrational properties of 2,2,2-trichloroethoxysulfonamide: An experimental and theoretical study

    NASA Astrophysics Data System (ADS)

    Gil, Diego M.; Piro, Oscar E.; Echeverría, Gustavo A.; Tuttolomondo, María E.; Altabef, Aída Ben

    2013-12-01

    The molecular structure of 2,2,2-trichloroethoxysulfonamide, CCl3CH2OSO2NH2, has been determined in the solid state by X-ray diffraction data and in the gas phase by ab initio (MP2) and DFT calculations. The substance crystallizes in the monoclinic P21/c space group with a = 9.969(3) Å, b = 22.914(6) Å, c = 7.349(2) Å, β = 91.06(3)°, and Z = 8 molecules per unit cell. There are two independent, but closely related molecular conformers in the crystal asymmetric unit. They only differ in the angular orientation of the sulfonamide (sbnd SO2NH2) group. The conformers are arranged in the lattice as center-symmetric Nsbnd H⋯O(sulf)-bonded dimers. Neighboring dimers are linked through further Nsbnd H⋯O(sulf) bonds giving rise to a crystal layered structure. The solid state infrared and Raman spectra have been recorded and the observed bands assigned to the molecular vibration modes. Also, the thermal behavior of the substance was investigated by TG-DT analysis. The stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond (NBO) analysis.

  5. Vibrational Properties of h-BN and h-BN-Graphene Heterostructures Probed by Inelastic Electron Tunneling Spectroscopy

    PubMed Central

    Jung, Suyong; Park, Minkyu; Park, Jaesung; Jeong, Tae-Young; Kim, Ho-Jong; Watanabe, Kenji; Taniguchi, Takashi; Ha, Dong Han; Hwang, Chanyong; Kim, Yong-Sung

    2015-01-01

    Inelastic electron tunneling spectroscopy is a powerful technique for investigating lattice dynamics of nanoscale systems including graphene and small molecules, but establishing a stable tunnel junction is considered as a major hurdle in expanding the scope of tunneling experiments. Hexagonal boron nitride is a pivotal component in two-dimensional Van der Waals heterostructures as a high-quality insulating material due to its large energy gap and chemical-mechanical stability. Here we present planar graphene/h-BN-heterostructure tunneling devices utilizing thin h-BN as a tunneling insulator. With much improved h-BN-tunneling-junction stability, we are able to probe all possible phonon modes of h-BN and graphite/graphene at Γ and K high symmetry points by inelastic tunneling spectroscopy. Additionally, we observe that low-frequency out-of-plane vibrations of h-BN and graphene lattices are significantly modified at heterostructure interfaces. Equipped with an external back gate, we can also detect high-order coupling phenomena between phonons and plasmons, demonstrating that h-BN-based tunneling device is a wonderful playground for investigating electron-phonon couplings in low-dimensional systems. PMID:26563740

  6. Ab initio molecular dynamics with noisy forces: Validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties

    SciTech Connect

    Luo, Ye Sorella, Sandro; Zen, Andrea

    2014-11-21

    We present a systematic study of a recently developed ab initio simulation scheme based on molecular dynamics and quantum Monte Carlo. In this approach, a damped Langevin molecular dynamics is employed by using a statistical evaluation of the forces acting on each atom by means of quantum Monte Carlo. This allows the use of an highly correlated wave function parametrized by several variational parameters and describing quite accurately the Born-Oppenheimer energy surface, as long as these parameters are determined at the minimum energy condition. However, in a statistical method both the minimization method and the evaluation of the atomic forces are affected by the statistical noise. In this work, we study systematically the accuracy and reliability of this scheme by targeting the vibrational frequencies of simple molecules such as the water monomer, hydrogen sulfide, sulfur dioxide, ammonia, and phosphine. We show that all sources of systematic errors can be controlled and reliable frequencies can be obtained with a reasonable computational effort. This work provides convincing evidence that this molecular dynamics scheme can be safely applied also to realistic systems containing several atoms.

  7. A DFT analysis of the molecular structure, vibrational spectra and other molecular properties of 5-nitrouracil and comparison with uracil

    NASA Astrophysics Data System (ADS)

    Kattan, D.; Alcolea Palafox, M.; Rathor, S. K.; Rastogi, V. K.

    2016-02-01

    The four unit cells found in the crystals of the biomolecule 5-Nitrouracil were simulated as tetramer forms by density functional calculations. Four tetramer forms were fully optimized. Specific scale factors and scaling equations deduced from uracil molecule were employed in the predicted wavenumbers of 5-nitrouracil. The experimental FT-Raman and FT-IR spectra were recorded in the solid state. Comprehensive interpretation of the experimental FT-IR and FT-Raman spectra of the compound under study in the solid state is based on potential energy distribution. A good reproduction of the experimental wavenumbers is obtained and the % error is very small in the majority of cases. A complete vibrational assignment in the isolated state was also carried out aided by the theoretical harmonic frequency analysis and the results compared with those reported in Ar matrix. The scaled wavenumbers were used in the reassignment of several experimental bands. A comparison between the molecular structure and charge distribution of 5-Nitrouracil with related 5-uracil derivatives was presented. The effect of the nitro substitution in the 5th position of the pyrimidine ring was evaluated.

  8. Size dependent nonlinear optical properties of YCrO{sub 3} nanosystems

    SciTech Connect

    Krishnan, Shiji; Shafakath, K.; Philip, Reji; Kalarikkal, Nandakumar

    2014-01-28

    We report size-dependent optical limiting response of YCrO{sub 3} nanosystems upon illumination by nanosecond laser pulses at 532 nm. The limiting properties were investigated using the open aperture z-scan technique. Three-photon absorption coefficient is found to increase with particle size within the range of our investigations. We propose that the obtained nonlinearity is caused by two photon absorption, followed by excited state absorption.

  9. Size-dependent mechanical properties of PVA nanofibers reduced via air plasma treatment

    NASA Astrophysics Data System (ADS)

    Fu, Qiang; Jin, Yu; Song, Xuefeng; Gao, Jingyun; Han, Xiaobing; Jiang, Xingyu; Zhao, Qing; Yu, Dapeng

    2010-03-01

    Organic nanowires/fibers have great potential in applications such as organic electronics and soft electronic techniques. Therefore investigation of their mechanical performance is of importance. The Young's modulus of poly(vinyl alcohol) (PVA) nanofibers was analyzed by scanning probe microscopy (SPM) methods. Air plasma treatment was used to reduce the nanofibers to different sizes. Size-dependent mechanical properties of PVA nanofibers were studied and revealed that the Young's modulus increased dramatically when the scales became very small (<80 nm).

  10. Characterization of temperature-dependent optical material properties of polymer powders

    SciTech Connect

    Laumer, Tobias; Stichel, Thomas; Bock, Thomas; Amend, Philipp; Schmidt, Michael

    2015-05-22

    In former works, the optical material properties of different polymer powders used for Laser Beam Melting (LBM) at room temperature have been analyzed. With a measurement setup using two integration spheres, it was shown that the optical material properties of polymer powders differ significantly due to multiple reflections within the powder compared to solid bodies of the same material. Additionally, the absorption behavior of the single particles shows an important influence on the overall optical material properties, especially the reflectance of the powder bed. Now the setup is modified to allow measurements at higher temperatures. Because crystalline areas of semi-crystalline thermoplastics are mainly responsible for the absorption of the laser radiation, the influence of the temperature increase on the overall optical material properties is analyzed. As material, conventional polyamide 12 and polypropylene as new polymer powder material, is used. By comparing results at room temperature and at higher temperatures towards the melting point, the temperature-dependent optical material properties and their influence on the beam-matter interaction during the process are discussed. It is shown that the phase transition during melting leads to significant changes of the optical material properties of the analyzed powders.

  11. Final rotational state distributions from NO(vi = 11) in collisions with Au(111): the magnitude of vibrational energy transfer depends on orientation in molecule-surface collisions.

    PubMed

    Krüger, Bastian C; Bartels, Nils; Wodtke, Alec M; Schäfer, Tim

    2016-06-01

    When NO molecules collide at a Au(111) surface, their interaction is controlled by several factors; especially important are the molecules' orientation with respect to the surface (N-first vs. O-first) and their distance of closest approach. In fact, the former may control the latter as N-first orientations are attractive and O-first orientations are repulsive. In this work, we employ electric fields to control the molecules' incidence orientation in combination with rotational rainbow scattering detection. Specifically, we report final rotational state distributions of oriented NO(vi = 11) molecules scattered from Au(111) for final vibrational states between vf = 4 and 11. For O-first collisions, the interaction potential is highly repulsive preventing the close approach and scattering results in high-J rainbows. By contrast, these rainbows are not seen for the more intimate collisions possible for attractive N-first orientations. In this way, we reveal the influence of orientation and the distance of closest approach on vibrational relaxation of NO(vi = 11) in collisions with a Au(111) surface. We also elucidate the influence of steering forces which cause the O-first oriented molecules to rotate to an N-first orientation during their approach to the surface. The experiments show that when NO collides at the surface with the N-atom first, on average more than half of the initial vibrational energy is lost; whereas O-first oriented collisions lose much less vibrational energy. These observations qualitatively confirm theoretical predictions of electronically non-adiabatic NO interactions at Au(111). PMID:27193070

  12. Symmetry-dependent transport properties and magnetoresistance in zigzag silicene nanoribbons

    NASA Astrophysics Data System (ADS)

    Kang, Jun; Wu, Fengmin; Li, Jingbo

    2012-06-01

    First principles calculations are performed to study the transport properties of zigzag silicene nanoribbons (ZSiNRs). ZSiNRs show symmetry-dependent transport properties similar to those of zigzag graphene nanoribbons, although the σ mirror plane is absent. Even-N and odd-N ZSiNRs have very different current-voltage relationships, which can be attributed to the different parity of their π and π* bands under c2 symmetry operation with respect to the center axis. Moreover, magnetoresistance effect is observed in even-N ZSiNRs, and the order can reach 1 000 000%. On the basis of these interesting transport properties, ZSiNR-based logic devices, such as not, and, and or gates, are proposed.

  13. Tuning of fast-spiking interneuron properties by an activity-dependent transcriptional switch*

    PubMed Central

    Dehorter, Nathalie; Ciceri, Gabriele; Bartolini, Giorgia; Lim, Lynette; del Pino, Isabel; Marín, Oscar

    2015-01-01

    The function of neural circuits depends on the generation of specific classes of neurons. Neural identity is typically established near the time when neurons exit the cell cycle to become postmitotic cells, and it is generally accepted that, once the identity of a neuron has been established, its fate is maintained throughout life. Here, we show that network activity dynamically modulates the properties of fast-spiking (FS) interneurons through the postmitotic expression of the transcriptional regulator Er81. In the adult cortex, Er81 protein levels define a spectrum of FS basket cells with different properties, whose relative proportions are, however, continuously adjusted in response to neuronal activity. Our findings therefore suggest that interneuron properties are malleable in the adult cortex, at least to a certain extent. PMID:26359400

  14. The importance of temperature dependent energy gap in the understanding of high temperature thermoelectric properties

    NASA Astrophysics Data System (ADS)

    Singh, Saurabh; Pandey, Sudhir K.

    2016-10-01

    In this work, we show the importance of temperature dependent energy band gap, E g (T), in understanding the high temperature thermoelectric (TE) properties of material by considering LaCoO3 (LCO) and ZnV2O4 (ZVO) compounds as a case study. For the fix value of band gap, E g , deviation in the values of α has been observed above 360 K and 400 K for LCO and ZVO compounds, respectively. These deviation can be overcomed by consideration of temperature dependent band gap. The change in used value of E g with respect to temperature is ∼4 times larger than that of In As. This large temperature dependence variation in E g can be attributed to decrement in the effective on-site Coulomb interaction due to lattice expansion. At 600 K, the value of ZT for n and p-doped, LCO is ∼0.35 which suggest that it can be used as a potential material for TE device. This work clearly suggest that one should consider the temperature dependent band gap in predicting the high temperature TE properties of insulating materials.

  15. Temperature dependence of elastic and strength properties of T300/5208 graphite-epoxy

    NASA Technical Reports Server (NTRS)

    Milkovich, S. M.; Herakovich, C. T.

    1984-01-01

    Experimental results are presented for the elastic and strength properties of T300/5208 graphite-epoxy at room temperature, 116K (-250 F), and 394K (+250 F). Results are presented for unidirectional 0, 90, and 45 degree laminates, and + or - 30, + or - 45, and + or - 60 degree angle-ply laminates. The stress-strain behavior of the 0 and 90 degree laminates is essentially linear for all three temperatures and that the stress-strain behavior of all other laminates is linear at 116K. A second-order curve provides the best fit for the temperature is linear at 116K. A second-order curve provides the best fit for the temperature dependence of the elastic modulus of all laminates and for the principal shear modulus. Poisson's ratio appears to vary linearly with temperature. all moduli decrease with increasing temperature except for E (sub 1) which exhibits a small increase. The strength temperature dependence is also quadratic for all laminates except the 0 degree - laminate which exhibits linear temperature dependence. In many cases the temperature dependence of properties is nearly linear.

  16. Psychometric properties of the IES-R in traumatized substance dependent individuals with and without PTSD.

    PubMed

    Rash, Carla J; Coffey, Scott F; Baschnagel, Joseph S; Drobes, David J; Saladin, Michael E

    2008-08-01

    Posttraumatic stress disorder (PTSD) is common among treatment-seeking substance abusers. Despite the high prevalence of these co-occurring conditions, few PTSD screening tools have been evaluated for their utility in identifying PTSD in substance use disorder (SUD) populations. The present study evaluated the psychometric properties of the Impact of Event Scale-Revised (IES-R) in a sample of 124 substance dependent individuals. All participants had a history of a DSM-IV Criterion A traumatic event, and 71 individuals met diagnostic criteria for PTSD. Participants with comorbid PTSD reported significantly more symptoms of anxiety, depression, and PTSD compared to substance dependent individuals without PTSD. Acceptable internal consistency and convergent validity of the IES-R were established among a substance dependent sample. Examination of diagnostic effectiveness suggested a cutoff value of 22 as optimal for a substance using population, resulting in adequate classification accuracy, sensitivity, and specificity.

  17. Rough surface electrical contact resistance considering scale dependent properties and quantum effects

    SciTech Connect

    Jackson, Robert L.; Crandall, Erika R.; Bozack, Michael J.

    2015-05-21

    The objective of this work is to evaluate the effect of scale dependent mechanical and electrical properties on electrical contact resistance (ECR) between rough surfaces. This work attempts to build on existing ECR models that neglect potentially important quantum- and size-dependent contact and electrical conduction mechanisms present due to the asperity sizes on typical surfaces. The electrical conductance at small scales can quantize or show a stepping trend as the contact area is varied in the range of the free electron Fermi wavelength squared. This work then evaluates if these effects remain important for the interface between rough surfaces, which may include many small scale contacts of varying sizes. The results suggest that these effects may be significant in some cases, while insignificant for others. It depends on the load and the multiscale structure of the surface roughness.

  18. Effects of Phase Lags on Three-Dimensional Wave Propagation with Temperature-Dependent Properties

    NASA Astrophysics Data System (ADS)

    Kalkal, Kapil Kumar; Deswal, Sunita

    2014-05-01

    A three-dimensional model of equations for a homogeneous and isotropic medium with temperature-dependent mechanical properties is established under the purview of two-phase-lag thermoelasticity theory. The modulus of elasticity is taken as a linear function of the reference temperature. The resulting non-dimensional coupled equations are applied to a specific problem of a half-space whose surface is traction-free and is subjected to a time-dependent thermal shock. The analytical expressions for the displacement component, stress, temperature field, and strain are obtained in the physical domain by employing normal mode analysis. These expressions are also calculated numerically for a copper-like material and depicted graphically. Discussions have been made to highlight the joint effects of the temperature-dependent modulus of elasticity and time on these physical fields. The phenomenon of a finite speed of propagation is observed graphically for each field.

  19. The Properties of Cu Thin Films on Ru Depending on the ALD Temperature.

    PubMed

    Yoon, Hyeong-Chul; Shin, Jin-Ha; Park, Hwa-Sun; Suh, Su-Jeong

    2015-02-01

    The copper thin films were deposited by Atomic layer deposition (ALD) on a ruthenium depending on the substrate temperatures. The substrate deposited Ru and TaN on SiO2 by plasma enhanced ALD (PEALD) before Cu deposition for an adhesion layer between Si and Cu. The copper thin films were deposited 200 cycles. The thickness of Cu was different depending on the substrate temperatures. The properties of copper thin films were investigated by a 4 point probe, SEM, and AFM. TaN and Ru layers were deposited by plasma enhanced ALD (PEALD) for the adhesion layer. Also, TaN and Ru layers were observed as TEM because the thickness was too thin. The thickness and roughness of Cu thin film increased depending on the deposition temperatures but, Cu thin film was not deposited at 110 °C. The best sheet resistance of the copper thin film was obtained at a deposition temperature of 170 °C.

  20. Low-cost tissue simulating phantoms with tunable, wavelength-dependent scattering properties (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Saager, Rolf B.; Quach, Alan; Rowland, Rebecca A.; Baldado, Melissa L.; Ponticorvo, Adrien; Durkin, Anthony J.

    2016-03-01

    Tissue-simulating phantoms provide the opportunity to evaluate the performance of optical and spectroscopic instruments under controlled experimental conditions. Recent efforts have advanced phantom fabrication methods to provide more tissue realistic phantoms, both in terms of a) incorporating absorbing agents that more faithfully mimic in vivo tissue chromophores spanning visible and near infrared regimes and b) accounting for multi-layer tissue structures with distinct optical properties. The spectral scattering properties in these phantoms, however, are typically based only on a single scattering agent, thereby locking the spectral scattering properties to a single particle size distribution. However, in both healthy tissue as well as pathologic tissue, regions of distinct and differentiated scattering may be present. With differing mean size and distribution of scattering objects in these tissue regions, the relative wavelength-dependent scattering spectra may vary. For example, partial thickness burns exhibit significant cellular damage and collagen denaturation that will significantly alter the wavelength-dependent scattering properties resembling large Mie-like scatterer distributions in both visible and near infrared regimes. We present a low-cost method to fabricate silicone tissue-simulating phantoms with tunable scattering spectra properties that span visible and near infrared wavelengths. We use optical polishing agents (white aluminum oxides powders) at various grit sizes to approximate Mie scattering across multiple mean particle sizes. Mean particle sizes used in this study range from 17-3 micron. The optical properties of these phantoms are verified using an integrating sphere in combination with inverse adding-doubling methods. The tolerances of this fabrication method will be discussed.

  1. Structural, vibrational, and electronic properties of an uncoordinated pseudoephedrine derivative and its mononuclear and trinuclear copper(II)-coordinated compounds: A combined theoretical and experimental study

    NASA Astrophysics Data System (ADS)

    Valencia, Israel; Ávila-Torres, Yenny; Barba-Behrens, Norah; Garzón, Ignacio L.

    2014-11-01

    Multicopper oxidases are fundamental in a variety of biological processes in bacteria, fungi and vertebrates. The catalytic center in these enzymes is formed basically by three copper ions, bridged by oxygen bonds. In order to get insights into the reactivity of these complex systems, biomimetic compounds are usually synthesized. Accordingly, in this work, we studied structural, vibrational, and electronic properties of an uncoordinated pseudoephedrine derivative, as well as its corresponding mononuclear and trinuclear copper(II)-coordinated complexes by means of density functional theory. The calculations are compared with experimental results using measurements of the infrared spectra. It is obtained that the molecular configuration of the pseudoephedrine amino-alcohol derivative is stabilized by hydrogen bonding Osbnd H⋯N and by Csbnd H⋯π interactions that are not present in the mononuclear and trinuclear compounds. The coordination compounds show octahedral and square pyramid geometries, respectively, which are slightly distorted by Jahn-Teller effects. The analysis of their theoretical and experimental IR spectra reveals signals related with hydrogen bonding as well as metal-ligand vibrational modes. Regarding the electronic structure, the density of states was calculated in order to analyze the atomic orbital contributions present in these compounds. This analysis would provide useful insights about the optical behavior, for example, in the visible region of the spectrum of the coordinated compounds. At these energies, the optical absorption would be influenced by the orbital interaction of the Cu2+d orbitals with sp ones of the ligand, reflecting a decrease of the HOMO-LUMO gap of the organic ligand due to the presence of the copper(II) ions.

  2. Good Vibrations

    NASA Technical Reports Server (NTRS)

    2001-01-01

    A Small Business Innovation Research (SBIR) sponsorship from NASA's Dryden Flight Research Center, assisted MetroLaser, of Irvine, California, in the development of a self-aligned laser vibrometer system. VibroMet, capable of measuring surface vibrations in a variety of industries, provides information on the structural integrity and acoustical characteristics of manufactured products. This low-cost, easy-to-use sensor performs vibration measurement from distances of up to three meters without the need for adjustment. The laser beam is simply pointed at the target and the system then uses a compact laser diode to illuminate the surface and to subsequently analyze the reflected light. The motion of the surface results in a Doppler shift that is measured with very high precision. VibroMet is considered one of the many behind-the-scenes tools that can be relied on to assure the quality, reliability and safety of everything from airplane panels to disk brakes

  3. Using piezo-electric material to simulate a vibration environment

    DOEpatents

    Jepsen, Richard A.; Davie, Neil T.; Vangoethem, Douglas J.; Romero, Edward F.

    2010-12-14

    A target object can be vibrated using actuation that exploits the piezo-electric ("PE") property. Under combined conditions of vibration and centrifugal acceleration, a centrifugal load of the target object on PE vibration actuators can be reduced by using a counterweight that offsets the centrifugal loading. Target objects are also subjected to combinations of: spin, vibration, and acceleration; spin and vibration; and spin and acceleration.

  4. Method and apparatus for vibrating a substrate during material formation

    DOEpatents

    Bailey, Jeffrey A [Richland, WA; Roger, Johnson N [Richland, WA; John, Munley T [Benton City, WA; Walter, Park R [Benton City, WA

    2008-10-21

    A method and apparatus for affecting the properties of a material include vibrating the material during its formation (i.e., "surface sifting"). The method includes the steps of providing a material formation device and applying a plurality of vibrations to the material during formation, which vibrations are oscillations having dissimilar, non-harmonic frequencies and at least two different directions. The apparatus includes a plurality of vibration sources that impart vibrations to the material.

  5. PREFACE: Vibrations at surfaces Vibrations at surfaces

    NASA Astrophysics Data System (ADS)

    Rahman, Talat S.

    2011-12-01

    This special issue is dedicated to the phenomenon of vibrations at surfaces—a topic that was indispensible a couple of decades ago, since it was one of the few phenomena capable of revealing the nature of binding at solid surfaces. For clean surfaces, the frequencies of modes with characteristic displacement patterns revealed how surface geometry, as well as the nature of binding between atoms in the surface layers, could be different from that in the bulk solid. Dispersion of the surface phonons provided further measures of interatomic interactions. For chemisorbed molecules on surfaces, frequencies and dispersion of the vibrational modes were also critical for determining adsorption sites. In other words, vibrations at surfaces served as a reliable means of extracting information about surface structure, chemisorption and overlayer formation. Experimental techniques, such as electron energy loss spectroscopy and helium-atom-surface scattering, coupled with infra-red spectroscopy, were continually refined and their resolutions enhanced to capture subtleties in the dynamics of atoms and molecules at surfaces. Theoretical methods, whether based on empirical and semi-empirical interatomic potential or on ab initio electronic structure calculations, helped decipher experimental observations and provide deeper insights into the nature of the bond between atoms and molecules in regions of reduced symmetry, as encountered on solid surfaces. Vibrations at surfaces were thus an integral part of the set of phenomena that characterized surface science. Dedicated workshops and conferences were held to explore the variety of interesting and puzzling features revealed in experimental and theoretical investigations of surface vibrational modes and their dispersion. One such conference, Vibrations at Surfaces, first organized by Harald Ibach in Juelich in 1980, continues to this day. The 13th International Conference on Vibrations at Surfaces was held at the University of

  6. The effects of electronegative substituent atoms on structural, vibrational, electronic and NLO properties of some 4-nitrostilbene derivates.

    PubMed

    Tamer, Ömer; Avcı, Davut; Atalay, Yusuf

    2015-02-01

    Organic compounds which have one or more aromatic systems in conjugated positions show charge transfer interactions which are responsible for the non-linear properties of the compounds. A conjugated π electron system enables a pathway for the entire length of conjugation under the perturbation of an external electric field. When electron donating and withdrawing moieties are located at terminal position of conjugated backbone, nonlinear optical (NLO) properties have been increased significantly which involve the correlated and high delocalized π electron states. Recently synthesized organic complexes, 1-(4-fluorostyryl)-4-nitrostilbene (1), 4-Chloro 4-nitrostilbene (2), 4-Bromo 4-nitrostilbene (3) and 4-Iodo 4-nitrostilbene (4), were simulated using density functional theory (DFT). Based on the optimized geometries, spectroscopic and NLO properties of these complexes were discussed as compared with each other.

  7. Polarization and Thickness Dependent Absorption Properties of Black Phosphorus: New Saturable Absorber for Ultrafast Pulse Generation

    PubMed Central

    Li, Diao; Jussila, Henri; Karvonen, Lasse; Ye, Guojun; Lipsanen, Harri; Chen, Xianhui; Sun, Zhipei

    2015-01-01

    Black phosphorus (BP) has recently been rediscovered as a new and interesting two-dimensional material due to its unique electronic and optical properties. Here, we study the linear and nonlinear optical properties of BP flakes. We observe that both the linear and nonlinear optical properties are anisotropic and can be tuned by the film thickness in BP, completely different from other typical two-dimensional layered materials (e.g., graphene and the most studied transition metal dichalcogenides). We then use the nonlinear optical properties of BP for ultrafast (pulse duration down to ~786 fs in mode-locking) and large-energy (pulse energy up to >18 nJ in Q-switching) pulse generation in fiber lasers at the near-infrared telecommunication band ~1.5 μm. We observe that the output of our BP based pulsed lasers is linearly polarized (with a degree-of-polarization ~98% in mode-locking, >99% in Q-switching, respectively) due to the anisotropic optical property of BP. Our results underscore the relatively large optical nonlinearity of BP with unique polarization and thickness dependence, and its potential for polarized optical pulse generation, paving the way to BP based nonlinear and ultrafast photonic applications (e.g., ultrafast all-optical polarization switches/modulators, frequency converters etc.). PMID:26514090

  8. Polarization and Thickness Dependent Absorption Properties of Black Phosphorus: New Saturable Absorber for Ultrafast Pulse Generation

    NASA Astrophysics Data System (ADS)

    Li, Diao; Jussila, Henri; Karvonen, Lasse; Ye, Guojun; Lipsanen, Harri; Chen, Xianhui; Sun, Zhipei

    2015-10-01

    Black phosphorus (BP) has recently been rediscovered as a new and interesting two-dimensional material due to its unique electronic and optical properties. Here, we study the linear and nonlinear optical properties of BP flakes. We observe that both the linear and nonlinear optical properties are anisotropic and can be tuned by the film thickness in BP, completely different from other typical two-dimensional layered materials (e.g., graphene and the most studied transition metal dichalcogenides). We then use the nonlinear optical properties of BP for ultrafast (pulse duration down to ~786 fs in mode-locking) and large-energy (pulse energy up to >18 nJ in Q-switching) pulse generation in fiber lasers at the near-infrared telecommunication band ~1.5 μm. We observe that the output of our BP based pulsed lasers is linearly polarized (with a degree-of-polarization ~98% in mode-locking, >99% in Q-switching, respectively) due to the anisotropic optical property of BP. Our results underscore the relatively large optical nonlinearity of BP with unique polarization and thickness dependence, and its potential for polarized optical pulse generation, paving the way to BP based nonlinear and ultrafast photonic applications (e.g., ultrafast all-optical polarization switches/modulators, frequency converters etc.).

  9. Multiple Rabi Splittings under Ultrastrong Vibrational Coupling

    NASA Astrophysics Data System (ADS)

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

    2016-10-01

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

  10. Dependence scale for Alzheimer's disease: relationship with other clinical indicators and psychometric properties.

    PubMed

    Garre-Olmo, Josep; Vilalta-Franch, Joan; Calvó-Perxas, Laia; Monserrat-Vila, Sílvia; López-Pousa, Secundino

    2015-06-01

    The objective of this cross-sectional and multicenter study was to evaluate the psychometric properties of the Spanish version of the Dependence Scale (DS) and to assess the relationship between dependence and clinical measures according to disease severity. Medical comorbidities, cognitive status and functional status, behavior, dependence, caregiver burden, and medical and social resources were assessed using standardized instruments. The sample consisted of 343 patients (32.1% mild, 36.7% moderate, and 31.2% severe), the mean age was 78.9 years (standard deviation=7.4), and 67.0% were women. Criterion and construct validity index of DS were appropriate. The DS standard error of measurement was ±1.23. The explained variance in DS ranged between 0.598 and 0.731, and the relative contribution of clinical measures depended on disease severity. Current findings confirm that the Spanish version of the DS has appropriate psychometric indices and suggest that clinical indicators have different contribution to dependence according to disease severity.

  11. Crystal Phase- and Orientation-Dependent Electrical Transport Properties of InAs Nanowires.

    PubMed

    Fu, Mengqi; Tang, Zhiqiang; Li, Xing; Ning, Zhiyuan; Pan, Dong; Zhao, Jianhua; Wei, Xianlong; Chen, Qing

    2016-04-13

    We report a systematic study on the correlation of the electrical transport properties with the crystal phase and orientation of single-crystal InAs nanowires (NWs) grown by molecular-beam epitaxy. A new method is developed to allow the same InAs NW to be used for both the electrical measurements and transmission electron microscopy characterization. We find both the crystal phase, wurtzite (WZ) or zinc-blende (ZB), and the orientation of the InAs NWs remarkably affect the electronic properties of the field-effect transistors based on these NWs, such as the threshold voltage (VT), ON-OFF ratio, subthreshold swing (SS) and effective barrier height at the off-state (ΦOFF). The SS increases while VT, ON-OFF ratio, and ΦOFF decrease one by one in the sequence of WZ ⟨0001⟩, ZB ⟨131⟩, ZB ⟨332⟩, ZB ⟨121⟩, and ZB ⟨011⟩. The WZ InAs NWs have obvious smaller field-effect mobility, conductivities, and electron concentration at VBG = 0 V than the ZB InAs NWs, while these parameters are not sensitive to the orientation of the ZB InAs NWs. We also find the diameter ranging from 12 to 33 nm shows much less effect than the crystal phase and orientation on the electrical transport properties of the InAs NWs. The good ohmic contact between InAs NWs and metal remains regardless of the variation of the crystal phase and orientation through temperature-dependent measurements. Our work deepens the understanding of the structure-dependent electrical transport properties of InAs NWs and provides a potential way to tailor the device properties by controlling the crystal phase and orientation of the NWs.

  12. Crystal Phase- and Orientation-Dependent Electrical Transport Properties of InAs Nanowires.

    PubMed

    Fu, Mengqi; Tang, Zhiqiang; Li, Xing; Ning, Zhiyuan; Pan, Dong; Zhao, Jianhua; Wei, Xianlong; Chen, Qing

    2016-04-13

    We report a systematic study on the correlation of the electrical transport properties with the crystal phase and orientation of single-crystal InAs nanowires (NWs) grown by molecular-beam epitaxy. A new method is developed to allow the same InAs NW to be used for both the electrical measurements and transmission electron microscopy characterization. We find both the crystal phase, wurtzite (WZ) or zinc-blende (ZB), and the orientation of the InAs NWs remarkably affect the electronic properties of the field-effect transistors based on these NWs, such as the threshold voltage (VT), ON-OFF ratio, subthreshold swing (SS) and effective barrier height at the off-state (ΦOFF). The SS increases while VT, ON-OFF ratio, and ΦOFF decrease one by one in the sequence of WZ ⟨0001⟩, ZB ⟨131⟩, ZB ⟨332⟩, ZB ⟨121⟩, and ZB ⟨011⟩. The WZ InAs NWs have obvious smaller field-effect mobility, conductivities, and electron concentration at VBG = 0 V than the ZB InAs NWs, while these parameters are not sensitive to the orientation of the ZB InAs NWs. We also find the diameter ranging from 12 to 33 nm shows much less effect than the crystal phase and orientation on the electrical transport properties of the InAs NWs. The good ohmic contact between InAs NWs and metal remains regardless of the variation of the crystal phase and orientation through temperature-dependent measurements. Our work deepens the understanding of the structure-dependent electrical transport properties of InAs NWs and provides a potential way to tailor the device properties by controlling the crystal phase and orientation of the NWs. PMID:27002386

  13. Crystallization-Dependent Luminescence Properties of Ce:LuPO4.

    PubMed

    Sun, Congting; Li, Xingxing; Wang, Hao; Xue, Dongfeng

    2016-03-21

    The luminescence properties of Ce:LuPO4 depend on both the Ce(3+) center and the host lattice. In this article, we studied the dependence of the luminescence properties of Ce:LuPO4 on both the doping concentration of Ce(3+) and the size and morphology of the LuPO4 matrix at micro- and nanosize regimes. The crystalline behavior of Ce:LuPO4, including its size and shape, was investigated via precursor transformation crystallization. On the basis of this crystallization approach, Ce:LuPO4 hollow nanospheres, nanorods, and regular tetrahedrons were obtained. For micro- and nanostructured Ce:LuPO4, the surface-induced chemical bonding architecture can be effectively varied by controlling the size of the crystalline material and its geometry. Our experimental observations demonstrate that one-dimensional Ce:LuPO4 nanorods doped with 0.1 mol % Ce(3+) possess the best performance among the as-prepared samples. The significant anisotropy of Ce:LuPO4 nanorods can result in a larger specific surface area and enhanced luminescence properties. Moreover, the improved luminescence property of Ce:LuPO4 nanostructures can also be optimized by increasing the preferential anisotropic chemical bonding architecture to regulate the 5d level of Ce(3+). Our work also shows that the photoluminescence emission intensity of Ce:LuPO4 nanorods is increased as the surface area normal to their axial direction increases. From the standpoint of crystallization, the luminescence properties of Ce(3+) in nano- and microsize matrixes can be well-optimized by controlling the crystalline behavior of the host lattice under proper synthesis conditions. PMID:26863291

  14. Crystallization-Dependent Luminescence Properties of Ce:LuPO4.

    PubMed

    Sun, Congting; Li, Xingxing; Wang, Hao; Xue, Dongfeng

    2016-03-21

    The luminescence properties of Ce:LuPO4 depend on both the Ce(3+) center and the host lattice. In this article, we studied the dependence of the luminescence properties of Ce:LuPO4 on both the doping concentration of Ce(3+) and the size and morphology of the LuPO4 matrix at micro- and nanosize regimes. The crystalline behavior of Ce:LuPO4, including its size and shape, was investigated via precursor transformation crystallization. On the basis of this crystallization approach, Ce:LuPO4 hollow nanospheres, nanorods, and regular tetrahedrons were obtained. For micro- and nanostructured Ce:LuPO4, the surface-induced chemical bonding architecture can be effectively varied by controlling the size of the crystalline material and its geometry. Our experimental observations demonstrate that one-dimensional Ce:LuPO4 nanorods doped with 0.1 mol % Ce(3+) possess the best performance among the as-prepared samples. The significant anisotropy of Ce:LuPO4 nanorods can result in a larger specific surface area and enhanced luminescence properties. Moreover, the improved luminescence property of Ce:LuPO4 nanostructures can also be optimized by increasing the preferential anisotropic chemical bonding architecture to regulate the 5d level of Ce(3+). Our work also shows that the photoluminescence emission intensity of Ce:LuPO4 nanorods is increased as the surface area normal to their axial direction increases. From the standpoint of crystallization, the luminescence properties of Ce(3+) in nano- and microsize matrixes can be well-optimized by controlling the crystalline behavior of the host lattice under proper synthesis conditions.

  15. Efficiency of a Sandwiched Thermoelectric Material with a Graded Interlayer and Temperature-Dependent Properties

    NASA Astrophysics Data System (ADS)

    Wallace, T. T.; Jin, Z.-H.; Su, J.

    2016-04-01

    This paper investigates the energy conversion efficiency for a sandwiched thermoelectric (TE) material with a graded interlayer and temperature-dependent properties. The graded interlayer can be modeled as a composite of the two homogeneous end material members to achieve continuously varying composition and properties, thus eliminating the electrical contact resistance at the interfaces of segmented TE materials. The temperature distribution and efficiency are obtained by a semianalytical recurrence relation and a simple iteration technique. In the numerical examples, we consider a sandwiched TE element consisting of nanostructured Bi2Te3 at the cold-end side, nanostructured PbTe at the hot-end side, and a graded interlayer of Bi2Te3-PbTe composite. The numerical results show that the peak efficiency of the sandwiched TE material with no contact resistance is higher than that of segmented Bi2Te3/PbTe with contact resistance at the sharp interface between Bi2Te3 and PbTe. The peak efficiency of the sandwiched material is also influenced by the location of and gradation profile in the graded interlayer. Finally, it is found that temperature dependence of properties decreases the efficiencies of Bi2Te3 and PbTe.

  16. Thickness dependent wetting properties and surface free energy of HfO2 thin films

    NASA Astrophysics Data System (ADS)

    Zenkin, Sergei; Belosludtsev, Alexandr; Kos, Šimon; Čerstvý, Radomír; Haviar, Stanislav; Netrvalová, Marie

    2016-06-01

    We show here that intrinsic hydrophobicity of HfO2 thin films can be easily tuned by the variation of film thickness. We used the reactive high-power impulse magnetron sputtering for preparation of high-quality HfO2 films with smooth topography and well-controlled thickness. Results show a strong dependence of wetting properties on the thickness of the film in the range of 50-250 nm due to the dominance of the electrostatic Lifshitz-van der Waals component of the surface free energy. We have found the water droplet contact angle ranging from ≈120° for the thickness of 50 nm to ≈100° for the thickness of 2300 nm. At the same time the surface free energy grows from ≈25 mJ/m2 for the thickness of 50 nm to ≈33 mJ/m2 for the thickness of 2300 nm. We propose two explanations for the observed thickness dependence of the wetting properties: influence of the non-dominant texture and/or non-monotonic size dependence of the particle surface energy.

  17. Communication: Creation of molecular vibrational motions via the rotation-vibration coupling

    SciTech Connect

    Shu, Chuan-Cun; Henriksen, Niels E.

    2015-06-14

    Building on recent advances in the rotational excitation of molecules, we show how the effect of rotation-vibration coupling can be switched on in a controlled manner and how this coupling unfolds in real time after a pure rotational excitation. We present the first examination of the vibrational motions which can be induced via the rotation-vibration coupling after a pulsed rotational excitation. A time-dependent quantum wave packet calculation for the HF molecule shows how a slow (compared to the vibrational period) rotational excitation leads to a smooth increase in the average bond length whereas a fast rotational excitation leads to a non-stationary vibrational motion. As a result, under field-free postpulse conditions, either a stretched stationary bond or a vibrating bond can be created due to the coupling between the rotational and vibrational degrees of freedom. The latter corresponds to a laser-induced breakdown of the adiabatic approximation for rotation-vibration coupling.

  18. Communication: Creation of molecular vibrational motions via the rotation-vibration coupling.

    PubMed

    Shu, Chuan-Cun; Henriksen, Niels E

    2015-06-14

    Building on recent advances in the rotational excitation of molecules, we show how the effect of rotation-vibration coupling can be switched on in a controlled manner and how this coupling unfolds in real time after a pure rotational excitation. We present the first examination of the vibrational motions which can be induced via the rotation-vibration coupling after a pulsed rotational excitation. A time-dependent quantum wave packet calculation for the HF molecule shows how a slow (compared to the vibrational period) rotational excitation leads to a smooth increase in the average bond length whereas a fast rotational excitation leads to a non-stationary vibrational motion. As a result, under field-free postpulse conditions, either a stretched stationary bond or a vibrating bond can be created due to the coupling between the rotational and vibrational degrees of freedom. The latter corresponds to a laser-induced breakdown of the adiabatic approximation for rotation-vibration coupling.

  19. Vibrational Echo Correlation Spectroscopy

    NASA Astrophysics Data System (ADS)

    Asbury, John B.; Steinel, Tobias; Fayer, M. D.

    Multidimensional vibrational echo correlation spectroscopy with full phase resolution is used to measure hydrogen bond dynamics in water and methanol. The OD hydroxyl stretches of methanol-OD oligomers in CCl4 and HOD inH2O are studied using the shortest mid-IR pulses (< 45 fs, < 4 cycles of light) produced to date. The pulses have sufficient spectral bandwidth to span the very broad (> 400 cm-1) spectrum of the 0-1 and 1-2 vibrational transitions. Hydrogen bond population dynamics are extricated with exceptional detail in MeOD oligomers because the different hydrogen-bonded species are spectrally distinct. The experimental results along with detailed calculations indicate the strongest hydrogen bonds are selectively broken through a non-equilibrium relaxation pathway following vibrational relaxation of the hydroxyl stretch. Following hydrogen bond breaking, the broken MeOD oligomers retain a detailed structural memory of the prior intact hydrogen bond network. The correlation spectra are also a sensitive probe of the structural fluctuations in water and provide a stringent test of water models that are widely used in simulations of aqueous systems. The analysis of the 2D band shapes demonstrates that different hydrogen-bonded species are subject to distinct (wavelength-dependent) ultrafast (˜ 100 fs) local fluctuations and essentially identical slower (0.4 ps and ˜ 2 ps) structural rearrangements. Observation of wavelength-dependent dynamics demonstrates that standard theoretical approaches assuming Gaussian fluctuations cannot adequately describe water dynamics.

  20. Vibrational, mechanical and thermodynamical properties of indium thiospinels MIn2S4 (M = Cd, Zn and Mg)

    NASA Astrophysics Data System (ADS)

    Kushwaha, A. K.; Khenata, R.; Bin Omran, S.

    2016-01-01

    In this paper, interatomic interactions, zone-center phonon frequencies, mechanical properties, sound velocities and Debye temperature of indium thiospinels MIn2S4 (M = Cd, Zn and Mg) have been calculated using rigid-ion model. We found that the first neighbor interaction is stronger than the second neighbor interaction. We have compared our calculated results with the available experimental and theoretical data and find good agreement with the experimental results.