NASA Astrophysics Data System (ADS)
Ueba, H.
1987-10-01
Vibrational properties of chemisorbed molecules on metal surfaces are studied with a focus on the coverage dependent chemical shift of the frequencies. Available experimental data of a CO adsorption on transition metal and noble metal surfaces are analyzed in the light of the coverage dependent back-donation into the 2 π* orbitals of chemisorbed CO molecules. The vibrational frequency ωCO of the intramolecular stretching mode exhibits a downward shift of varying magnitude, depending on the amount of back-donation into the 2 π* orbitals of the chemisorbed CO. On increasing the coverage θ, ωCO usually increases due to the dipole-dipole interaction. On Cu surfaces, however, the shifts are relatively small, or in some cases, negative. So far, this anomalous frequency shift with θ is understood as a result of competitive effect between the upward dipole Ωdip and the downward chemical shift Ωchem associated with back-donation. The purpose of this paper is to establish the possible origin of the downward frequency shift through the electronic properties of an incomplete monolayer of adsorbates. The adsorbate density of states ρa is calculated by means of the coherent potential approximation, in which the electron hopping between the adsorbates (band formation effect) and the depolarization effect due to the proximity of ionized adsorbed molecules are taken into account. The change of the occupied portion of ρa and ρa ( ɛF) at the Fermi level ɛF with increasing θ then manifests itself in the coverage dependent Ωchem not only due to the static back-donation, but also due to the dynamical charge fluctuation during vibrational excitation. It is found that in a weakly chemisorbed system, such as CO/Cu, the negative Ωchem amounts to Ωdip at low θ. Consequently the apparent total frequency shift remains almost constant. As the coverage increases, Ωchem becomes larger than Ωdip due to the band effect. It is also shown that the variation of the back
NASA Astrophysics Data System (ADS)
Seth, Michael; Pernpointner, Markus; Bowmaker, Graham A.; Schwerdtfeger, Peter
The vibrational-rotational dependence of the nuclear quadrupole coupling constant (NQCC) for the isotopes 2H, 7Li, 23Na, 39K, and 35Cl is analysed in detail for the diatomic Group 1 chlorides HCl, LiCl, NaCl and KCl. The potential energy curves were calculated pointwise by using coupled cluster techniques. The electric field gradients (EFGs) and dipole moments were obtained analytically from a QCISD procedure using the Z vector method. Generally the calculated spectroscopic properties are in very good agreement with experimental data. Relativistic effects taken into account by a coupled cluster Douglas-Kroll procedure can safely be neglected for the electric field gradients up to potassium. The Inglis model which explains the trend and magnitudes of EFGs within an ionic model of weakly polarized atoms is analysed. According to this model the derivatives of the EFG, ∂nq (R)/∂Rn , with respect to the internuclear distance R should show alternating sign behaviour with increasing power n. Hence, the mechanical anharmonicity (deviation from Hooke's law potential) and the electrical anharmonicity (curvature of q(R)) are of different sign, and we expect partial cancellation of anharmonicity effects in the vibrational dependence of the NQCCs. Nevertheless, a perturbative vibrational-rotational analysis reveals a strong dependence of the chlorine and Group 1 element NQCCs on the vibrational level due to dominating mechanical anharmonicity.
NASA Astrophysics Data System (ADS)
Çoban, Cansu
2017-08-01
The pressure dependent behaviour of the structural, electronic, mechanical, vibrational, and thermodynamic properties of Pd2TiX (X=Ga, In) Heusler alloys was investigated by ab initio calculations. The lattice constant, the bulk modulus and its first pressure derivative, the electronic band structure and the density of states (DOS), mechanical properties such as elastic constants, anisotropy factor, Young's modulus, etc., the phonon dispersion curves and phonon DOS, entropy, heat capacity, and free energy were obtained under pressure. It was determined that the calculated lattice parameters are in good agreement with the literature, the elastic constants obey the stability criterion, and the phonon dispersion curves have no negative frequency which shows that the compounds are stable. The band structures at 0, 50, and 70 GPa showed valence instability at the L point which explains the superconductivity in Pd2TiX (X=Ga, In).
Temperature dependent structural, vibrational and magnetic properties of K3Gd5(PO4)6.
Bevara, Samatha; Achary, S Nagabhusan; Mishra, Karuna Kara; Ravindran, T R; Sinha, Anil K; Sastry, P U; Tyagi, Avesh Kumar
2017-02-22
Herein we report the evolution of the crystal structure of K3Gd5(PO4)6 in the temperature range from 20 K to 1073 K, as observed from variable temperature X-ray diffraction and Raman spectroscopic studies. K3Gd5(PO4)6 has an open tunnel containing a three dimensional structure built by [Gd5(PO4)6](3-) ions which in turn are formed of PO4 tetrahedra and GdOn (n = 8 and 9) polyhedra. The empty tunnels in the structure are occupied by K(+) ions and maintain charge neutrality in the lattice. Evolution of unit cell parameters with temperature shows a systematic increase with temperature. The average axial thermal expansion coefficients between 20 K and 1073 K are: αa = 10.6 × 10(-6) K(-1), αb = 5.5 × 10(-6) K(-1) and αc = 16.4 × 10(-6) K(-1). The evolution of distortion indices of the various coordination polyhedra with temperature indicates a gradual decrease with increasing temperature, while those of Gd2O9 and K2O8 polyhedra show opposite trends. The overall anisotropy of the lattice thermal expansion is found to be controlled largely by the effect of temperature on GdOn polyhedra and their linkages. Temperature dependent Raman spectroscopic studies indicated that the intensities and wavenumbers of most of the Raman modes decrease continuously with increasing temperature. Anharmonic analyses of Raman modes indicated that the lattice, rigid translation and librational modes have larger contributions towards thermal expansion of K3Gd5(PO4)6 compared to high frequency internal modes. The temperature and field dependent magnetic measurements indicated no long range ordering down to 2 K and the observed effective magnetic moment per Gd(3+) ion and the Weiss constant are 7.91 μB and 0.38 K, respectively.
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.
Vibrational properties of hierarchical systems
NASA Astrophysics Data System (ADS)
Keirstead, W. P.; Ceccatto, H. A.; Huberman, B. A.
1988-11-01
The vibrational properties of one-dimensional hierarchical systems are investigated and results are obtained for both their eigenvalues and eigenvectors. Two cases are considered, the first one with a hierarchy of spring constants and the latter with a hierarchy in the masses. In both cases the eigenspectrum is found to be a zero-measure, two-scale Cantor set with a fractal dimension between 0 and 1. The scaling properties of the spectra are calculated using renormalization group techniques and are verified by extensive numerical work. The low-frequency density of states and low-temperature specific heat are calculated and a singularity is found in the scaling behavior. The eigenvectors are found to be either extended or critical and self-similar. A transfer matrix formalism is introduced to calculate the scaling properties of the envelope of the critical eigenvectors. Furthermore, a connection is established between the hierarchical vibration and diffusion problems, as well as to the same problems in random systems, thus showing the universality of the observed features.
NASA Astrophysics Data System (ADS)
Rahmani, O.; Hosseini, S. A. H.; Ghoytasi, I.; Golmohammadi, H.
2017-01-01
In this study, influences of a uniform thermomechanical loading in buckling and free vibration of a curved FG microbeam have been investigated, based on strain gradient theory (SGT) theory and Timoshenko beam model. Distribution of structural materials varies continuously in thickness direction due to power-law exponent. Unlike classical models, this novel model employs three length scale parameters which can capture the size effect. This work is based on SGT theory and Timoshenko beam model. Governing equation of motion and associated boundary condition have been developed based on Hamilton's principle, which is the specified case of virtual work theorem. In continuance, final differential equations were solved by Navier's solution method and the results have been presented. Moreover, influences of dimensionless length-to-thickness ratio (aspect ratio), dimensionless length scale parameter, power-law exponent, temperature difference and arc angle for various values of mode numbers on natural frequency and critical temperature by considering temperature-dependent material properties have been investigated. In order to validate accomplished study, some of the results were compared with those of previous works. It has been concluded that applying a thermomechanical loading on a FG microbeam causes the natural frequency to become more sensitive about variations of geometrical, physical and mechanical properties and characteristics.
Christiansen, Ove
2007-06-21
A number of recently developed theoretical methods for the calculation of vibrational energies and wave functions are reviewed. Methods for constructing the appropriate quantum mechanical Hamilton operator are briefly described before reviewing a particular branch of theoretical methods for solving the nuclear Schrödinger equation. The main focus is on wave function methods using the vibrational self-consistent field (VSCF) as starting point, and includes vibrational configuration interaction (VCI), vibrational Møller-Plesset (VMP) theory, and vibrational coupled cluster (VCC) theory. The convergence of the different methods towards the full vibrational configuration interaction (FVCI) result is discussed. Finally, newly developed vibrational response methods for calculation of vibrational contributions to properties, energies, and transition probabilities are discussed.
Systematic vibration thermodynamic properties of bromine
NASA Astrophysics Data System (ADS)
Liu, G. Y.; Sun, W. G.; Liao, B. T.
2015-11-01
Based on the analysis of the maturity and finiteness of vibrational levels of bromine molecule in ground state and evaluating the effect on statistical computation, according to the elementary principles of quantum statistical theorem, using the full set of bromine molecular vibrational levels determined with algebra method, the statistical contribution for bromine systematical macroscopic thermodynamic properties is discussed. Thermodynamic state functions Helmholtz free energy, entropy and observable vibration heat capacity are calculated. The results show that the determination of full set of vibrational levels and maximum vibrational quantum number is the key in the correct statistical analysis of bromine systematical thermodynamic property. Algebra method results are clearly different from data of simple harmonic oscillator and the related algebra method results are no longer analytical but numerical and are superior to simple harmonic oscillator results. Compared with simple harmonic oscillator's heat capacities, the algebra method's heat capacities are more consistent with the experimental data in the given temperature range of 600-2100 K.
NASA Astrophysics Data System (ADS)
Indrayana, I. P. T.; Siregar, N.; Suharyadi, E.; Kato, T.; Iwata, S.
2016-11-01
Effect of calcination temperature on microstructural, vibrational, and magnetic properties of Mn0.5Zn0.5Fe2O4 nanoparticles have been successfully investigated. The nanoparticles were synthesized via coprecipitation method and calcined at different temperatures varying from 400, 600, 800, and 1000°C. The X-ray diffraction (XRD) pattern confirmed the formation of cubic spinel structure Mn0.5Zn0.5Fe2O4 with crystallite size ranging from 18.3 nm to 24.8 nm. The TEM micrograph showed the morphology of nanoparticles change from nearly spherical to cubic form after calcination. The FTIR spectra confirmed the existence of vibrations at 416.6 cm-1 - 455.2 cm-1 and 555.5 cm-1 -578.6 cm-1 which corresponds to the intrinsic stretching vibration of metal-oxygen at octahedral and tetrahedral sites, respectively. The maximum specific magnetization and coercivity increase with increasing calcination temperature. The maximum specific magnetization value of 54.7emu/gram was obtained for sample calcined at 1000°C. The results showed that calcination treatment will facilitate the tunability of microstructural and magnetic properties of nanoparticles for expanding the field of application.
2010-12-10
Temperature dependent characterization of terahertz vibrations of explosives and related threat materials Joseph S. Melinger, 1,* S. Sree Harsha...Abstract: Waveguide terahertz time-domain spectroscopy (THz-TDS) is used to characterize the temperature dependent vibrational properties of three threat...material waveguide THz-TDS at least partially resolves the underlying vibrational spectrum and reveals new features that have not been observed in
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.
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.
Methyl rotor dependent vibrational interactions in toluene.
Gascooke, Jason R; Lawrance, Warren D
2013-04-07
The methyl rotor dependence of a three state Fermi resonance in S1 toluene at ∼460 cm(-1) has been investigated using two-dimensional laser induced fluorescence. An earlier time-resolved study has shown the Fermi resonance levels to have different energy spacings at the two lowest methyl rotor states, m = 0 and 1 [J. A. Davies, A. M. Green, and K. L. Reid, Phys. Chem. Chem. Phys. 12, 9872 (2010)]. The overlapped m = 0 and 1 spectral features have been separated to provide direct spectral evidence for the m dependence of the resonance. The resonance has been probed at m = 3a(") 1 for the first time and found to be absent, providing further evidence for a large change in the interaction with m. Deperturbing the resonance at m = 0 and 1 reveals that the m dependence arises through differences in the separations of the "zero-order," locally coupled states. It is shown that this is the result of the local "zero-order" states being perturbed by long-range torsion-vibration coupling that shifts their energy by small amounts. The m dependence of the shifts arises from the Δm = ±3n (n = 1, 2, ...) coupling selection rule associated with torsion-rotation coupling in combination with the m(2) scaling of the rotor energies, which changes the ΔE for the interaction for each m. There is also an increase in the number of states that can couple to m = 1 compared with m = 0. Consideration of the magnitude of reported torsion-rotation coupling constants suggests that this effect is likely to be pervasive in molecules with methyl rotors.
Mode-dependent vibrational autoionization in aniline
Raptis, C. A.; Pratt, S. T.
2000-09-08
High-resolution photoelectron spectroscopy is used to study the branching ratios for vibrational autoionization of Rydberg states of aniline (C{sub 6}H{sub 5}NH{sub 2}) converging to the ground electronic state of the ion. By using two-color double-resonance excitation, it is possible to prepare autoionizing resonances in which two different vibrational modes are excited. Determination of the vibrational state distribution in the product ion provides information on the relative rates of autoionization for the two modes. It is found that some normal modes appear to be especially effective at promoting vibrational autoionization, while others appear to be completely ineffective. (c) 2000 American Institute of Physics.
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.
Lattice vibrational properties of americium selenide
Arya, B. S.; Aynyas, Mahendra; Sanyal, S. P.
2016-05-06
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.
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.
Diameter-dependent dissipation of vibration energy of cantilevered multiwall carbon nanotubes.
Sawaya, Shintaro; Arie, Takayuki; Akita, Seiji
2011-04-22
This study investigated the mechanical properties of vibrating cantilevered multiwall carbon nanotubes in terms of energy loss in a vibrating nanotube. Young's moduli of the nanotubes show a clear dependence of the perfection of the sp(2) carbon network, as determined from Raman spectroscopy. The energy loss corresponding to the inverse of the quality factor increases with increasing tube diameter, although the nanotube maintains high mechanical strength around 0.5 TPa. This fact implies that the vibration energy is dissipated mainly not by defects, but by van der Waals interactions between walls.
NASA Astrophysics Data System (ADS)
Ruud, Kenneth; Åstrand, Per-Olof; Taylor, Peter R.
2000-02-01
We have recently presented a formalism for calculating zero-point vibrational corrections to molecular properties of polyatomic molecules in which the contribution to the zero-point vibrational correction from the anharmonicity of the potential is included in the calculations by performing a perturbation expansion of the vibrational wave function around an effective geometry. In this paper we describe an implementation of this approach, focusing on computational aspects such as the definition of normal coordinates at a nonequilibrium geometry and the use of the Eckart frame in order to obtain accurate nonisotropic molecular properties. The formalism allows for a black-box evaluation of zero-point vibrational corrections, completed in two successive steps, requiring a total of two molecular Hessians, 6K-11 molecular gradients, and 6K-11 property evaluations, K being the number of atoms. We apply the approach to the study of a number of electric and magnetic properties—the dipole and quadrupole moments, the static and frequency-dependent polarizability, the magnetizability, the rotational g tensor and the nuclear shieldings—of the molecules hydrogen fluoride, water, ammonia, and methane. Particular attention is paid to the importance of electron correlation and of the importance of the zero-point vibrational corrections for obtaining accurate estimates of molecular properties for a direct comparison with experiment.
First principles investigation of the vibrational properties of hydrous wadsleyite
NASA Astrophysics Data System (ADS)
Tsuchiya, Jun
2017-04-01
Wadsleyite is the primary constituent mineral in the upper part of the Earth's transition zone and this phase can be a significant water reservoir in the Earth. There have been large numbers of reports about the structure, stability, and physical properties of hydrous wadsleyite. The vibrational measurements such as FTIR and Raman are the most commonly used for investigating the OH defects in wadsleyite. There are major and minor doublets of OH stretching bands in hydrous wadsleyite, the former exist around 3300 cm-1 with dν/dP˜-10 cm-1 and the latter around 3600 cm-1 with almost no pressure dependence. There is a broad consensus that main absorption band is interpreted as the OH stretching modes existing in the M3 vacancy. On the other hand, the minor OH band is not well constrained so far. Since the stable hydrogen defects are usually less mobile in wadsleyite crystal, the determination of minor and metastable hydrogen defects are more important for investigating the transport properties including the electrical conductivity and the deformation properties. Here I investigated the structural and vibrational properties of hydrous wadsleyite using first principles techniques in order to clarify the minor metastable hydrogen positions under high-pressure.
Nonlinear acoustic properties of vibrating wires at very low temperatures
Koenig, R.; Esquinazi, P.; Pobell, F. )
1993-01-01
The authors have investigated the acoustic properties of superconducting NbTi and Ta wires in vacuum at 1 mK[le]T[le]1 K and at a few kHz. The temperature dependence of the acoustic properties of the wires is similar to that found in amorphous materials: a maximum in the sound velocity and a plateau in the dissipation at temperatures above it. In addition, they have observed a strong influence of the acoustic power on the measured properties in agreement with recent measurements on amorphous SiO[sub 2]. This strain dependence can be interpreted by a modification of the tunneling model as a change of population S of the two-level system energy states in non-crystalline materials. They can explain the strain-dependent anomalies as the superposition of three nonlinear effects: the change of population of the tunneling systems energy states, self-heating of the wire, and a nonlinear restoring force. These effects have a strong influence on the lineshape of the resonance curve. In addition, they have investigated the behavior of vibrating wires in liquid [sup 3]He and liquid [sup 3]He-[sup 4]He solutions at T<100 mK. They can show that in superfluid [sup 3]He-B at T<0.2 mK or in solutions of [sup 3]He in [sup 4]He with a small concentration of [sup 3]He it is impossible to use a vibrating wire as a viscometer without having exact information about its intrinsic properties. 32 refs., 12 figs., 1 tab.
High-pressure vibrational properties of polyethylene
NASA Astrophysics Data System (ADS)
Fontana, Luca; Santoro, Mario; Bini, Roberto; Vinh, Diep Q.; Scandolo, Sandro
2010-11-01
The pressure evolution of the vibrational spectrum of polyethylene was investigated up to 50 GPa along different isotherms by Fourier-transform infrared and Raman spectroscopy and at 0 K by density-functional theory calculations. The infrared data allow for the detection of the orthorhombic Pnam to monoclinic P21/m phase transition which is characterized by a strong hysteresis both on compression and decompression experiments. However, an upper and lower boundary for the transition pressure are identified. An even more pronounced hysteresis is observed for the higher-pressure transition to the monoclinic A2/m phase. The hysteresis does not allow in this case the determination of a well defined P-T transition line. The ambient structural properties of polyethylene are fully recovered after compression/decompression cycles indicating that the polymer is structurally and chemically stable up to 50 GPa. A phase diagram of polyethylene up to 50 GPa and 650 K is proposed. Analysis of the pressure evolution of the Davydov splittings and of the anomalous intensification with pressure of the IR active wagging mode provides insight about the nature of the intermolecular interactions in crystalline polyethylene.
Langevin model of the temperature and hydration dependence of protein vibrational dynamics.
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.
2D vibrational properties of epitaxial silicene on Ag(111)
NASA Astrophysics Data System (ADS)
Solonenko, Dmytro; Gordan, Ovidiu D.; Le Lay, Guy; Sahin, Hasan; Cahangirov, Seymur; Zahn, Dietrich R. T.; Vogt, Patrick
2017-03-01
The two-dimensional silicon allotrope, silicene, could spur the development of new and original concepts in Si-based nanotechnology. Up to now silicene can only be epitaxially synthesized on a supporting substrate such as Ag(111). Even though the structural and electronic properties of these epitaxial silicene layers have been intensively studied, very little is known about its vibrational characteristics. Here, we present a detailed study of epitaxial silicene on Ag(111) using in situ Raman spectroscopy, which is one of the most extensively employed experimental techniques to characterize 2D materials, such as graphene, transition metal dichalcogenides, and black phosphorous. The vibrational fingerprint of epitaxial silicene, in contrast to all previous interpretations, is characterized by three distinct phonon modes with A and E symmetries. Both, energies and symmetries of theses modes are confirmed by ab initio theory calculations. The temperature dependent spectral evolution of these modes demonstrates unique thermal properties of epitaxial silicene and a significant electron-phonon coupling. These results unambiguously support the purely two-dimensional character of epitaxial silicene up to about 300 °C, whereupon a 2D-to-3D phase transition takes place. The detailed fingerprint of epitaxial silicene will allow us to identify it in different environments or to study its modifications.
NASA Astrophysics Data System (ADS)
Chauhan, Sunil; Kumar, Manoj; Chhoker, Sandeep; Katyal, S. C.
2014-04-01
Bulk BiFeO3, BiFeO3 nanoparticles and core-shell structured BiFeO3@SiO2 nanoparticles were synthesized by solid state reaction method, sol-gel and Stöber process (SiO2 shell) respectively. Transmission electron microscopy image confirmed the core-shell structure of BiFeO3@SiO2 nanoparticles with BiFeO3 core ˜50-90 nm and SiO2 shell ˜16 nm. X-ray diffraction and FTIR spectroscopy results showed the presence of distorted rhombohedral structure with R3c space group in all three samples. The magnetic measurement indicated the existence of room-temperature weak ferromagnetism in core-shell BiFeO3@SiO2 nanoparticles and BiFeO3 nanoparticles, whereas bulk BiFeO3 showed antiferromagnteic nature. Electron Spin Resonance results confirmed the enhancement in magnetic properties of coreshell structured BiFeO3@SiO2 nanoparticles in comparison with BiFeO3 nanoparticles and bulk BiFeO3.
Evolution of vibrational properties during a macromolecule's growth.
Johari, G P; Wen, Ping; Venkateshan, K
2006-04-21
The elastic constants and vibrational contributions to thermal properties of three polymerizing liquids were investigated by using the available hypersonic velocity measured by Brillouin light scattering in real time. During the addition polymerization to a molecular network structure, Poisson's ratio upsilon(Poisson) decreases approximately according to exp[-(kt(polym))]n, where both k and n are composition dependent. The Debye frequency increases and the corresponding heat capacity, energy, and entropy approaching a limiting value. upsilon(Poisson) of the vitrified polymer continues to decrease but much more slowly, indicating its continued slow polymerization and structural relaxation with time. In the potential energy landscape interpretation, a polymerizing liquid's state point continuously shifts to another landscape's more curved, deeper minima.
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.
NASA Technical Reports Server (NTRS)
Mckenzie, R. L.
1976-01-01
A semiclassical model of the inelastic collision between a vibrationally excited anharmonic oscillator and a structureless atom is used to predict the variation of thermally averaged vibrational-translational rate coefficients with temperature and initial-state quantum number. Multiple oscillator states are included in a numerical solution for collinear encounters. The results are compared with CO-He experimental values for both ground and excited initial states using several simplified forms of the interaction potential. The numerical model is also used as a basis for evaluating several less complete, but analytic, models. Two computationally simple analytic approximations are found that successfully reproduce the numerical rate coefficients for a wide range of molecular properties and collision partners. Their limitations are identified, and the relative rates of multiple-quantum transitions from excited states are evaluated for several molecular types.
NASA Technical Reports Server (NTRS)
Mckenzie, R. L.
1976-01-01
A semiclassical model of the inelastic collision between a vibrationally excited anharmonic oscillator and a structureless atom is used to predict the variation of thermally averaged vibrational-translational rate coefficients with temperature and initial-state quantum number. Multiple oscillator states are included in a numerical solution for collinear encounters. The results are compared with CO-He experimental values for both ground and excited initial states using several simplified forms of the interaction potential. The numerical model is also used as a basis for evaluating several less complete, but analytic, models. Two computationally simple analytic approximations are found that successfully reproduce the numerical rate coefficients for a wide range of molecular properties and collision partners. Their limitations are identified, and the relative rates of multiple-quantum transitions from excited states are evaluated for several molecular types.
Mass-dependent bond vibrational dynamics influence catalysis by HIV-1 protease.
Kipp, D Randal; Silva, Rafael G; Schramm, Vern L
2011-12-07
Protein motions that occur on the microsecond to millisecond time scale have been linked to enzymatic rates observed for catalytic turnovers, but not to transition-state barrier crossing. It has been hypothesized that enzyme motions on the femtosecond time scale of bond vibrations play a role in transition state formation. Here, we perturb femtosecond motion by substituting all nonexchangeable carbon, nitrogen, and hydrogen atoms with (13)C, (15)N, and (2)H and observe the catalytic effects in HIV-1 protease. According to the Born-Oppenheimer approximation, isotopic substitution alters vibrational frequency with unchanged electrostatic properties. With the use of a fluorescent peptide to report on multiple steps in the reaction, we observe significantly reduced rates in the heavy enzyme relative to the light enzyme. A possible interpretation of our results is that there exists a dynamic link between mass-dependent bond vibrations of the enzyme and events in the reaction coordinate. © 2011 American Chemical Society
Campbell, Matthew Frederick; Owen, Kyle G.; Davidson, David F.; ...
2017-01-30
The purpose of this article is to explore the dependence of calculated postshock thermodynamic properties in shock tube experiments upon the vibrational state of the test gas and upon the uncertainties inherent to calculation inputs. This paper first offers a comparison between state variables calculated according to a Rankine–Hugoniot–equation-based algorithm, known as FROSH, and those derived from shock tube experiments on vibrationally nonequilibrated gases. It is shown that incorrect vibrational relaxation assumptions could lead to errors in temperature as large as 8% for 25% oxygen/argon mixtures at 3500 K. Following this demonstration, this article employs the algorithm to show themore » importance of correct vibrational equilibration assumptions, noting, for instance, that errors in temperature of up to about 2% at 3500 K may be generated for 10% nitrogen/argon mixtures if vibrational relaxation is not treated properly. Lastly, this article presents an extensive uncertainty analysis, showing that postshock temperatures can be calculated with root-of-sum-of-square errors of better than ±1% given sufficiently accurate experimentally measured input parameters.« less
Vibrational Properties of a Two-Dimensional Silica Kagome Lattice
2016-01-01
Kagome lattices are structures possessing fascinating magnetic and vibrational properties, but in spite of a large body of theoretical work, experimental realizations and investigations of their dynamics are scarce. Using a combination of Raman spectroscopy and density functional theory calculations, we study the vibrational properties of two-dimensional silica (2D-SiO2), which has a kagome lattice structure. We identify the signatures of crystalline and amorphous 2D-SiO2 structures in Raman spectra and show that, at finite temperatures, the stability of 2D-SiO2 lattice is strongly influenced by phonon–phonon interaction. Our results not only provide insights into the vibrational properties of 2D-SiO2 and kagome lattices in general but also suggest a quick nondestructive method to detect 2D-SiO2. PMID:28024359
Vibrational Properties of a Two-Dimensional Silica Kagome Lattice.
Björkman, Torbjörn; Skakalova, Viera; Kurasch, Simon; Kaiser, Ute; Meyer, Jannik C; Smet, Jurgen H; Krasheninnikov, Arkady V
2016-12-27
Kagome lattices are structures possessing fascinating magnetic and vibrational properties, but in spite of a large body of theoretical work, experimental realizations and investigations of their dynamics are scarce. Using a combination of Raman spectroscopy and density functional theory calculations, we study the vibrational properties of two-dimensional silica (2D-SiO2), which has a kagome lattice structure. We identify the signatures of crystalline and amorphous 2D-SiO2 structures in Raman spectra and show that, at finite temperatures, the stability of 2D-SiO2 lattice is strongly influenced by phonon-phonon interaction. Our results not only provide insights into the vibrational properties of 2D-SiO2 and kagome lattices in general but also suggest a quick nondestructive method to detect 2D-SiO2.
Electronic and vibrational properties of vanadium-carbide nanowires
NASA Astrophysics Data System (ADS)
Singh, Poorva; Nautiyal, Tashi; Auluck, Sushil
2012-09-01
We have made an effort to understand the properties of transition metal carbide nanowires (NWs) and studied vanadium-carbide (VC) nanowires as a specific case. Different structures have been considered and their electronic and vibrational properties studied employing density functional theory. The effect of dimensionality is very well brought forth by these NWs, narrow/thinner structures have clear preference for magnetic state with sizeable magnetic moment at the V sites. As the thickness/width increases, the margin decreases and the magnetic moment disappears altogether for structures like square and rectangular NWs. The cohesive energy per atom increases with the increase in lateral dimensions of the NW, and it is about 88% of the bulk value for the rectangular NW, while it is only 50% for the linear chain. All the wires are conducting in nature, with the linear and zigzag wires having half-metallic character. Our calculations show that the V atoms decide the electronic and magnetic properties in these while compressibility, a mechanical property, is governed by the C atoms. The electron localization function beautifully illustrates the closeness of thicker/wider NWs to the bulk. It also reveals that electrons are highly localized around C atoms; however, the amount of charge transferred depends strongly on the structure of wire. The optical properties unfurl the impact of different spatial expanse in the cross section of NW in a nice way, e.g., ɛ2xx > ɛ2yy (ɛ2 is imaginary part of dielectric function) for all those with a larger expanse along X compared to Y and vice-versa. Thicker nanowires seem to be more suitable for optical applications. Site-resolved phonon density of states shows that presence of C atoms is responsible for high frequency branches. The heat capacity variation for various structures closely follows the magnitude of respective phonon density of states.
Vibrational energy transport in molecules and the statistical properties of vibrational modes
NASA Astrophysics Data System (ADS)
Pandey, Hari Datt; Leitner, David M.
2017-01-01
Statistical properties of the eigenmodes computed for two molecules, dodecane and perfluorododecane, are examined and compared with predictions of random matrix theory. The eigenmode statistics of the heat carrying modes of perfluorododecane correspond to Porter-Thomas statistics, whereas those for dodecane do not. Vibrational energy transport in the two molecules is also computed and found to be diffusive in perfluorododecane but not in dodecane, consistent with recent experiments. The correspondence between eigenmode statistics and vibrational energy transport dynamics in molecules as well as thermalization in molecules are discussed.
NASA Astrophysics Data System (ADS)
Ashoori, A. R.; Vanini, S. A. Sadough; Salari, E.
2017-04-01
In the present paper, vibration behavior of size-dependent functionally graded (FG) circular microplates subjected to thermal loading are carried out in pre/post-buckling of bifurcation/limit-load instability for the first time. Two kinds of frequently used thermal loading, i.e., uniform temperature rise and heat conduction across the thickness direction are considered. Thermo-mechanical material properties of FG plate are supposed to vary smoothly and continuously throughout the thickness based on power law model. Modified couple stress theory is exploited to describe the size dependency of microplate. The nonlinear governing equations of motion and associated boundary conditions are extracted through generalized form of Hamilton's principle and von-Karman geometric nonlinearity for the vibration analysis of circular FG plates including size effects. Ritz finite element method is then employed to construct the matrix representation of governing equations which are solved by two different strategies including Newton-Raphson scheme and cylindrical arc-length method. Moreover, in the following a parametric study is accompanied to examine the effects of the several parameters such as material length scale parameter, temperature distributions, type of buckling, thickness to radius ratio, boundary conditions and power law index on the dimensionless frequency of post-buckled/snapped size-dependent FG plates in detail. It is found that the material length scale parameter and thermal loading have a significant effect on vibration characteristics of size-dependent circular FG plates.
Dependence of rate constants on vibrational temperatures - An Arrhenius description
NASA Technical Reports Server (NTRS)
Ford, D. I.; Johnson, R. E.
1988-01-01
An interpretation of the variation of rate constants with vibrational temperature is proposed which introduces parameters analogous to those of the classical Arrhenius expression. The constancy of vibrational activation energy is studied for the dissociaton of NO, the ion-molecular reaction of O(+) with N2, and the atom exchange reaction of I with H2. It is found that when a Boltzmann distribution for vibrational states is applicable, the variation of the rate constant with the vibrational temperature can be used to define a vibrational activation energy. The method has application to exchange reactions where a vibrational energy threshold exists.
Dependence of rate constants on vibrational temperatures - An Arrhenius description
NASA Technical Reports Server (NTRS)
Ford, D. I.; Johnson, R. E.
1988-01-01
An interpretation of the variation of rate constants with vibrational temperature is proposed which introduces parameters analogous to those of the classical Arrhenius expression. The constancy of vibrational activation energy is studied for the dissociaton of NO, the ion-molecular reaction of O(+) with N2, and the atom exchange reaction of I with H2. It is found that when a Boltzmann distribution for vibrational states is applicable, the variation of the rate constant with the vibrational temperature can be used to define a vibrational activation energy. The method has application to exchange reactions where a vibrational energy threshold exists.
Vibrational properties of cagelike diamondoid nitrogen at high pressure
NASA Astrophysics Data System (ADS)
Wang, Hui
2013-08-01
Under high pressure, a cagelike diamondoid nitrogen structure was lately discovered by first-principles structure researches. This newly proposed structure is very unique and has not been observed in any other element. Using density-functional calculations, we study the pressure effect on its vibrational properties. The Born effective charges are calculated, and the resulting LO—TO splittings of certain infrared active modes are beyond 20 cm-1. We depict the Γ-point vibrational modes and find the breathing mode, rotational mode, and shearing mode. Frequencies of all the optical modes increase with pressure increasing. Moreover, the relation between the breathing mode frequency and the nitrogen cage diameter is discussed in detail. Our calculation results give a deeper insight into the vibrational properties of the cagelike diamondoid nitrogen.
Frequency-dependence of psychophysical and physiological responses to hand-transmitted vibration.
Griffin, Michael J
2012-01-01
This invited paper reviews experimental studies of the frequency-dependence of absolute thresholds for the perception of vibration, equivalent comfort contours, temporary changes in sensation caused by vibration, and reductions in finger blood flow caused by hand-transmitted vibration. Absolute thresholds depend on the contact conditions but for a typical hand grip the thresholds show greatest sensitivity to acceleration around 125 Hz. The frequency-dependence of discomfort caused by hand-transmitted vibration depends on vibration magnitude: similar to absolute thresholds at low magnitudes, but the discomfort at higher magnitudes is similar when the vibration velocity is similar (at frequencies between about 16 and 400 Hz). Hand-transmitted vibration induces temporary elevations in vibrotactile thresholds that reflect the sensory mechanisms excited by the vibration and are therefore highly dependent on the frequency of vibration. Hand-transmitted vibration reduces finger blood flow during and after exposure; when the vibration velocity is similar at all frequencies there is more vasoconstriction at frequencies greater than 63 Hz than at lower frequencies. A single frequency weighting cannot provide a good indication of how all effects of hand-transmitted vibration depend on vibration frequency. Furthermore, a single frequency weighting provides only an approximate indication of any single response, because many factors influence the frequency-dependence of responses to hand-transmitted vibration, including the magnitude of vibration, contact conditions, and individual differences. Although the frequency weighting in current standards extends from 8 to 1,000 Hz, frequencies greater than 400 Hz rarely increase the weighted value on tools and there is currently little psychophysical or physiological evidence of their effects.
Effect of Moisture Sorption State on Vibrational Properties of Wood
Jianxiong Lu; Jiali Jiang; Yiqiang Wu; Xianjun Li; Zhiyong Cai
2012-01-01
The purpose of this study was to investigate the vibrational properties and corresponding anisotropicity in wood during different states of moisture sorption. Samples of maple (Acer spp.) and red oak (Quercus rubra Michx.f.) were moisture conditioned by the adsorption process from an ovendried state and by the desorption process...
Vibrational Properties of Anhydrous and Partially Hydrated Uranyl Fluoride
Anderson, Brian B.; Kirkegaard, Marie C.; Miskowiec, Andrew J.; Steill, Jeffrey D.; Langford, John F.
2017-01-01
Uranyl fluoride (UO_{2}F_{2}) is a hygroscopic powder with two main structural phases: an anhydrous crystal and a partially hydrated crystal of the same R¯3m symmetry. The formally closed-shell electron structure of anhydrous UO_{2}F_{2} is amenable to density functional theory calculations. We use density functional perturbation theory (DFPT) to calculate the vibrational frequencies of the anhydrous crystal structure and employ complementary inelastic neutron scattering and temperature-dependent Raman scattering to validate those frequencies. As a model closed-shell actinide, we investigated the effect of LDA, GGA, and non-local vdW functionals as well as the spherically-averaged Hubbard +U correction on vibrational frequencies, electronic structure, and geometry of anhydrous UO_{2}F_{2}. A particular choice of U_{eff} = 5.5 eV yields the correct U Oyl bond distance and vibrational frequencies for the characteristic Eg and A1g modes that are within the resolution of experiment. Inelastic neutron scattering and Raman scattering suggest a degree of water coupling to the lattice vibrations in the more experimentally accessible partially hydrated UO_{2}F_{2} system, with the symmetric O-U-O stretching vibration shifted approximately 47 cm^{-1} lower in energy compared to the anhydrous structure. Evidence of water interaction with the uranyl ion is present from a two-peak decomposition of the uranyl stretching vibration in the Raman spectra and anion hydrogen stretching vibrations in the inelastic neutron scattering spectra. A first-order dehydration phase transition temperature is definitively identified to be 125 °C using temperature-dependent Raman scattering.
Vibrational Properties of Anhydrous and Partially Hydrated Uranyl Fluoride
Anderson, Brian B.; Kirkegaard, Marie C.; Miskowiec, Andrew J.; ...
2017-01-01
Uranyl fluoride (UO2F2) is a hygroscopic powder with two main structural phases: an anhydrous crystal and a partially hydrated crystal of the same R¯3m symmetry. The formally closed-shell electron structure of anhydrous UO2F2 is amenable to density functional theory calculations. We use density functional perturbation theory (DFPT) to calculate the vibrational frequencies of the anhydrous crystal structure and employ complementary inelastic neutron scattering and temperature-dependent Raman scattering to validate those frequencies. As a model closed-shell actinide, we investigated the effect of LDA, GGA, and non-local vdW functionals as well as the spherically-averaged Hubbard +U correction on vibrational frequencies, electronic structure,more » and geometry of anhydrous UO2F2. A particular choice of Ueff = 5.5 eV yields the correct U Oyl bond distance and vibrational frequencies for the characteristic Eg and A1g modes that are within the resolution of experiment. Inelastic neutron scattering and Raman scattering suggest a degree of water coupling to the lattice vibrations in the more experimentally accessible partially hydrated UO2F2 system, with the symmetric O-U-O stretching vibration shifted approximately 47 cm-1 lower in energy compared to the anhydrous structure. Evidence of water interaction with the uranyl ion is present from a two-peak decomposition of the uranyl stretching vibration in the Raman spectra and anion hydrogen stretching vibrations in the inelastic neutron scattering spectra. A first-order dehydration phase transition temperature is definitively identified to be 125 °C using temperature-dependent Raman scattering.« less
Vibrational properties of anhydrous and partially hydrated uranyl fluoride.
Kirkegaard, M C; Langford, J; Steill, J; Anderson, B; Miskowiec, A
2017-01-14
Uranyl fluoride (UO2F2) is a hygroscopic powder with two main structural phases: an anhydrous crystal and a partially hydrated crystal of the same R3¯m symmetry. The formally closed-shell electron structure of anhydrous UO2F2 is amenable to density functional theory calculations. We use density functional perturbation theory (DFPT) to calculate the vibrational frequencies of the anhydrous crystal structure and employ complementary inelastic neutron scattering and temperature-dependent Raman scattering to validate those frequencies. As a model closed-shell actinide, we investigated the effect of LDA, GGA, and non-local vdW functionals as well as the spherically averaged Hubbard +U correction on vibrational frequencies, electronic structure, and geometry of anhydrous UO2F2. A particular choice of Ueff=5.5 eV yields the correct U-Oyl bond distance and vibrational frequencies for the characteristic Eg and A1g modes that are within the resolution of experiment. Inelastic neutron scattering and Raman scattering suggest a degree of water coupling to the lattice vibrations in the more experimentally accessible partially hydrated UO2F2 system, with the symmetric stretching vibration shifted approximately 47 cm(-1) lower in energy compared to the anhydrous structure. Evidence of water interaction with the uranyl ion is present from a two-peak decomposition of the uranyl stretching vibration in the Raman spectra and anion-hydrogen stretching vibrations in the inelastic neutron scattering spectra. A first-order dehydration phase transition temperature is definitively identified to be 125 °C using temperature-dependent Raman scattering.
Electronic and Vibrational Properties of Alkali Doped Fullerides
NASA Astrophysics Data System (ADS)
Deshpande, Maneesh S.
1995-01-01
This thesis is devoted to a study of some of the electronic and vibrational properties of x = 1 and x = 3 phases of alkali doped fullerides, A_ {x}C_{60} (A = K, Rb, Cs). For the A_3C_{60} system we first examine the effects of the coupling between the intramolecular vibrational modes and the doped conduction electrons by calculating the induced phonon renormalization (frequency shift and lifetime broadening). We demonstrate that, in the long-wavelength limit, the (optical) intramolecular modes are renormalized by their coupling to the inter-t_{1u}-band excitations and not by their coupling to the intra-t _{1u} band excitations. The calculations are carried out for an orientationally ordered reference solid and for a model with quenched orientational disorder. We find that the phonon properties are significantly modified due to the presence of disorder. In particular, the intramolecular modes with a_{g} symmetry, which remain unaffected in the ordered solid are strongly renormalized in the disordered system. We then compute the frequency dependent conductivity through the midinfrared for both the ordered and disordered solids. In the disordered structures, the renormalized modes derived from the even-parity intramolecular phonons are found to show anomalous infra-red activity and appear as resonances in the midinfrared conductivity. The spectra for this coupled system are calculated using several proposed microscopic models for the electron-phonon coupling, and a comparison is made with experimental data which demonstrates this effect. The coulomb interaction is expected to modify the effects of the electron-phonon coupling calculated above. We study this effect using a generalized Hubbard model within the Random Phase Approximation(RPA). This theory is then applied to the a_{g } derived modes of the doped fullerides. The experimentally observed resonances due to these modes are used to provide an estimate for the bare electron-phonon coupling strength and the
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.
Solvent effects and vibrational dependence in electrochromic spectra of carotenoids
NASA Astrophysics Data System (ADS)
Krawczyk, StanisAw; Daniluk, Andrzej
1995-04-01
Electrochromic (Stark effect) spectra of three carotenoids, β-carotene, lutein and violaxanthin, were obtained in glassy matrices at low temperature. When analyzed in the framework of the theory of electrochromism they were found to contain a remarkable contribution from the second derivative of the absorption spectrum, equivalent to a substantial change in dipole moment (3-5 D) on electronic excitation, in addition to the usual polarizability term. These dipole moments only weakly depend on solvent polarity; this puts in doubt the induced dipole model. In the case of violaxanthin, a variability of the electro-optical parameters along the electrochromic spectrum was found, which is related to the type of vibration involved in the electronic transition. An analogous effect was also noted for tetradecaheptaene chromophore in amphotericin B. These observations strongly indicate an essential role of vibronic coupling in determining the electro-optical parameters of carotenoids.
NASA Astrophysics Data System (ADS)
Caylak, C.; Kocaslan, A.; Gorgulu, K.; Buyuksarac, A.; Arpaz, E.
2014-05-01
Vibration parameters like frequency, acceleration and particle velocity play an active role in the relationship of ground vibration-structural hazard. These parameters change depending on blasting energy and the properties of rock environment. Therefore, in the first step, rock mass properties and possible directional variation were investigated by using different geophysical methods (electrical resistivity, seismic refraction and multi-channel analysis of surface wave) and current sounding information. Each method offers different sensitivities and resolutions depending on the physical characteristics of different materials. Evaluating these as a whole increased the solubility of the research. According to seismic S- and P-wave velocities, electrical resistivity and sounding information, the study area consists of consecutive sequences of alluvium, clay limestone, tuff and limestone units. And these units show variations from place to place in the study area. In the second stage, evaluations were made according to the structural hazard standards used widely in the literature and components of velocity, acceleration and frequency obtained from blasting vibration seismograph and accelerometers. As a result, it is seen that ground vibrations show different spreading properties in different directions and different hazard risks depending on the geological structure of the region.
Dimitrievska, Mirjana; White, James L.; Zhou, Wei; Stavila, Vitalie; Klebanoff, Leonard E.; Udovic, Terrence J.
2016-08-19
We investigated the structure-dependent vibrational properties of different Mg(BH_{4})_{2} polymorphs (α, β, γ, and δ phases) with a combination of neutron vibrational spectroscopy (NVS) measurements and density functional theory (DFT) calculations, with emphasis placed on the effects of the local structure and orientation of the BH_{4}^{-} anions. DFT simulations closely match the neutron vibrational spectra. The main bands in the low-energy region (20–80 meV) are associated with the BH4^{-} librational modes. The features in the intermediate energy region (80–120 meV) are attributed to overtones and combination bands arising from the lower-energy modes. The features in the high-energy region (120–200 meV) correspond to the BH_{4}^{-} symmetric and asymmetric bending vibrations, of which four peaks located at 140, 142, 160, and 172 meV are especially intense. There are noticeable intensity distribution variations in the vibrational bands for different polymorphs. We can explain these differences using the spatial distribution of BH_{4}^{-} anions within various structures. An example of the possible identification of products after the hydrogenation of MgB_{2}, using NVS measurements, is presented. Our results provide fundamental insights of benefit to researchers currently studying these promising hydrogen-storage materials.
Dimitrievska, Mirjana; White, James L.; Zhou, Wei; Stavila, Vitalie; Klebanoff, Leonard E.; Udovic, Terrence J.
2016-01-01
The structure-dependent vibrational properties of different Mg(BH4)2 polymorphs (..alpha.., ..beta.., ..gamma.., and ..delta.. phases) were investigated with a combination of neutron vibrational spectroscopy (NVS) measurements and density functional theory (DFT) calculations, with emphasis placed on the effects of the local structure and orientation of the BH4- anions. DFT simulations closely match the neutron vibrational spectra. The main bands in the low-energy region (20-80 meV) are associated with the BH4- librational modes. The features in the intermediate energy region (80-120 meV) are attributed to overtones and combination bands arising from the lower-energy modes. The features in the high-energy region (120-200 meV) correspond to the BH4- symmetric and asymmetric bending vibrations, of which four peaks located at 140, 142, 160, and 172 meV are especially intense. There are noticeable intensity distribution variations in the vibrational bands for different polymorphs. This is explained by the differences in the spatial distribution of BH4- anions within various structures. An example of the possible identification of products after the hydrogenation of MgB2, using NVS measurements, is presented. These results provide fundamental insights of benefit to researchers currently studying these promising hydrogen-storage materials.
Dimitrievska, Mirjana; White, James L.; Zhou, Wei; Stavila, Vitalie; Klebanoff, Leonard E.; Udovic, Terrence J.
2016-08-19
We investigated the structure-dependent vibrational properties of different Mg(BH_{4})_{2} polymorphs (α, β, γ, and δ phases) with a combination of neutron vibrational spectroscopy (NVS) measurements and density functional theory (DFT) calculations, with emphasis placed on the effects of the local structure and orientation of the BH_{4}^{-} anions. DFT simulations closely match the neutron vibrational spectra. The main bands in the low-energy region (20–80 meV) are associated with the BH4^{-} librational modes. The features in the intermediate energy region (80–120 meV) are attributed to overtones and combination bands arising from the lower-energy modes. The features in the high-energy region (120–200 meV) correspond to the BH_{4}^{-} symmetric and asymmetric bending vibrations, of which four peaks located at 140, 142, 160, and 172 meV are especially intense. There are noticeable intensity distribution variations in the vibrational bands for different polymorphs. We can explain these differences using the spatial distribution of BH_{4}^{-} anions within various structures. An example of the possible identification of products after the hydrogenation of MgB_{2}, using NVS measurements, is presented. Our results provide fundamental insights of benefit to researchers currently studying these promising hydrogen-storage materials.
Dimitrievska, Mirjana; White, James L.; Zhou, Wei; ...
2016-08-19
We investigated the structure-dependent vibrational properties of different Mg(BH4)2 polymorphs (α, β, γ, and δ phases) with a combination of neutron vibrational spectroscopy (NVS) measurements and density functional theory (DFT) calculations, with emphasis placed on the effects of the local structure and orientation of the BH4- anions. DFT simulations closely match the neutron vibrational spectra. The main bands in the low-energy region (20–80 meV) are associated with the BH4- librational modes. The features in the intermediate energy region (80–120 meV) are attributed to overtones and combination bands arising from the lower-energy modes. The features in the high-energy region (120–200 meV)more » correspond to the BH4- symmetric and asymmetric bending vibrations, of which four peaks located at 140, 142, 160, and 172 meV are especially intense. There are noticeable intensity distribution variations in the vibrational bands for different polymorphs. We can explain these differences using the spatial distribution of BH4- anions within various structures. An example of the possible identification of products after the hydrogenation of MgB2, using NVS measurements, is presented. Our results provide fundamental insights of benefit to researchers currently studying these promising hydrogen-storage materials.« less
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.
Electronic and vibrational properties of lithium doped graphene
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.
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.
Vibrational and electronic properties of painting lakes
NASA Astrophysics Data System (ADS)
Clementi, C.; Doherty, B.; Gentili, P. L.; Miliani, C.; Romani, A.; Brunetti, B. G.; Sgamellotti, A.
2008-07-01
Naturally occurring dyes have been used to produce painting pigments, called lakes, by precipitation or adsorption of an organic dyestuff onto an insoluble inorganic substrate. Most natural dyes link to metal cations, by means of coordination bonds. The stable complexes formed precipitate together with solid amorphous hydrous aluminum oxide in alkaline solutions, yielding a hybrid material called a lake. Conventional chromatographic methods for lake analysis require dye extraction from the substrate; as a consequence, they do not provide any information about the organo-metallic complexes. In this work a comprehensive investigation based on X-ray fluorescence, Fourier transform infrared and UV-visible absorption and emission spectroscopies was carried out on 13 organic pigments derived from eight different natural sources. Three different kinds of substrate containing aluminum hydroxide were distinguished dependent on different preparation procedures. Information concerning the recipe and the dye composition was obtained by UV-visible spectroscopies. Dyes from different sources (animal or vegetal) could be distinguished. This study shows that the combined use of different spectroscopic techniques provides complementary information to high-performance liquid chromatography and therefore can be proposed for a molecular non-invasive investigation of these materials on works of art.
Najmaei, Sina; Ajayan, Pulickel M; Lou, J
2013-10-21
Raman spectroscopy is utilized to quantify the temperature dependency of the vibrational modes in molybdenum disulfide (MoS2) atomic layers. These analyses are essential for understanding the structural properties and phononic behaviors of this two-dimensional (2D) material. We quantitatively analyze the temperature dependent shifts of the Raman peak positions in the temperature range from 300 to 550 K, and find that both planar and out-of-plane characteristic modes are highly sensitive to temperature variations. This temperature dependency is linear and can be fully explained by the first-order temperature coefficient. Using a semi-quantitative model, we evaluate the contributions of the material's thermal expansion and intrinsic temperature effects to this dependency. We reveal that the dominating source of shift in the peak position of planar mode E2g(1) for samples of all thicknesses investigated is the four-phonon process. In addition to the four-phonon process, thermal expansion plays a significant role in the temperature dependency of the out-of-plane mode, A1g. The thickness dependency of the temperature coefficient for MoS2 and a drastic change in behaviors of samples from bi- to single-layered are also demonstrated. We further explore the role of defects in the thermal properties of MoS2 by examining the temperature dependency of Raman modes in CVD-grown samples.
Optical Properties of a Vibrationally Modulated Solid State Mott Insulator
Kaiser, S.; Clark, S. R.; Nicoletti, D.; Cotugno, G.; Tobey, R. I.; Dean, N.; Lupi, S.; Okamoto, H.; Hasegawa, T.; Jaksch, D.; Cavalleri, A.
2014-01-01
Optical pulses at THz and mid-infrared frequencies tuned to specific vibrational resonances modulate the lattice along chosen normal mode coordinates. In this way, solids can be switched between competing electronic phases and new states are created. Here, we use vibrational modulation to make electronic interactions (Hubbard-U) in Mott-insulator time dependent. Mid-infrared optical pulses excite localized molecular vibrations in ET-F2TCNQ, a prototypical one-dimensional Mott-insulator. A broadband ultrafast probe interrogates the resulting optical spectrum between THz and visible frequencies. A red-shifted charge-transfer resonance is observed, consistent with a time-averaged reduction of the electronic correlation strength U. Secondly, a sideband manifold inside of the Mott-gap appears, resulting from a periodically modulated U. The response is compared to computations based on a quantum-modulated dynamic Hubbard model. Heuristic fitting suggests asymmetric holon-doublon coupling to the molecules and that electron double-occupancies strongly squeeze the vibrational mode. PMID:24448171
NASA Astrophysics Data System (ADS)
Qing Wang, Yan; Zu, Jean W.
2017-10-01
This work investigates the porosity-dependent nonlinear forced vibrations of functionally graded piezoelectric material (FGPM) plates by using both analytical and numerical methods. The FGPM plates contain porosities owing to the technical issues during the preparation of FGPMs. Two types of porosity distribution, namely, even and uneven distribution, are considered. A modified power law model is adopted to describe the material properties of the porous FGPM plates. Using D’Alembert’s principle, the out-of-plane equation of motion is derived by taking into account the Kármán nonlinear geometrical relations. After that, the Galerkin method is used to discretize the equation of motion, resulting in a set of ordinary differential equations with respect to time. These ordinary differential equations are solved analytically by employing the harmonic balance method. The approximate analytical results are verified by using the adaptive step-size fourth-order Runge–Kutta method. By means of the perturbation technique, the stability of approximate analytical solutions is examined. An interesting nonlinear broadband vibration phenomenon is detected in the FGPM plates with porosities. Nonlinear frequency-response characteristics of the present smart structures are investigated for various system parameters including the porosity type, the porosity volume fraction, the electric potential, the external excitation, the damping and the constituent volume fraction. It is found that these parameters have significant effects on the nonlinear vibration characteristics of porous FGPM plates.
Electronic and vibrational properties of γ-AlH3
NASA Astrophysics Data System (ADS)
Wang, Yan; Yan, Jia-An; Chou, M. Y.
2008-01-01
Aluminum hydride (alane) AlH3 is an important material in hydrogen storage applications. It is known that AlH3 exists in multiply forms of polymorphs, where α-AlH3 is found to be the most stable with a hexagonal structure. Recent experimental studies on γ-AlH3 reported an orthorhombic structure with a unique double-bridge bond between certain Al and H atoms. This was not found in α-AlH3 or other polymorphs. Using density functional theory, we have investigated the energetics, and the structural, electronic, and phonon vibrational properties for the newly reported γ-AlH3 structure. The current calculation concludes that γ-AlH3 is less stable than α-AlH3 by 1.2KJ/mol , with the zero-point energy included. Interesting binding features associated with the unique geometry of γ-AlH3 are discussed from the calculated electronic properties and phonon vibrational modes. The binding of H-s with higher energy Al-p,d orbitals is enhanced within the double-bridge arrangement, giving rise to a higher electronic energy for the system. Distinguishable new features in the vibrational spectrum of γ-AlH3 were attributed to the double-bridge and hexagonal-ring structures.
Strain control of vibrational properties of few layer phosphorene
NASA Astrophysics Data System (ADS)
Tokár, K.; Derian, R.; Brndiar, J.; Štich, I.
2016-11-01
Using density functional theory techniques, we study lattice vibrational Raman and infrared modes in strained few-layer phosphorene. We find very significant frequency shifts, up to ≈ 100 cm-1 in the applied strain range of ±6%, of the Raman activities in both high- and low-frequency region and infrared activities in the low-frequency region. The type of applied strain, that is, armchair and zigzag, selectively affects specific vibrational modes. Combined with high spatial-resolution Raman/infrared scattering experiments, our calculated results can aid understanding of the complicated inhomogeneous strain distributions in few-layer phosphorene or manufacturing of materials with desired electronic properties via strain or layer engineering.
Synthesis, characterization and vibrational properties of p-fluorosulfinylaniline.
Páez Jerez, Ana L; Flores Antognini, Andrea; Cutin, Edgardo H; Robles, Norma L
2015-02-25
The reaction of p-fluoroaniline and SOCl2 rendered p-fluorosulfinylaniline in good yield. The obtained dark yellowish liquid compound was characterized by NMR, UV-visible, FT-IR and Raman spectroscopies. The observed features were consistent with the existence of only one conformer, belonging to the CS symmetry group. A tentative assignment of the vibrational modes was performed on the basis of experimental spectra and quantum chemical calculations at different levels of theory (B3LYP and MP2 with 6-31+G(d), 6-311+G(d) and 6-311+G(df) basis sets). The conformational and vibrational properties of p-fluorosulfinylaniline were in good agreement with experimental data reported for other substituted sulfinylanilines and p-halogenanilines.
Amide I vibrational circular dichroism of dipeptide: Conformation dependence and fragment analysis
NASA Astrophysics Data System (ADS)
Choi, Jun-Ho; Cho, Minhaeng
2004-03-01
The amide I vibrational circular dichroic response of alanine dipeptide analog (ADA) was theoretically investigated and the density functional theory calculation and fragment analysis results are presented. A variety of vibrational spectroscopic properties, local and normal mode frequencies, coupling constant, dipole, and rotational strengths, are calculated by varying two dihedral angles determining the three-dimensional ADA conformation. Considering two monopeptide fragments separately, we show that the amide I vibrational circular dichroism of the ADA can be quantitatively predicted. For several representative conformations of the model ADA, vibrational circular dichroism spectra are calculated by using both the density functional theory calculation and fragment analysis methods.
Evaluation of hand-arm and whole-body vibrations in construction and property management.
Coggins, Marie A; Van Lente, Eric; McCallig, Margaret; Paddan, Gurmail; Moore, Ken
2010-11-01
To identify and measure the magnitude of hand-arm vibration (HAV) and whole-body vibration (WBV) sources (tools, vehicles etc.) in use within a previously unexamined sector: a construction and property management company. To evaluate the effect of factors such as age of tool, materials being worked on, number and location of tool handles, tool weight, and manufacturer brand on HAV magnitude and the effect of factors such as manufacturer machine brand, terrain, and work task on WBV magnitude. This study was carried out in a construction and property management company, employees (n = 469) working in the engineering services and maintenance departments who use vibrating equipment as part of their work were invited to participate. Two hundred and eighty-nine employees working as general operatives, excavator drivers, stone masons, carpenters, labourers, fitters, welders, and gardeners agreed to participate. A total of 20 types of hand tool (n = 264) and 11 types of vehicle (n = 158) in use within the company were selected for inclusion in the study. Five pieces of equipment had never previously been measured. Vibration measurements were carried out in accordance with ISO 5349-1 (Mechanical vibration-measurement and assessment of human exposure to hand transmitted vibration-Part 1: general guidance. 2001) (HAV) and ISO 2631-1 (Mechanical vibration and shock: evaluation of human exposure to WBV in the working environment. Part 1-general requirements. 1997) (WBV). Vibration measurements were made while workers were operating the equipment as part of their normal work activities. A wide range of vibration emission values were recorded for most tool types, e.g. orbital sanders (1.39-10.90 m s⁻²) and angle grinders (0.28-12.25 m s⁻²), and vehicle, e.g. forklifts (0.41-1.00 m s⁻²) and tractors (0.04-0.42 m s⁻²). Vibration magnitudes were largely consistent with those found in previous studies. The highest HAV magnitude was measured on a demolition hammer (13.3 m
Vibrations-determined properties of green fluorescent protein.
Krasnenko, Veera; Tkaczyk, Alan H; Tkaczyk, Eric R; Farkas, Odön; Mauring, Koit
2005-06-15
The physicochemical characteristics of the green fluorescent protein (GFP), including the thermodynamic properties (entropy, enthalpy, Gibbs' free energy, heat capacity), normal mode vibrations, and atomic fluctuations, were investigated. The Gaussian 03 computational chemistry program was employed for normal mode analysis using the AMBER force field. The thermodynamic parameters and atomic fluctuations were then calculated from the vibrational eigenvalues (frequencies) and eigenvectors. The regions of highest rigidity were shown to be the beta-sheet barrel with the central alpha-helix, which bears the chromophore. The most flexible parts of the GFP molecule were the outlying loops that cover the top and bottom of the beta-barrel. This way, the balance between rigidity and flexibility is maintained, which is the optimal relationship for protein stability in terms of Gibbs' free energy. This dual-schemed structure satisfies the requirements for GFP function. In this sense, the structure of GFP resembles a nanoscale drum: a stiff cylinder with flexible vibrating end(s). Copyright 2005 Wiley Periodicals, Inc.
Benchmark study of structural and vibrational properties of scandium clusters
NASA Astrophysics Data System (ADS)
Sajjad, Saira; Maria; Mahmood, Tariq; Ayub, Khurshid
2017-08-01
Geometries and most stable spin states of Sc2 and Sc3 are studied through coupled cluster CCSD(T) calculations. The CCSD(T) calculations at dunning series basis sets (aug-cc-pVDZ, aug-cc-pVTZ and aug-cc-pVQZ) have been performed in order to analyze the stable structure and spin state of the Sc2 and Sc3. Then, a series of diverse DFT methods at different basis sets (6-31G (d), LANL2DZ and LANL2MB) are assessed for structural and vibrational properties in order to propose low cost accurate alternative to CCSD(T). Among all the employed DFT methods, BPV86/LANL2MB delivered better results for structural and frequency analysis. On the basis of better agreement, BPV86/LANL2MB is taken for the structural and vibrational analysis of the higher cluster n = 4-14. The vibrational analysis for higher clusters of scandium is reported for the first time.
NASA Astrophysics Data System (ADS)
Larin, A. V.; Jousse, F.; Leherte, L.; Vercauteren, D. P.
1997-08-01
An iterative numerical procedure is proposed to evaluate the variation of the dependence versus the internuclear distance of several molecular properties (polarizabilities, multipole moments) of hydrogen adsorbed within zeolite A. Dealing with a method which includes only the vibrational perturbation, it is shown that the dependence on internuclear distance of the properties of H 2 does not change upon adsorption in NaA as compared to the gas.
Sonic vibrational analysis provides continuous measurement of arterial properties.
Rodriguez, R M; Sher, M H; Beringer, K A; Caro, R G; Pearl, R G
2000-01-01
We describe a new technology for measuring artery mechanical properties, called Sonic Vibrational Analysis (SVA). We utilize SVA to study the changes in radial artery smooth muscle tone caused by intravenous infusion of vasoactive agents. Six healthy volunteers were monitored with a radial intra-arterial catheter and an SVA sensor during progressively increasing doses of nitroglycerin (NTG), phenylephrine, sodium nitroprusside (SNP), dobutamine, and nicardipine. In SVA, the propagation velocity of an audio-frequency vibration is measured over a short segment of the radial artery. The measurement has sufficient temporal resolution to track the continuous changes in arterial properties that occur due to the natural blood pressure pulse. Coupled with the measurement of radial blood pressure, SVA allowed determination of the physiological/mechanical state of the artery within a single cardiac cycle. NTG, SNP, and phenylephrine caused significant changes in both blood pressure and the physiological state of the radial artery. Nicardipine and dobutamine altered blood pressure without change in the state of the radial artery. The current results are consistent with previous studies of the effects of vasoactive agents on the radial artery. SVA is non-invasive, continuous, localized to a well-defined section of artery, and suitable for the collection of large volumes of time-resolved data in a laboratory or clinical setting.
Vibrational and thermophysical properties of PETN from first principles
NASA Astrophysics Data System (ADS)
Gonzalez, Joseph M.; Landerville, Aaron C.; Oleynik, Ivan I.
2017-01-01
Thermophysical properties are urgently sought as input for meso- and continuum-scale modeling of energetic materials (EMs). However, experimental data are often limited as they cover a narrow region of specific pressures and temperatures. Such modeling of EMs can be greatly improved by inclusion of thermophysical properties over a wide range of pressures and temperatures, provided such data could be reliably obtained from theory. We demonstrate such a capability by calculating the PVT equation of state, heat capacities, and coefficients of thermal expansion for pentaerythritol tetranitrate (PETN) using first-principles density functional theory, which includes proper description of van der Waals interactions, zero-point energy and thermal contributions to free energy calculated using the quasi-harmonic approximation. Further, we investigate the evolution of the vibration spectrum of PETN as a function of pressure.
Vibrational and Thermophysical Properties of PETN from First Principles
NASA Astrophysics Data System (ADS)
Gonzalez, Joseph; Landerville, Aaron; Oleynik, Ivan
2015-06-01
Thermophysical properties are urgently sought as input for meso- and continuum-scale modeling of energetic materials (EMs). However, empirical data in this regard are often limited to specific pressures and temperatures. Such modeling of EMs can be greatly improved by inclusion of thermophysical properties over a wide range of pressures and temperatures, provided such data could be reliably obtained from theory. We demonstrate such a capability by calculating the equation of state, heat capacities, coefficients of thermal expansion, and Gruneissen parameters for pentaerythritol tetranitrate (PETN) using first-principles density functional theory, which includes proper description of van der Waals interactions and zero-point and thermal free energy contributions to pressure, the latter being calculated using the quasi-harmonic approximation. Further, we investigate the evolution of the vibration spectrum of PETN as a function of pressure.
Vibrational and electronic properties of 4‧-halomethyl-2-biphenylcarbonitrile compounds
NASA Astrophysics Data System (ADS)
Shankar Rao, Y. B.; Veeraiah, V.; Sundius, Tom; Chaitanya, Kadali
2017-09-01
In this paper we studied the structural, vibrational and electronic properties of the 4‧-bromomethyl-2-biphenylcarbonitrile (BMBP) 4‧-chloromethyl-2-biphenylcarbonitrile (CMBP) and 4‧-fluoromethyl-2-biphenylcarbonitrile (FMBP) compounds using experimental and theoretical methods. The FT-IR and FT-Raman spectra of BMBP in solid phase were recorded in the region 4000-400 cm-1 and 4000-50 cm-1, respectively. The UV absorption spectrum of BMBP was recorded in dichloromethane and methanol solvents in the range 180-400 nm. The theoretical spectral properties of title compounds were simulated using density functional theory (DFT) and time dependent DFT methods. Scaling of the vibrational frequencies was carried out with the MOLVIB program using multiple scaling factors and assignment to each vibrational frequency was consigned on the basis of potential energy distribution (PED). The electronic spectrum of BMBP in two different solvents (methanol and dichloromethane), calculated at the CAM-B3LYP/6-31G(d,p) level compares well with the experimental data and validates the current method for predicting the absorption spectrum of CMBP and FMBP. Furthermore, the electronic, nonlinear optical and thermodynamics properties of the three compounds were discussed in detailed.
Vibration properties of mirror foils for hard x-ray telescope onboard satellite
NASA Astrophysics Data System (ADS)
Yoshimura, Takahiro; Kosaka, Tatsuro; Awaki, Hisamitsu; Ogi, Keiji; Ishida, Manabu; Maeda, Yoshitomo; Furuzawa, Akihiro; Miyazawa, Takuya; Yamane, Nobuyuki; Kato, Hiroyoshi; Kunieda, Hideyo
2012-09-01
ASTRO-H is a next version of Japanese X=ray astronomy satellite for lunch in 2014. The hard X-rray telescope (HXT) on board the satellite has a cylindrical mirror housing which contains reflection circular mirror foils. In the present paper, vibration properties of the mirror foils installed in the HXT on-board a satellite were investigated. Vibration tests and FEM analysis of mirror foils installed in the part model of HXT were conducted. From the experimental results, it appeared that the mirror had resonant frequenxcies at 64, 73 and 118Hz. The modal shapes of 64 and 73Hz peaks shhoed that the maximum amplitude appeared at edges of the foil. On the other hand, vibration amplitude became maximum at the center in the modal shape of 118 Hz peak. In addition, it appeared that the first peak of the edge mode decreased with increasing acceleration while the second peak had weak dependency on acceleration. These vibration behaviours are thought to be governed degree of constraint of the connections between the foil and alignment bars.
Sound power radiation from a vibrating structure in terms of structure-dependent radiation modes
NASA Astrophysics Data System (ADS)
Ji, Lin; Bolton, J. Stuart
2015-01-01
As a good supplement of conventional acoustic radiation modes (a-modes), a set of so-called "structure-dependent radiation modes" (s-modes) is introduced to describe the sound power radiation from a vibrating structure. Differing from a-modes, s-modes are determined by not only the acoustic resistance matrix of the structure but also the frequency-independent normal modes of the structure. Such a new definition has the following main advantages over the conventional one: (1) it can reflect directly the influences of dynamic properties (e.g., boundary conditions) of the structures on its sound power radiation; (2) the number of s-modes generated is generally less than that of a-modes since the former depends on the number of structural modes involved in the vibration while the latter depends on the number of segmented elemental radiators of the structure, and consequently, the demand for large data storage can be greatly alleviated, especially for large structures and/or higher frequency vibrations; (3) the set of s-modes possesses a better convergence than that of a-modes because the higher ordered s-modes can decay more rapidly than the same ordered a-modes. Two baffled, finite, models, i.e., a simple beam and a thin plate, are employed to investigate numerically the acoustic properties of s-modes, and then compared with those of a-modes. It has been shown that the two sets of radiation modes share a very similar frequency-dependent behavior in that the radiation efficiency falls off very rapidly with increasing mode order at low frequency range (typically with kl<1). Meanwhile, the number of s-modes required to describe the total sound power radiation is found to be the same as that of a-modes. Consequently, an appropriate truncation of a-modes can be achieved by using the number of vibrational modes involved. Nevertheless, the odd-ordered (even-ordered) s-modes are found only associated with the odd-numbered (even-ordered) structural modes. In case of only few
KRAJNAK, Kristine; RILEY, Danny A.; WU, John; MCDOWELL, Thomas; WELCOME, Daniel E.; XU, Xueyan S.; DONG, Ren G.
2015-01-01
Occupational exposure to vibration through the use of power- and pneumatic hand-tools results in cold-induced vasospasms, finger blanching, and alterations in sensorineural function. Collectively, these symptoms are referred to as hand-arm vibration syndrome (HAVS). Currently the International Standards Organization (ISO) standard ISO 5349-1 contains a frequency-weighting curve to help workers and employers predict the risk of developing HAVS with exposure to vibration of different frequencies. However, recent epidemiological and experimental evidence suggests that this curve under-represents the risk of injuries to the hands and fingers induced by exposure to vibration at higher frequencies (>100 Hz). To improve the curve, better exposure-response data need to be collected. The goal of this review is to summarize the results of animal and computational modeling studies that have examined the frequency-dependent effects of vibration, and discuss where additional research would be beneficial to fill these research gaps. PMID:23060248
Characterization of Frequency-Dependent Responses of the Vascular System to Repetitive Vibration
Krajnak, Kristine; Miller, G. Roger; Waugh, Stacey; Johnson, Claud; Kashon, Michael L.
2015-01-01
Objective Occupational exposure to hand-transmitted vibration can result in damage to nerves and sensory loss. The goal of this study was to assess the frequency-dependent effects of repeated bouts of vibration on sensory nerve function and associated changes in nerves. Methods The tails of rats were exposed to vibration at 62.5, 125, or 250 Hz (constant acceleration of 49m/s2) for 10 days. The effects on sensory nerve function, nerve morphology, and transcript expression in ventral tail nerves were measured. Results Vibration at all frequencies had effects on nerve function and physiology. However, the effects tended to be more prominent with exposure at 250 Hz. Conclusion Exposure to vibration has detrimental effects on sensory nerve function and physiology. However, many of these changes are more prominent at 250-Hz exposure than at lower frequencies. PMID:22785326
NASA Astrophysics Data System (ADS)
Landerville, Aaron C.; Oleynik, Ivan I.
2017-01-01
Dispersion Corrected Density Functional Theory (DFT+vdW) calculations are performed to predict vibrational and thermal properties of the bulk energetic materials (EMs) β-octahydrocyclotetramethylene-tetranitramine (β-HMX) and triaminotrinitrobenzene (TATB). DFT+vdW calculations of pressure-dependent crystal structure and the hydrostatic equation of state are followed by frozen-phonon calculations of their respective vibration spectra at each pressure. These are then used under the quasi-harmonic approximation to obtain zero-point and thermal free energy contributions to the pressure, resulting in pressure-volume-temperature (PVT) EOS for each material that are in excellent agreement with experiment. Heat capacities, and coefficients of thermal expansion as functions of temperature are also calculated and compared with experiment.
NASA Astrophysics Data System (ADS)
Nagabalasubramanian, P. B.; Periandy, S.; Karabacak, Mehmet; Govindarajan, M.
2015-06-01
The solid phase FT-IR and FT-Raman spectra of 4-vinylcyclohexene (abbreviated as 4-VCH) have been recorded in the region 4000-100 cm-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.
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.
Hydrogrossular (Katoite): Vibrational, Crystal-Chemical and Thermodynamic Properties
NASA Astrophysics Data System (ADS)
Dachs, E.; Geiger, C. A.
2011-12-01
There is great current interest in understanding interactions between H2O and its components and various Earth materials. Here, questions such as the bulk water content of the mantle, and what phases can incorporate OH- and in what concentrations come immediately to mind. In this regard, the hydrogarnet substitution (i.e., O4H4↔SiO4) has received special attention, because it is a verified mechanism for allowing the incorporation of OH- in garnet and possibly in other silicates as well. At relatively low temperatures there is complete solid solution between Ca3Al2Si3O12 and Ca3Al2O12H12. The latter, pure OH-containing end-member is termed katoite/hydrogrossular. Its crystal structure has been investigated by various workers using X-ray and neutron diffraction, including at high pressures. Little is known about its vibrational properties and its thermodynamic behavior is not fully understood. Thus, we studied the low temperature IR spectra and measured the heat capacity of katoite in order to investigate its vibrational, crystal-chemical and thermophysical properties. Katoite was synthesized hydrothermally in Au capsules at 250 °C and 3 kb water pressure. X-ray powder measurements show that about 98-99% katoite was obtained. Powder IR spectra were recorded between 298 K and 10 K. The spectra are considerably different in the high wavenumber region, where O-H stretching modes occur. At room temperature the IR-active O-H band located around 3662 cm-1 is broad and it narrows and shifts to higher wavenumbers and also develops structure below about 80 K. Concomitantly, additional weak intensity O-H bands located around 3600 cm-1 begin to appear and they become sharper and increase in intensity with further decreases in temperature. The spectra indicate that the vibrational behavior of individual OH groups and their collective interactions measurably affect the lattice dynamic (i.e. thermodynamic) behavior. The low temperature heat capacity behavior was investigated
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.
Phase transformations and vibrational properties of coronene under pressure
NASA Astrophysics Data System (ADS)
Zhao, Xiao-Miao; Zhang, Jiang; Berlie, Adam; Qin, Zhen-Xing; Huang, Qiao-Wei; Jiang, Shan; Zhang, Jian-Bo; Tang, Ling-Yun; Liu, Jing; Zhang, Chao; Zhong, Guo-Hua; Lin, Hai-Qing; Chen, Xiao-Jia
2013-10-01
Both the vibrational and structural properties of coronene have been investigated upon compression up to 30.5 GPa at room temperature by a combination of Raman scattering and synchrotron x-ray diffraction measurements. The spectroscopic and crystallographic results demonstrate that two pressure-induced structural phase transitions take place at 1.5 GPa and 12.2 GPa where the high-pressure phases are identified as monoclinic and orthorhombic crystal structures with space groups of P2/m and Pmmm, respectively. A kink in the slope of the cell parameters as a function of pressure is associated with the disappearance of several internal Raman modes, which suggests the existence of structural distortions or reorganizations at approximately 6.0 GPa. Above 17.1 GPa, almost no evidence of crystallinity can be observed, indicating a possible transformation of coronene into an amorphous phase.
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.
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.
Temperature-dependent THz vibrational spectra of clenbuterol hydrochloride
NASA Astrophysics Data System (ADS)
Yang, YuPing; Lei, XiangYun; Yue, Ai; Zhang, Zhenwei
2013-04-01
Using the high-resolution Terahertz Time-domain spectroscopy (THz-TDS) and the standard sample pellet technique, the far-infrared vibrational spectra of clenbuterol hydrochloride (CH), a β 2-adrenergic agonist for decreasing fat deposition and enhancing protein accretion, were measured in temperature range of 77-295 K. Between 0.2 and 3.6 THz (6.6-120.0 cm-1), seven highly resolved spectral features, strong line-narrowing and a frequency blue-shift were observed with cooling. However, ractopamine hydrochloride, with some structural and pharmacological similarities to clenbuterol hydrochloride, showed no spectral features, indicating high sensitivity and strong specificity of THz-TDS. These results could be used for the rapid and nondestructive CH residual detection in food safety control.
NASA Astrophysics Data System (ADS)
Yu, Haitao; Guo, Xinmeng; Wang, Jiang; Deng, Bin; Wei, Xile
2015-10-01
The phenomenon of vibrational resonance is investigated in adaptive Newman-Watts small-world neuronal networks, where the strength of synaptic connections between neurons is modulated based on spike-timing-dependent plasticity. Numerical results demonstrate that there exists appropriate amplitude of high-frequency driving which is able to optimize the neural ensemble response to the weak low-frequency periodic signal. The effect of networked vibrational resonance can be significantly affected by spike-timing-dependent plasticity. It is shown that spike-timing-dependent plasticity with dominant depression can always improve the efficiency of vibrational resonance, and a small adjusting rate can promote the transmission of weak external signal in small-world neuronal networks. In addition, the network topology plays an important role in the vibrational resonance in spike-timing-dependent plasticity-induced neural systems, where the system response to the subthreshold signal is maximized by an optimal network structure. Furthermore, it is demonstrated that the introduction of inhibitory synapses can considerably weaken the phenomenon of vibrational resonance in the hybrid small-world neuronal networks with spike-timing-dependent plasticity.
Temperature Dependence of Vibrational Relaxation from the Upper Vibrational Levels of HF and DF.
1980-08-29
dependent quenching rate coefficients for relaxation of HF(v) and DF(v) by HF(v = 0) and DF(v = 0). The temperature dependence is predicted to be...halide molecules. This theoretical study is the first in which the temperature dependence of the V to R rate coefficients for HF(v sub 1) + HF(v sub 2
NASA Astrophysics Data System (ADS)
Cooley, Christopher G.
2017-09-01
This study investigates the vibration and dynamic response of a system of coupled electromagnetic vibration energy harvesting devices that each consist of a proof mass, elastic structure, electromagnetic generator, and energy harvesting circuit with inductance, resistance, and capacitance. The governing equations for the coupled electromechanical system are derived using Newtonian mechanics and Kirchhoff circuit laws for an arbitrary number of these subsystems. The equations are cast in matrix operator form to expose the device's vibration properties. The device's complex-valued eigenvalues and eigenvectors are related to physical characteristics of its vibration. Because the electrical circuit has dynamics, these devices have more natural frequencies than typical electromagnetic vibration energy harvesters that have purely resistive circuits. Closed-form expressions for the steady state dynamic response and average power harvested are derived for devices with a single subsystem. Example numerical results for single and double subsystem devices show that the natural frequencies and vibration modes obtained from the eigenvalue problem agree with the resonance locations and response amplitudes obtained independently from forced response calculations. This agreement demonstrates the usefulness of solving eigenvalue problems for these devices. The average power harvested by the device differs substantially at each resonance. Devices with multiple subsystems have multiple modes where large amounts of power are harvested.
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
The hydrogenation-dependent thermal expansion properties of hydrogenated graphene
NASA Astrophysics Data System (ADS)
He, Haiyan; Pan, Bicai
2014-02-01
Thermal expansion properties of hydrogenated graphene are investigated by performing the first-principles calculations. We find that both fully hydrogenated graphene (graphane) and half hydrogenated graphene (graphone) exhibit negative thermal expansion properties at low temperatures. Their thermal expansion behaviors display the hydrogenation-dependent features: hydrogenated graphene with boat-like structures possess better negative thermal expansion properties than those with chair-like structures. In particular, the graphane with boat-like structure shows giant negative thermal expansion, with thermal expansion coefficient of about -4.1 × 10-5 K-1. Such different thermal behaviors are ascribed to different vibrational features, and the typical modes contributing to the negative thermal properties of the systems are addressed. Our results will be of importance for both fundamental understanding and the application of this family in nanodevices in the future.
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.
Polyyne electronic and vibrational properties under environmental interactions
NASA Astrophysics Data System (ADS)
Wanko, Marius; Cahangirov, Seymur; Shi, Lei; Rohringer, Philip; Lapin, Zachary J.; Novotny, Lukas; Ayala, Paola; Pichler, Thomas; Rubio, Angel
2016-11-01
Recently the novel system of linear carbon chains inside double-walled carbon nanotubes has extended the length of s p1 hybridized carbon chains from 44 to thousands of atoms [Shi et al., Nat. Mater. 15, 634 (2016), 10.1038/nmat4617]. The optoelectronic properties of these ultralong chains are poorly described by current theoretical models, which are based on short chain experimental data and assume a constant environment. As such, a physical understanding of the system in terms of charge transfer and van der Waals interactions is widely missing. We provide a reference for the intrinsic Raman frequency of polyynes in vacuo and explicitly describe the interactions between polyynes and carbon nanotubes. We find that van der Waals interactions strongly shift this frequency, which has been neither expected nor described for other intramolecular C-C stretching vibrations. As a consequence of charge transfer from the tube to the chain, the Raman response of long chains is qualitatively different from the known phonon dispersion of polymers close to the Γ point. Based on these findings we show how to correctly interpret the Raman data, considering the nanotube's properties. This is essential for its use as an analytical tool to optimize the growth process for future applications.
Vibrational properties of water molecules adsorbed in different zeolitic frameworks
NASA Astrophysics Data System (ADS)
Crupi, V.; Longo, F.; Majolino, D.; Venuti, V.
2006-04-01
The perturbation of water 'sorbed' in samples of zeolites of different structural type, genesis, and cation composition (K-, Na-, Mg- and Ca-rich zeolites), namely the CHA framework of a synthetic K-chabazite, the LTA framework of synthetic Na-A and Mg50-A zeolites, and the NAT framework of a natural scolecite, has been studied by FTIR-ATR spectroscopy, in the -10 to +80 °C temperature range. The aim was to show how differences in the chemical composition and/or in the topology of the zeolite framework and, in particular, the possibility for the guest water molecules to develop guest-guest and/or host-guest interactions, lead to substantial differences in their vibrational dynamical properties. The spectra, collected in the O-H stretching and H2O bending mode regions, are complex, with multiple bands being observed. As far as water in the CHA and LTA frameworks is concerned, whose behaviour is governed by the balance of water-water, water-framework and water-extra-framework cations interactions, the assignment of the resolved components of the O-H stretching band has been discussed by fitting the band shapes into individual components attributed to H2O molecules engaged in different degrees of hydrogen bonding. A detailed quantitative picture of the connectivity pattern of water, as a function of temperature and according to the chemical and topological properties of the environment, is furnished. The H2O bending vibrational bands give additional information that perfectly agrees with the results obtained from the analysis of the O-H stretching spectral region. In the case of scolecite, a small-pored zeolite where water-water interactions are eliminated, the increased complexity observed in the infrared spectra in the O-H stretching and H2O bending regions was explained as due to the hydrogen bonding between the water molecules and the network, and also with the extra-framework cation. Furthermore, these observations have been correlated with the different
The vibrational dependence of dissociative recombination: Rate constants for N{sub 2}{sup +}
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.
Keller, Benjamin V.; Davis, Matthew L.; Thompson, William R.; Dahners, Laurence E.; Weinhold, Paul S.
2014-01-01
Whole Body Vibration (WBV) is becoming increasingly popular for helping to maintain bone mass and strengthening muscle. Vibration regimens optimized for bone maintenance often operate at hypogravity levels (<1 G) and regimens for muscle strengthening often employ hypergravity (>1 G) vibrations. The effect of vibratory loads on tendon and ligament properties is unclear though excessive vibrations may be injurious. Our objective was to evaluate how tendon gene expression and the mechanical/histological properties of tendon and ligament were affected in response to WBV in the following groups: no vibration, low vibration (0.3 G peak-to-peak), and high vibration (2 G peak-to-peak). Rats were vibrated for 20 min a day, 5 days a week, for 5 weeks. Upon sacrifice, the medial collateral ligament (MCL), patellar tendon (PT), and the Achilles Tendon (AT) were isolated with insertion sites intact. All tissues were tensile tested to determine structural and material properties or used for histology. Patellar tendon was also subjected to quantitative RT-PCR to evaluate expression of anabolic and catabolic genes. No differences in biomechanical data between the control and the low vibration groups were found. There was evidence of significant weakness in the MCL with high vibration, but no significant effect on the PT or AT. Histology of the MCL and PT showed a hypercellular tissue response and some fiber disorganization with high vibration. High vibration caused an increase in collagen expression and a trend for an increase in IGF-1 expression suggesting a potential anabolic response to prevent tendon overuse injury. PMID:23623311
Keller, Benjamin V; Davis, Matthew L; Thompson, William R; Dahners, Laurence E; Weinhold, Paul S
2013-05-31
Whole Body Vibration (WBV) is becoming increasingly popular for helping to maintain bone mass and strengthening muscle. Vibration regimens optimized for bone maintenance often operate at hypogravity levels (<1G) and regimens for muscle strengthening often employ hypergravity (>1G) vibrations. The effect of vibratory loads on tendon and ligament properties is unclear though excessive vibrations may be injurious. Our objective was to evaluate how tendon gene expression and the mechanical/histological properties of tendon and ligament were affected in response to WBV in the following groups: no vibration, low vibration (0.3G peak-to-peak), and high vibration (2G peak-to-peak). Rats were vibrated for 20 min a day, 5 days a week, for 5 weeks. Upon sacrifice, the medial collateral ligament (MCL), patellar tendon (PT), and the Achilles Tendon (AT) were isolated with insertion sites intact. All tissues were tensile tested to determine structural and material properties or used for histology. Patellar tendon was also subjected to quantitative RT-PCR to evaluate expression of anabolic and catabolic genes. No differences in biomechanical data between the control and the low vibration groups were found. There was evidence of significant weakness in the MCL with high vibration, but no significant effect on the PT or AT. Histology of the MCL and PT showed a hypercellular tissue response and some fiber disorganization with high vibration. High vibration caused an increase in collagen expression and a trend for an increase in IGF-1 expression suggesting a potential anabolic response to prevent tendon overuse injury.
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.
The vibrational properties of Chinese fir wood during moisture sorption process
Jiali Jiang; Jianxiong Lu; Zhiyong Cai
2012-01-01
The vibrational properties of Chinese fir (Cunninghamia lanceolata) wood were investigated in this study as a function of changes in moisture content (MC) and grain direction. The dynamic modulus of elasticity (DMOE) and logarithmic decrement σ were examined using a cantilever beam vibration testing apparatus. It was observed that DMOE and 6 of wood vaned...
Structural, vibrational and thermodynamic properties of Mg2 FeH6 complex hydride
NASA Astrophysics Data System (ADS)
Zhou, H. L.; Yu, Y.; Zhang, H. F.; Gao, T.
2011-02-01
Mg2FeH6, which has one of the highest hydrogen storage capacities among Mg based 3d-transitional metal hydrides, is considered as an attractive material for hydrogen storage. Within density-functional perturbation theory (DFPT), we have investigated the structural, vibrational and thermodynamic properties of Mg2FeH6. The band structure calculation shows that this compound is a semiconductor with a direct X-X energy gap of 1.96 eV. The calculated phonon frequencies for the Raman-active and the infrared-active modes are assigned. The phonon dispersion curves together with the corresponding phonon density of states and longitudinal-transverse optical (LO-TO) splitting are also calculated. Findings are also presented for the temperature-dependent behaviors of some thermodynamic properties such as free energy, internal energy, entropy and heat capacity within the quasi-harmonic approximation based on the calculated phonon density of states.
Electronic and Vibrational Properties of meso -Tetraphenylporphyrin on Silver Substrates
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.
UV resonance Raman investigation of the aqueous solvation dependence of primary amide vibrations.
Punihaole, David; Jakubek, Ryan S; Dahlburg, Elizabeth M; Hong, Zhenmin; Myshakina, Nataliya S; Geib, Steven; Asher, Sanford A
2015-03-12
We investigated the normal mode composition and the aqueous solvation dependence of the primary amide vibrations of propanamide. Infrared, normal Raman, and UV resonance Raman (UVRR) spectroscopy were applied in conjunction with density functional theory (DFT) to assign the vibrations of crystalline propanamide. We examined the aqueous solvation dependence of the primary amide UVRR bands by measuring spectra in different acetonitrile/water mixtures. As previously observed in the UVRR spectra of N-methylacetamide, all of the resonance enhanced primary amide bands, except for the Amide I (AmI), show increased UVRR cross sections as the solvent becomes water-rich. These spectral trends are rationalized by a model wherein the hydrogen bonding and the high dielectric constant of water stabilizes the ground state dipolar (-)O-C═NH2(+) resonance structure over the neutral O═C-NH2 resonance structure. Thus, vibrations with large C-N stretching show increased UVRR cross sections because the C-N displacement between the electronic ground and excited state increases along the C-N bond. In contrast, vibrations dominated by C═O stretching, such as the AmI, show a decreased displacement between the electronic ground and excited state, which result in a decreased UVRR cross section upon aqueous solvation. The UVRR primary amide vibrations can be used as sensitive spectroscopic markers to study the local dielectric constant and hydrogen bonding environments of the primary amide side chains of glutamine (Gln) and asparagine (Asn).
Vibrational properties of CO at the Pt(111)-solution interface: the anomalous Stark-tuning slope.
Stamenkovic, V; Chou, K C; Somorjai, G A; Ross, P N; Markovic, N M
2005-01-20
Vibrational properties of CO have been studied on Pt(111) in acid and alkaline electrolytes by synchronous measurements of CO oxidation current (0.5 mV/s) and IRAS spectra (one spectrum for every 1 mV). We found that in acid solutions the frequency-tuning rate (dnu(CO)/dE) as well as the potential-dependent bandwidth (dDeltanu1/2/dE) deviates from expected linear relationships. This unusual potential-dependent behavior is interpreted in terms of compression/dissipation of CO islands during the CO oxidation, engendered by competitive adsorption between inactive anions from a supporting electrolyte and the reactive OH species.
NASA Astrophysics Data System (ADS)
Tan, Qing-Hai; Zhang, Xin; Luo, Xiang-Dong; Zhang, Jun; Tan, Ping-Heng
2017-03-01
Two-dimensional transition metal dichalcogenides (TMDs) have attracted extensive attention due to their many novel properties. The atoms within each layer in two-dimensional TMDs are joined together by covalent bonds, while van der Waals interactions combine the layers together. This makes its lattice dynamics layer-number dependent. The evolutions of ultralow frequency (< 50 cm‑1) modes, such as shear and layer-breathing modes have been well-established. Here, we review the layer-number dependent high-frequency (> 50 cm‑1) vibration modes in few-layer TMDs and demonstrate how the interlayer coupling leads to the splitting of high-frequency vibration modes, known as Davydov splitting. Such Davydov splitting can be well described by a van der Waals model, which directly links the splitting with the interlayer coupling. Our review expands the understanding on the effect of interlayer coupling on the high-frequency vibration modes in TMDs and other two-dimensional materials. Project supported by the National Basic Research Program of China (No. 2016YFA0301200), the National Natural Science Foundation of China (Nos. 11225421, 11474277, 11434010, 61474067, 11604326, 11574305 and 51527901), and the National Young 1000 Talent Plan of China.
Vibrational Spectroscopy with Angle-Dependent EELS: Acetylene Chemisorption on Pd(111).
1981-12-28
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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
Lindsay, L.; Kuang, Y.
2017-03-13
Intrinsic thermal resistivity critically depends on features of phonon dispersions dictated by harmonic interatomic forces and masses. We present the effects of functional group mass variance on vibrational properties and thermal conductivity (κ ) of functionalized graphene from first principles calculations. We also use graphane, a buckled graphene backbone with covalently bonded Hydrogen atoms on both sides, as the base material and vary the mass of the Hydrogen atoms to simulate the effect of mass variance from other functional groups. We find non-monotonic behavior of κ with increasing mass of the functional group and an unusual cross-over from acoustic-dominated tomore » optic-dominated thermal transport behavior. We connect this cross-over to changes in the phonon dispersion with varying mass which suppress acoustic phonon velocities, but also give unusually high velocity optic modes. Further, we show that out-of-plane acoustic vibrations contribute significantly more to thermal transport than in-plane acoustic modes despite breaking of a reflection symmetry based scattering selection rule responsible for their large contributions in graphene. Our work demonstrates the potential for manipulation and engineering of thermal transport properties in two dimensional materials toward targeted applications.« less
NASA Astrophysics Data System (ADS)
Lindsay, L.; Kuang, Y.
2017-03-01
Intrinsic thermal resistivity critically depends on features of phonon dispersions dictated by harmonic interatomic forces and masses. Here we present the effects of functional group mass variance on vibrational properties and thermal conductivity (κ ) of functionalized graphene from first-principles calculations. We use graphane, a buckled graphene backbone with covalently bonded hydrogen atoms on both sides, as the base material and vary the mass of the hydrogen atoms to simulate the effect of mass variance from other functional groups. We find nonmonotonic behavior of κ with increasing mass of the functional group and an unusual crossover from acoustic-dominated to optic-dominated thermal transport behavior. We connect this crossover to changes in the phonon dispersion with varying mass which suppress acoustic phonon velocities, but also give unusually high velocity optic modes. Further, we show that out-of-plane acoustic vibrations contribute significantly more to thermal transport than in-plane acoustic modes despite breaking of a reflection-symmetry-based scattering selection rule responsible for their large contributions in graphene. This work demonstrates the potential for manipulation and engineering of thermal transport properties in two-dimensional materials toward targeted applications.
How Far Does a Receptor Influence Vibrational Properties of an Odorant?
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
Effect of vibration on microstructures and mechanical properties of 304 stainless steel GTA welds
NASA Astrophysics Data System (ADS)
Hsieh, Chih-Chun; Lai, Chien-Hong; Wu, Weite
2013-07-01
This study investigates the microstructures and mechanical properties of 304 stainless steel at various vibration frequencies during simultaneous vibration welding. The experimental results demonstrated that simultaneous vibration welding could accelerate the nucleation and grain refinement of the microstructures. The effect of the grain refinement was more evident at the resonant frequency (375 Hz) and a minimum content of residual δ-ferrite (4.0%). The γ phase grew in the preferential orientation of the (111) direction with and without vibration. The full width at half maximum of the diffraction peak widened after the vibration, which was attributed to the grain refinement. The residual stress could be efficiently removed through simultaneous vibration welding when the amplitude of the vibration was increased. Furthermore, the lowest residual stress (139 MPa) was found when the vibration frequency was 375 Hz. The hardness and Young's modulus exhibited slight increases with low and medium frequencies. The hardness values were increased by 7.6% and Young's modulus was increased by 15% when the vibration frequency was resonant (375 Hz).
Optical and vibrational properties of single-wall carbon nanotubes
NASA Astrophysics Data System (ADS)
Kennedy, W. Joshua
This work is a study of the optical properties of single-wall carbon nanotubes (SWNTs) using continuous wave (CW) modulation spectroscopy and resonant Raman scattering. SWNTs comprise a nanoscale, quasi-1D system in which the electrons are strongly interacting, resulting in the photo-generation of excitons. Our optical studies have revealed the behavior of these excitons under a number of different perturbations to the system. We have used absorption, reflectance, electro-absorption (EA), photo-induced absorption (PA), charge-induced absorption (CIA), and resonant Raman scattering (RRS) on films of SWNTs. Our EA results provide strong evidence for the dominance of excitons in the optical absorption spectra of SWNT films. The absence of Franz-Keldysh oscillations and the presence of a derivative-like structure of the EA spectra indicate that the oscillator strength goes to the generation of excitons and not to interband electronic transitions. Furthermore, some of the photo-generated excitons are long-lived due to charge trapping in individual tubes within bundles, and this leads to a PA spectrum that is extraordinarily similar to the EA signal. When SWNTs are electrochemically doped we see that the exciton absorption is bleached due to k-space filling and screening of the excitons by the modified local dielectric, while there is very little shift in the exciton transition energies due to band-gap renormalization. Simultaneously the infrared absorption, which is due to Drude free-carriers absorption, is enhanced. A similar behavior is observed in the case of direct charge injection. The RRS of doped SWNT samples shows a frequency shift of many of the Raman-active modes that is commensurate with the macroscopic actuation observed in nanotube-based electrochemical devices. This indicates that doping-induced changes in the lattice are connected with softening and stiffening of the vibrational modes. Our results impact many proposed technologies that exploit the unique
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
NASA Astrophysics Data System (ADS)
Zhu, H.; Shan, G. C.; Shek, C. H.; Lee, J. E.-Y.
2012-07-01
The frequency response of a single crystal silicon resonator under nonlinear vibration is investigated and related to the shear property of the material. The shear stress-strain relation of bulk silicon is studied using a first-principles approach. By incorporating the calculated shear property into a device-level model, our simulation closely predicts the frequency response of the device obtained by experiments and further captures the nonlinear features. These results indicate that the observed nonlinearity stems from the material's mechanical property. Given the high quality factor (Q) of the device reported here (˜2 × 106), this makes it highly susceptible to such mechanical nonlinear effects.
Terahertz vibrational properties of water nanoclusters relevant to biology.
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.
Identification of nonlinear anti-vibration isolator properties
NASA Astrophysics Data System (ADS)
Mezghani, Fares; Del Rincón, Alfonso Fernández; Souf, Mohamed Amine Ben; Fernandez, Pablo García; Chaari, Fakher; Viadero Rueda, Fernando; Haddar, Mohamed
2017-06-01
Vibrations are classified among the major problems for engineering structures. Anti-vibration isolators are used to absorb vibration energy and minimise transmitted force which can cause damage. The isolator is modelled as a parallel combination of stiffness and damping elements. The main purpose of the model is to enable designers to predict the dynamic response of systems under different structural excitations and boundary conditions. A nonlinear identification method, discussed in this paper, aims to provide a tool for engineers to extract information about the nonlinear dynamic behaviour using measured data from experiments. The proposed method is demonstrated and validated with numerical simulations. Thus, this technique is applied to determine the nonlinear parameters of a commercial metal mesh isolator. Nonlinear stiffness and nonlinear damping can decrease with the increase in the amplitude of the base excitation. The softening behaviour of the mesh isolator is clearly visible.
Chauhan, Sunil Kumar, Manoj Chhoker, Sandeep Katyal, S. C.
2014-04-24
Bulk BiFeO{sub 3}, BiFeO{sub 3} nanoparticles and core-shell structured BiFeO{sub 3}@SiO{sub 2} nanoparticles were synthesized by solid state reaction method, sol-gel and Stöber process (SiO{sub 2} shell) respectively. Transmission electron microscopy image confirmed the core-shell structure of BiFeO{sub 3}@SiO{sub 2} nanoparticles with BiFeO3 core ∼50-90 nm and SiO{sub 2} shell ∼16 nm. X-ray diffraction and FTIR spectroscopy results showed the presence of distorted rhombohedral structure with R3c space group in all three samples. The magnetic measurement indicated the existence of room-temperature weak ferromagnetism in core-shell BiFeO{sub 3}@SiO{sub 2} nanoparticles and BiFeO3 nanoparticles, whereas bulk BiFeO{sub 3} showed antiferromagnteic nature. Electron Spin Resonance results confirmed the enhancement in magnetic properties of coreshell structured BiFeO{sub 3}@SiO{sub 2} nanoparticles in comparison with BiFeO{sub 3} nanoparticles and bulk BiFeO{sub 3}.
Structural and Vibrational Properties of Corundum-type In2O3 Nanocrystals under Compression.
Sans Tresserras, Juan Angel; Vilaplana, Rosario; Errandonea, Daniel; Cuenca Gotor, Vanesa Paula; Garcia-Domene, Braulio; Popescu, Catalin; Manjon Herrera, Francisco; Singhal, Anshu; Achary, S N; Martinez-Garcia, Domingo; Pellicer-Porres, Julio; Rodriguez Hernandez, Placida; Munoz, Alfonso
2017-03-30
This work reports the structural and vibrational properties of nanocrystals of corundum-type In2O3 (rh-In2O3) at high pressures by using angle-dispersive x-ray diffraction and Raman scattering measurements up to 30 GPa. The equation of state and the pressure dependence of the Raman-active modes of the corundum phase in nanocrystals are in good agreement with previous studies on bulk material and compare nicely with theoretical simulations on bulk rh-In2O3. Nanocrystalline rh-In2O3 showed stability under compression at least up to 20 GPa, unlike bulk rh-In2O3 which gradually transforms to the orthorhombic Pbca (Rh2O3-III-type) structure above 12-14 GPa. The different stability range found in nanocrystalline and bulk In2O3 is discussed.
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.
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.
Influence of vibration on structure rheological properties of a highly concentrated suspension
NASA Astrophysics Data System (ADS)
Ouriev Uriev, Boris N.; Uriev, Naum B.
2005-08-01
The influence of mechanical vibration on the flow properties of a highly concentrated multiphase food system is explored in this work. An experimental set-up was designed and adapted to a conventional rotational rheometer with precise rheological characterization capability. A number of calibration tests were performed prior to fundamental experiments with a highly concentrated chocolate suspension. Also, the prediction of wall slippage in shear flow under vibration was evaluated. Analysis of the boundary conditions shows that no side effects such as wall slippage or the Taylor effect were present during the shear experiment under vibration. It was found that superposition of mechanical vibration and shear flow radically decreases the shear viscosity. Comparison between reference shear viscosities at specified shear rates and those measured under vibration shows considerable differences in flow properties. Conversion of the behaviour of the concentrated suspension from strongly shear-thinning to Newtonian flow is reported. Also, the appearance of vibration-induced dilatancy as a new phenomenon is described. It is suggested to relate such phenomena to the non-equilibrium between structure formation and disintegration under vibration and hydrodynamic forces of shear flow. The influence of vibration on structure formation can be well observed during measurement of the yield value of the chocolate suspension under vibration. Comparison with reference data shows how sensitive the structure of the concentrated suspension is to vibration in general. The effects and observations revealed provide a solid basis for further fundamental investigations of structure formation regularities in the flow of any highly concentrated system. The results also show the technological potential for non-conventional treatment of concentrated, multiphase systems.
NASA Astrophysics Data System (ADS)
Rüger, Robert; Niehaus, Thomas; van Lenthe, Erik; Heine, Thomas; Visscher, Lucas
2016-11-01
We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon method with a harmonic approximation for the nuclear wavefunction. The theory of vibrationally resolved UV/Vis spectroscopy is first summarized from the viewpoint of TD-DFTB. The method is benchmarked against time-dependent density functional theory (TD-DFT) calculations for strongly dipole allowed excitations in various aromatic and polar molecules. Using the recent 3ob:freq parameter set of Elstner's group, very good agreement with TD-DFT calculations using local functionals was achieved.
Rüger, Robert; Niehaus, Thomas; van Lenthe, Erik; Heine, Thomas; Visscher, Lucas
2016-11-14
We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon method with a harmonic approximation for the nuclear wavefunction. The theory of vibrationally resolved UV/Vis spectroscopy is first summarized from the viewpoint of TD-DFTB. The method is benchmarked against time-dependent density functional theory (TD-DFT) calculations for strongly dipole allowed excitations in various aromatic and polar molecules. Using the recent 3ob:freq parameter set of Elstner's group, very good agreement with TD-DFT calculations using local functionals was achieved.
Multiconfiguration time-dependent Hartree studies of the Cl2Ne vibrational predissociation dynamics
NASA Astrophysics Data System (ADS)
Fang, Jian-Yun; Guo, Hua
1995-02-01
The vibrational predissociation of a van der Waals complex (Cl2Ne) is studied using a method based on the multiconfiguration time-dependent Hartree approximation. The three-dimensional wave function is first expanded to the time-independent Cl2 vibrational bases and the Hartree approximation is then imposed on the channel wave functions. The wave packets are propagated for a few picoseconds and five configurations are found to give convergent results. The decay lifetimes, product state distributions and the wave packet dynamics are compared with exact results and the agreement is found to be generally satisfactory. It is found that the decay depends sensitively on the quality of the initial resonance wave function and the single configuration TDH gives only a crude approximation of the dissociation dynamics.
Solvent-dependent spectral diffusion in a hydrogen bonded "vibrational aggregate".
King, John T; Baiz, Carlos R; Kubarych, Kevin J
2010-10-07
Two-dimensional infrared spectroscopy (2DIR) is used to measure the viscosity-dependent spectral diffusion of a model vibrational probe, Mn(2)(CO)(10) (dimanganese decacarbonyl, DMDC), in a series of alcohols with time scales ranging from 2.67 ps in methanol to 5.33 ps in 1-hexanol. Alcohol-alkane solvent mixtures were found to produce indistinguishable linear IR spectra, while still demonstrating viscosity-dependent spectral diffusion. Using a vibrational exciton model to characterize the inhomogeneous energy landscape, several analogies emerge with multichromophoric electronic systems, such as J-aggregates and light-harvesting protein complexes. An excitonic, local vibrational mode Hamiltonian parametrized to reproduce the vibrational structure of DMDC serves as a starting point from which site energies (i.e., local carbonyl frequencies) are given Gaussian distributed disorder. The model gives excellent agreement with both the linear IR spectrum and the inhomogeneous widths extracted from 2DIR, indicating the system can be considered to be a "vibrational aggregate." This model naturally leads to exchange narrowing due to disorder-induced exciton localization, producing line widths consistent with our 1D and 2D measurements. Further, the diagonal disorder alone effectively reduces the molecular symmetry, leading to the appearance of Raman bands in the IR spectrum in accord with the measurements. Here, we show that the static inhomogeneity of the excitonic model with disorder successfully captures the essential details of the 1D spectrum while predicting the degree of IR activity of forbidden modes as well as the inhomogeneous widths and relative magnitudes of the transition moments.
Ji, Xiaoxu; Eger, Tammy R; Dickey, James P
2017-03-01
Seats and cushions can attenuate whole-body vibration (WBV) exposures and minimize health risks for heavy machine operators. We successfully developed neural network (NN) algorithms to identify the vibration attenuation properties for four different seating conditions (seat/cushion combinations), and implemented each of the NN models to predict the equivalent daily exposure A(8) values for various vehicles in the forestry and mining environments. We also evaluated the performance of the new prototype No-Jolt™ air-inflated cushion and the original cushion of each seat with jolt exposures. We observed that the air cushion significantly improved the vibration attenuation properties of the seat that initially had good performance, but not for the seat that had relatively poor vibration attenuation properties. In addition, operator's anthropometrics and sex influenced the performance of the air-inflated cushion when the vibration environment included jolt exposures.
Vibrating property of single Ge based heterostructure nanowires
NASA Astrophysics Data System (ADS)
Zhang, Yao; Wang, Chunrui; Xu, Jing
2013-12-01
Raman spectrum of single heterostructure nanowire can reflect its unusual lattice vibrations as well as the junction features. In this paper, we report Raman spectra of two morphologies of single Ge based heterostructure nanowire, that is, one is CdSe/Ge biaxial heterostructure nanowires(sample I), another is Ge nanowires is surrounded by CdSe nanoparticles (sample II), which is fabricated by one step thermal evaporation of CdSe and Ge powder. A new mode was observed in Raman spectrum of Ge nanowires surrounded by CdSe nanoparticles, which caused by the interaction of LO mode of CdSe and LO (TO) mode of Ge. The LO (TO) mode of Ge nanowire in CdSe/Ge biaxial heterostructure nanowires and Ge nanowires surrounded by CdSe nanoparticles all has a red-shift in comparison with that of Ge nanowires. The vibrational mode of CdSe in CdSe/Ge biaxial heterostructure nanowires has a red-shift. The vibrational mode of CdSe in Ge nanowires surrounded by CdSe nanoparticles has a blue-shift. The red-shift mode may be caused by quantum confinement effect. The blue-shift mode may be originated from tensile stress or high density of stacking defects. The vibrating mode of the heterostructure nanowires was much sensitive to stacking fault than to quantum confinement effect when the diameter of nanowire is larger than 300nm.
Vibrational properties of small cobalt clusters on the Cu(111) surface
NASA Astrophysics Data System (ADS)
Borisova, S. D.; Rusina, G. G.; Eremeev, S. V.; Chulkov, E. V.
2009-06-01
Vibrational properties of small cobalt clusters (dimer and trimer) adsorbed on the Cu(111) surface are studied using interatomic interaction potentials obtained in a tight-binding approximation. The complete (lateral and vertical) relaxation of the surface, the local phonon density of states, and the polarization of vibration modes of clusters and atoms of the substrate are discussed. It is shown that the adsorption of small cobalt clusters leads to a local modification of the vibrational properties of the substrate surface and to excitation of new vibration modes localized on both the cluster adatoms and substrate surface atoms. An increase in the cluster size causes a decrease in the intensity of peaks of the local density of states and their broadening and also a shift in the frequencies of the peaks.
Small Al clusters on the Cu(111) surface: Atomic relaxation and vibrational properties
NASA Astrophysics Data System (ADS)
Rusina, G. G.; Borisova, S. D.; Chulkov, E. V.
2010-11-01
The relaxation and vibrational properties of both Al clusters and the (111) surface of a copper sub-strate were studied using the interatomic interaction potentials obtained in a tight-binding approximation. The presence of small aluminum clusters led to modification of the vibrational states of the substrate, a shift of the Rayleigh mode, and excitation of new Z-polarized modes. Hybridized modes localized on the cluster adatoms and the neighboring atoms of the substrate were found in the phonon spectrum. The localized dipole-active modes of the cluster and their strong hybridization with vibrations of the substrate points to desorption stability of the tri- and heptaatomic clusters.
Carbon nanotube heterojunctions: unusual deformations and mechanical vibration properties
NASA Astrophysics Data System (ADS)
Scarpa, F.; Narojczyk, J.; Wojciechowski, K. W.; Inman, D. J.
2011-04-01
The mechanical deformation and dynamics properties of single wall carbon nanotube heterojunctions (HJ) oscillators are investigated using an hybrid finite element atomistic-continuum approach. The nanotube HJs provide a peculiar deformation pattern, with combined bending and axial stretching of carbon nanotubes (CNTs), and a broad agreement of their axial stiffness with spring series continuum mechanics and existing molecular dynamics (MD) simulations. We show also peculiar distributions of the natural frequencies and modes of the hetero-junctions compared to classical single-wall nanotube configurations, and the mass-sensor capability of (5,5)-(10,10) SWCNT HJ structures, with frequency shifts highly depending on the heterojunction section subjected to the mass loading.
Jeong, M K; Hwang, C; Nam, H; Cho, Y S; Kang, B Y; Cho, E C
2017-02-01
The purpose of this study was to determine how the energies supplied from a cosmetic vibrator are deeply or far transferred into organs and tissues, and how these depths or distances are influenced by tissue elasticity. External vibration energy was applied to model skin surfaces through a facial cleansing vibrator, and we measured a distance- and depth-dependent energy that was transferred to model skin matrices. As model skin matrices, we synthesized hard and soft poly(dimethylsiloxane) (PDMS) gels, as well as hydrogels with a modulus of 2.63 MPa, 0.33 MPa and 21 kPa, respectively, mostly representing those of skin and other organs. The transfer of vibration energy was measured either by increasing the separation distances or by increasing the depth from the vibrator. The energies were transmitted deeper into the hard PDMS than into the soft PDMS and hydrogel matrices. This finding implies that the vibration forces influence a larger area of the gel matrices when the gels are more elastic (or rigid). There were no appreciable differences between the soft PDMS and hydrogel matrices. However, the absorbed energies were more concentrated in the area closest to the vibrator with decreasing elasticity of the matrix. Softer materials absorbed most of the supplied energy around the point of the vibrator. In contrast, harder materials scattered the external energy over a broad area. The current results are the first report in estimating how the external energy is deeply or distantly transferred into a model skins depending on the elastic moduli of the models skins. In doing so, the results would be potentially useful in predicting the health of cells, tissues and organs exposed to various stimuli. © 2016 Society of Cosmetic Scientists and the Société Française de Cosmétologie.
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.
Vibrational properties of bioprotectant mixtures of trehalose and glycerol.
Magazù, Salvatore; Migliardo, Federica; Parker, Stewart F
2011-09-22
In this work vibrational spectra of mixtures of two glass-forming bioprotectant systems, i.e., trehalose and glycerol, are collected at very low temperature by using the indirect geometry time-of-flight (t.o.f.) TOSCA spectrometer at the ISIS Pulse Neutron Facility (Rutherford Appleton Laboratory, Oxford, U.K.). The main aim of this work is to investigate, through inelastic neutron scattering (INS), the vibrational behavior of trehalose and its mixtures with glycerol at different concentration values in order to characterize the changes induced by glycerol on the trehalose hydrogen bonded network. The obtained experimental findings, which are discussed and interpreted in the framework of previous INS, quasi elastic neutron scattering (QENS) and molecular simulation data obtained on trehalose/glycerol mixtures at different concentration and temperature values, will be linked to the different mixtures bioprotectant effectiveness.
Vibrational properties of water under confinement: Electronic effects
Donadio, D; Cicero, G; Schwegler, E; Sharma, M; Galli, G
2008-10-17
We compare calculations of infrared (IR) spectra of water confined between non polar surfaces, carried out using ab initio and classical simulations. Ab-initio results show important differences between IR spectra and vibrational density of state, unlike classical simulations. These differences originate from electronic charge fluctuations at the interface, whose signature is present in IR spectra but not in the density of states. The implications of our findings for the interpretation of experimental data are discussed.
NASA Astrophysics Data System (ADS)
Baiardi, Alberto; Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien
2014-06-01
Two parallel theories including Franck-Condon, Herzberg-Teller and Duschinsky (i.e., mode mixing) effects, allowing different approximations for the description of excited state PES have been developed in order to simulate realistic, asymmetric, electronic spectra line-shapes taking into account the vibrational structure: the so-called sum-over-states or time-independent (TI) method and the alternative time-dependent (TD) approach, which exploits the properties of the Fourier transform. The integrated TI-TD procedure included within a general purpose QM code [1,2], allows to compute one photon absorption, fluorescence, phosphorescence, electronic circular dichroism, circularly polarized luminescence and resonance Raman spectra. Combining both approaches, which use a single set of starting data, permits to profit from their respective advantages and minimize their respective limits: the time-dependent route automatically includes all vibrational states and, possibly, temperature effects, while the time-independent route allows to identify and assign single vibronic transitions. Interpretation, analysis and assignment of experimental spectra based on integrated TI-TD vibronic computations will be illustrated for challenging cases of medium-sized open-shell systems in the gas and condensed phases with inclusion of leading anharmonic effects. 1. V. Barone, A. Baiardi, M. Biczysko, J. Bloino, C. Cappelli, F. Lipparini Phys. Chem. Chem. Phys, 14, 12404, (2012) 2. A. Baiardi, V. Barone, J. Bloino J. Chem. Theory Comput., 9, 4097-4115 (2013)
Allen, P.G.; Henderson, A.L.; Sylwester, E.R.; Turchi, P.E.A.; Shen, T.H.; Gallegos, G.F.; Booth, C.H.
2002-02-14
Temperature dependent extended x-ray absorption fine structure (EXAFS) spectra were measured for a 3.3 at. % Ga stabilized Pu alloy over the range T= 20 - 300 K. EXAFS data were acquired at both the Ga K-edge and the Pu L{sub III} edge. Curve-fits were performed to the first shell interactions to obtain pair-distance distribution widths, {sigma}, as a function of temperature. The temperature dependence of {sigma}(T) was accurately modeled using a correlated-Debye model for the lattice vibrational properties, suggesting Debye-like behavior in this material. Using this formalism, we obtain pair-specific correlated-Debye temperatures, {Theta}{sub cD}, of 110.7 {+-} 1.7 K and 202.6 {+-} 3.7 K, for the Pu-Pu and Ga-Pu pairs, respectively. The result for the Pu-{Theta}{sub cD} value compares well with previous vibrational studies on {delta}-Pu. In addition, our results represent the first unambiguous determination of Ga-specific vibrational properties in Pu-Ga alloys, i.e, {Theta}{sub cD} for the Ga-Pu pair. Because the Debye temperature can be related to a measure of the lattice stiffness, these results indicate the Ga-Pu bonds are significantly stronger than the Pu-Pu bonds. This effect has important implications for lattice stabilization mechanisms in these alloys.
Contact angle dependence of the resonant properties of sessile drops
NASA Astrophysics Data System (ADS)
Sharp, James
2012-02-01
A simple optical deflection technique was used to monitor the vibrations of microlitre sessile drops of glycerol/water mixtures with glycerol compositions ranging from 0% to 75%. A photodiode was used to detect time dependent variations in the intensity of laser light reflected from the droplets. The intensity variations were Fourier transformed to obtain information about the resonant properties of the drops (frequency and width of the resonance). These experiments were performed on a range of different substrates where the contact angle formed by the droplets varied between 38±2^o and 160±4^o. The measured resonant frequency values were found to be in agreement with a recently developed theory of vibrations which considers standing wave states along the profile length of the droplet. The widths of the resonances were also compared with theories which predict the influence of substrate effects, surface contamination effects and bulk viscous effects on the damping of capillary waves at the free surface of the droplets. These experiments indicate that the dominant source of damping in sessile liquid droplet is due to bulk viscous effects but that for small contact angles damping due to the droplet/substrate interaction becomes more important.
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.
Wu, Fu-Chiao; Cheng, Horng-Long; Yen, Chen-Hsiang; Lin, Jyu-Wun; Liu, Shyh-Jiun; Chou, Wei-Yang; Tang, Fu-Ching
2010-03-07
Electron transport (ET) properties of a series of fluorinated copper-phthalocyanine (F(16)CuPc) thin films, which were deposited at different substrate temperatures (T(sub)) ranging from 30 to 150 degrees C, have been investigated by quantum mechanical calculations of the reorganization energy (lambda(reorg)), X-ray diffraction (XRD), atomic force microscopy (AFM), and microRaman spectroscopy. Density functional theory calculations were used to predict the vibrational frequencies, normal mode displacement vectors, and electron-vibrational lambda(reorg) for the F(16)CuPc molecule. The electron mobilities (mu(e)) of F(16)CuPc thin films are strongly dependent on the T(sub), and the value of mu(e) increases with increasing T(sub) from 30 to 120 degrees C, at which point it reaches its maximum value. The importance of electron-vibrational coupling and molecular microstructures for ET properties in F(16)CuPc thin films are discussed on the basis of theoretical vibrational lambda(reorg) calculations and experimental observations of resonance Raman spectra. We observed a good correlation between mu(e) and the full-width-at-half-maximum of the vibrational bands, which greatly contributed to lambda(reorg) and/or which reflects the molecular microstructural quality of the active channel. In contrast, the crystal size analysis by XRD and surface grain morphology by AFM did not reveal a clear correlation with the ET behaviours for these different F(16)CuPc thin films. Therefore, we suggest that for organic films with weak intermolecular interactions, such as F(16)CuPc, optimized microscopic molecular-scale parameters are highly important for efficient long-range charge transport in the macroscopic devices.
NASA Astrophysics Data System (ADS)
Awrejcewicz, J.; Krysko, A. V.; Pavlov, S. P.; Zhigalov, M. V.; Krysko, V. A.
2017-09-01
Chaotic dynamics of microbeams made of functionally graded materials (FGMs) is investigated in this paper based on the modified couple stress theory and von Kármán geometric nonlinearity. We assume that the beam properties are graded along the thickness direction. The influence of size-dependent and functionally graded coefficients on the vibration characteristics, scenarios of transition from regular to chaotic vibrations as well as a series of static problems with an emphasis put on the load-deflection behavior are studied. Our theoretical/numerical analysis is supported by methods of nonlinear dynamics and the qualitative theory of differential equations supplemented by Fourier and wavelet spectra, phase portraits, and Lyapunov exponents spectra estimated by different algorithms, including Wolf's, Rosenstein's, Kantz's, and neural networks. We have also detected and numerically validated a general scenario governing transition into chaotic vibrations, which follows the classical Ruelle-Takens-Newhouse scenario for the considered values of the size-dependent and grading parameters.
Temperature dependence of vibrational frequency fluctuation of N3- in D2O
NASA Astrophysics Data System (ADS)
Tayama, Jumpei; Ishihara, Akane; Banno, Motohiro; Ohta, Kaoru; Saito, Shinji; Tominaga, Keisuke
2010-07-01
We have studied the temperature dependence of the vibrational frequency fluctuation of the antisymmetric stretching mode of N3- in D2O by three-pulse infrared (IR) photon echo experiments. IR pump-probe measurements were also carried out to investigate the population relaxation and the orientational relaxation of the same band. It was found that the time-correlation function (TCF) of the frequency fluctuation of this mode is well described by a biexponential function with a quasistatic term. The faster decay component has a time constant of about 0.1 ps, and the slower component varies from 1.4 to 1.1 ps in the temperature range from 283 to 353 K. This result indicates that liquid dynamics related to the frequency fluctuation are not highly sensitive to temperature. We discuss the relationship between the temperature dependence of the vibrational frequency fluctuation and that of the molecular motion of the system to investigate the molecular origin of the frequency fluctuation of the solute. We compare the temperature dependence of the frequency fluctuation with that of other dynamics such as dielectric relaxation of water. In contrast to the Debye dielectric relaxation time of D2O, the two time constants of the TCF of the frequency fluctuation do not exhibit strong temperature dependence. We propose a simple theoretical model for the frequency fluctuation in solutions based on perturbation theory and the dipole-dipole interaction between the vibrational mode of the solute and the solvent molecules. This model suggests that the neighboring solvent molecules in the vicinity of the solute play an important role in the frequency fluctuation. We suggest that the picosecond component of the frequency fluctuation results from structural fluctuation of the hydrogen-bonding network in water.
Vibrational Properties of Nanograins and Interfaces in Nanocrystalline Materials
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.
Ando, Hideo; Noguchi, Ryo
2003-06-01
This study was carried out to determine the effects of the frequency of whole-body vibration on palmar sweating response and the activity of the central sympathetic nervous system. Palmar sweating volume was measured on the right palm of six healthy men before and during 3 minutes of exposure to sinusoidal whole-body vibration at three different frequencies (16, 31.5, and 63 Hz). The whole-body vibration had a frequency-weighted, root mean square (rms) acceleration magnitude of 2.0 m/s2. As the index of the activated central sympathetic nervous system, saliva level of 3-methoxy-4-hydroxyphenylglycol (MHPG) was analyzed before and immediately after each vibration exposure. Each vibration frequency induced a palmar sweating response, that of 31.5 Hz being the largest. However, no significant difference was found between the three vibration conditions. Saliva MHPG increased in all the vibration exposures, and the largest change was observed at 31.5 Hz, the difference being significant. Acute exposure to whole-body vibration induced a palmar sweating response and activated the central sympathetic nervous system. The effects on the central nervous system were found to be dependent on the frequency of the vibration.
A fundamental numerical and theoretical study for the vibrational properties of nanowires
NASA Astrophysics Data System (ADS)
Zhan, H. F.; Gu, Y. T.
2012-06-01
Based on the molecular dynamics (MD) simulation and the classical Euler-Bernoulli beam theory, a fundamental study of the vibrational performance of the Ag nanowire (NW) is carried out. A comprehensive analysis of the quality (Q)-factor, natural frequency, beat vibration, as well as high vibration mode is presented. Two excitation approaches, i.e., velocity excitation and displacement excitation, have been successfully implemented to achieve the vibration of NWs. Upon these two kinds of excitations, consistent results are obtained, i.e., the increase of the initial excitation amplitude will lead to a decrease to the Q-factor, and moderate plastic deformation could increase the first natural frequency. Meanwhile, the beat vibration driven by a single relatively large excitation or two uniform excitations in both two lateral directions is observed. It is concluded that the nonlinear changing trend of external energy magnitude does not necessarily mean a non-constant Q-factor. In particular, the first order natural frequency of the Ag NW is observed to decrease with the increase of temperature. Furthermore, comparing with the predictions by Euler-Bernoulli beam theory, the MD simulation provides a larger and smaller first vibration frequencies for the clamped-clamped and clamped-free thin Ag NWs, respectively. Additionally, for thin NWs, the first order natural frequency exhibits a parabolic relationship with the excitation magnitudes. The frequencies of the higher vibration modes tend to be low in comparison to Euler-Bernoulli beam theory predictions. A combined initial excitation is proposed which is capable to drive the NW under a multi-mode vibration and arrows the coexistence of all the following low vibration modes. This work sheds lights on the better understanding of the mechanical properties of NWs and benefits the increasing utilities of NWs in diverse nano-electronic devices.
Changes in tibialis anterior corticospinal properties after acute prolonged muscle vibration.
Farabet, Adrien; Souron, Robin; Millet, Guillaume Y; Lapole, Thomas
2016-06-01
Prolonged local vibration is known to impair muscle performance. While involved mechanisms were previously evidenced at the spinal level, changes at the cortical level were also hypothesized. The aims of the present study were to investigate the effects of 30 min of 100-Hz tibialis anterior muscle vibration on force production capacities and to further identify the respective changes in spinal loop properties, descending voluntary drive and corticospinal properties. Thirteen subjects were tested before and after a vibration condition, and before and after a resting control condition. Maximal voluntary contraction (MVC) in dorsiflexion was measured. Transcranial magnetic stimulation was superimposed during MVCs to assess cortical voluntary activation (VATMS), motor-evoked potential amplitude (MEP) and cortical silent period length (CSP). MEP and CSP were also measured during 50 and 75 % MVC contractions. Spinal excitability was investigated by mean of H-reflex. There were no vibration effects on MVC (p = 0.805), maximal EMG activity (p = 0.653), VATMS (p = 1), and CSP (p = 0.877). Vibration tended to decrease MEP amplitude (p = 0.117). H-reflex amplitude was depressed following vibration (p = 0.008). Dorsiflexion maximal force production capacities were unaffected by 30 min of tibialis anterior muscle vibration, despite spinal loop and corticospinal excitabilities being reduced. These findings suggest that acute prolonged vibration has the potential to modulate corticospinal excitability of lower limb muscles without a concomitant functional consequence.
Spin multiplicity dependence of nonlinear optical properties.
Jha, Prakash Chandra; Rinkevicius, Zilvinas; Agren, Hans
2009-03-23
Open-shell spin-restricted time-dependent density functional theory is applied to explore the spin multiplicity dependence of linear and nonlinear optical properties. An open-shell neutral conjugated system, the C(4)H(4)N radical in the doublet X(2)A(2), quartet X(4)A(2), and sextet X(6)A(1) states, is chosen as a model system to illustrate various aspects of the theory. It is found that irrespective of the exchange-correlation functional employed, the components of the polarizability alpha(-omega,omega) and first hyperpolarizability beta(-2 omega,omega,omega) show very different dependency with respect to the multiplicity, with an increasing trend for higher spin states. This is rationalized by the decrease in conjugation and stability of the system with increasing multiplicity, and by the way the interaction between unpaired electrons and the external field is shielded by remaining electrons of the molecule. The study suggests the applicability of open-shell systems for frequency-dependent nonlinear optical properties and for the possibility of spin control for such properties.
Action potential properties are gravity dependent
NASA Astrophysics Data System (ADS)
Meissner, Klaus; Hanke, Wolfgang
2005-06-01
The functional properties of neuronal tissue critically depend on cellular composition and intercellular comunication. A basic principle of such communication found in various types of neurons is the generation of action potentials (APs). These APs depend on the presence of voltage gated ion channels and propagate along cellular processes (e.g. axons) towards target neurons or other cells. It has already been shown that the properties of ion channels depend on gravity. To discover whether the properties of APs also depend on gravity, we examined the propagation of APs in earthworms (invertebrates) and isolated nerve fibres (i.e. bundles of axons) from earthworms under conditions of micro- and macro-gravity. In a second set of experiments we could verify our results on rat axons (vertebrates). Our experiments carried out during two parabolic flight campaigns revealed that microgravity slows AP propagation velocity and macrogravity accelerates the transmission of action potentials. The relevance for live-science related questions is considerable, taking into account that altered gravity conditions might affect AP velocity in man during space flight missions.
NASA Astrophysics Data System (ADS)
Gyunal, I.; Paimushin, V. N.; Firsov, V. A.; Shishkin, V. M.
2017-03-01
A technique for determining the damping properties of a rigid isotropic material from the experimental data on the damping capacity of elongated cantilever-fixed test specimens due to the internal and external aerodynamic damping is proposed. The following two methods for eliminating the aerodynamic damping component are considered: the extrapolation of the data on the damping capacity of a series of test specimens of different widths to the point corresponding to the zero width and the theoretical-experimental approach. The damping properties of the material are determined by the vibration logarithmic decrement depending on the amplitude of the linear deformation. This dependence is represented by a power polynomial. The polynomial coefficients are determined from the minimum condition of the goal function for the positive logarithmic decrement of the material vibrations. These coefficients are sought at the reference point by repeatedly solving the direct problem of determining the damping capacity of the test specimen from the given damping properties of the material. An example is considered to illustrate the identification of the damping properties of steel St.3.
Vibrational properties of nanocrystals from the Debye Scattering Equation
Scardi, P.; Gelisio, L.
2016-02-26
One hundred years after the original formulation by Petrus J.W. Debije (aka Peter Debye), the Debye Scattering Equation (DSE) is still the most accurate expression to model the diffraction pattern from nanoparticle systems. A major limitation in the original form of the DSE is that it refers to a static domain, so that including thermal disorder usually requires rescaling the equation by a Debye-Waller thermal factor. The last is taken from the traditional diffraction theory developed in Reciprocal Space (RS), which is opposed to the atomistic paradigm of the DSE, usually referred to as Direct Space (DS) approach. Besides being a hybrid of DS and RS expressions, rescaling the DSE by the Debye-Waller factor is an approximation which completely misses the contribution of Temperature Diffuse Scattering (TDS). The present work proposes a solution to include thermal effects coherently with the atomistic approach of the DSE. Here, a deeper insight into the vibrational dynamics of nanostructured materials can be obtained with few changes with respect to the standard formulation of the DSE, providing information on the correlated displacement of vibrating atoms.
Vibrational properties of nanocrystals from the Debye Scattering Equation
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
Branch dependent shear coefficients and their influence on the free vibration of Mindlin plates
NASA Astrophysics Data System (ADS)
Lakawicz, Joseph M.; Bottega, William J.
2017-02-01
The effect of the shear correction coefficient on the branches of the frequency spectrum for the free vibrations of Mindlin plates is studied. Each of the three branches of the frequency spectrum for the Mindlin plate is associated with its corresponding branch of the frequency spectrum of the infinite elastodynamic plate through direct comparison. The use of branch dependent shear correction coefficients is proposed, and is utilized to bring each of the three branches of the Mindlin plate into best agreement with their corresponding elastodynamic branches. Conclusions with respect to the accuracy and range of applicability of the Mindlin frequency spectrum are drawn, with emphasis on the second flexural (Mindlin w2) frequency branch. For the plate that is simply-supported on all of its edges, each of the three frequency branches contributes to the motion of the plate independently of the other two branches. Hence, only one of the branches is active for a given vibration mode, which allows one to solve for unique natural frequencies for each of the branches and to quantify their accuracy as well as to study the motion of each branch separately. This is not, however, the case for plates with other support conditions. In these cases, the vibrational motion corresponding to each of the branches of the frequency spectrum contributes to a given vibration mode. This, in turn, alters the implementation of Mindlin theory for these plates. Results for natural frequency predictions are compared to those of other studies in the literature as well as to those of the classical case when a single shear correction coefficient is employed. It is shown that natural frequency predictions are improved for the plate with all of its edges simply-supported, while the accuracy of the mode shape is improved for other boundary conditions.
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.
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
Composition Dependence of Bulk Alloy Properties
NASA Technical Reports Server (NTRS)
Bozzolo, Guillermo; Ferrante, John
1994-01-01
We introduce an approximate expression for the direct calculation of properties of alloys in terms of the pure components. This rule can be obtained as a particular case from the Bozzolo-Ferrante-Smith (BFS) method, a recently developed semiempirical method for alloys. In particular, we examine the application of this rule to several examples of the concentration dependence of the lattice parameter of binary and ternary alloys.
Porosity-dependent vibration analysis of piezo-magnetically actuated heterogeneous nanobeams
NASA Astrophysics Data System (ADS)
Ebrahimi, Farzad; Barati, Mohammad Reza
2017-09-01
In this article, the size-dependent and porosity-dependent vibrational behavior of magneto-electro-elastic functionally graded (MEE-FG) nanoscale beams on two-parameter elastic substrate is presented via a third-order shear deformation beam model. Porosity-dependent material coefficients of the nanobeam are compositionally graded throughout the thickness according to a modified power-law model. Incorporation of small size effect is carried out based on Eringen's nonlocal elasticity theory. Through Hamilton's principle, derivation of nonlocal governing equations is performed. After analytically solving these equations, the influences of porosity, elastic foundation, magnetic potential, applied voltage, scale coefficient, material gradation and slenderness ratio on the frequencies of the porous MEE-FG nanobeams are examined.
Vibrational properties of quasiregular systems with mirror symmetry
NASA Astrophysics Data System (ADS)
Montalbán, A.; Velasco, V. R.; Tutor, J.; Fernández-Velicia, F. J.
2005-12-01
We have studied the vibrational frequencies and atom displacements of one-dimensional systems formed by combinations of quasiregular stackings having mirror symmetry. The materials are described by nearest-neighbor force constants and the corresponding atom masses. Fibonacci, Thue-Morse and Rudin-Shapiro sequences are considered. These systems exhibit differences in the frequency spectrum as compared to the original systems with no mirror symmetry. Localized modes are found in the wide primary gaps and near the band edges of the Fibonacci structures. In the Rudin-Shapiro structures localized modes near the band edges are also found whereas in the Thue-Morse structures no such features are found. Besides this a selective confinement of the atom displacements in one of the sequences forming the total system is found for different frequency ranges in all the systems studied.
USDA-ARS?s Scientific Manuscript database
The ability to predict viscoelastic properties from vibrational spectra of grain flours was investigated. Both dispersive near-infrared (NIR) and Fourier-transform Raman (FT-Raman) spectra were used to generate two-dimensional matrix maps versus Rapid Visco Analyzer (RVA) generated viscograms. Aft...
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.
[Effect of vibration on the structure and properties of polymer membranes].
Fomin, V N; Smolianinov, V V; Bobylev, A P; Maliukova, E B
2007-01-01
The influence of vibration (nonlinear wave effects) on the properties of films based on mixtures of some butadiene-styrene and acrylic latex by infrared spectroscopy was investigated. An enhancement of interactions in heterogenous systems was found, which may cause changes in their local and translation mobility.
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
DFT studies on the structural and vibrational properties of polyenes.
Kupka, Teobald; Buczek, Aneta; Broda, Małgorzata A; Stachów, Michał; Tarnowski, Przemysław
2016-05-01
Detailed density functional theory (DFT) calculations on the structure and harmonic frequencies of model all-trans and all-cis polyenes were undertaken. For the first time, we report on the convergence of selected B3LYP/6-311++G** and BLYP/6-311++G** calculated structural parameters resulting from a systematic increase in polyene size (chains containing 2 to 14 C = C units). The limiting values of the structural parameters for very long chains were estimated using simple three-parameter empirical formulae. BLYP/6-311++G** calculated ν(C = C) and ν(C-C) frequencies for all-trans and all-cis polyenes containing up to 14 carbon-carbon double bonds were used to estimate these values for very long chains. Correction of raw, unscaled vibrational data was performed by comparing theoretical and experimental wavenumbers for polyenes chains containing 3 to 12 conjugated C = C units with both ends substituted by tert-butyl groups. The corrected ν(C = C) and ν(C-C) wavenumbers for all-trans molecules were used to estimate the presence of 9 - 12 C = C units in all-trans polyene pigment in red coral.
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).
Estimation of the mechanical properties of the eye through the study of its vibrational modes
2017-01-01
Measuring the eye’s mechanical properties in vivo and with minimally invasive techniques can be the key for individualized solutions to a number of eye pathologies. The development of such techniques largely relies on a computational modelling of the eyeball and, it optimally requires the synergic interplay between experimentation and numerical simulation. In Astrophysics and Geophysics the remote measurement of structural properties of the systems of their realm is performed on the basis of (helio-)seismic techniques. As a biomechanical system, the eyeball possesses normal vibrational modes encompassing rich information about its structure and mechanical properties. However, the integral analysis of the eyeball vibrational modes has not been performed yet. Here we develop a new finite difference method to compute both the spheroidal and, specially, the toroidal eigenfrequencies of the human eye. Using this numerical model, we show that the vibrational eigenfrequencies of the human eye fall in the interval 100 Hz–10 MHz. We find that compressible vibrational modes may release a trace on high frequency changes of the intraocular pressure, while incompressible normal modes could be registered analyzing the scattering pattern that the motions of the vitreous humour leave on the retina. Existing contact lenses with embebed devices operating at high sampling frequency could be used to register the microfluctuations of the eyeball shape we obtain. We advance that an inverse problem to obtain the mechanical properties of a given eye (e.g., Young’s modulus, Poisson ratio) measuring its normal frequencies is doable. These measurements can be done using non-invasive techniques, opening very interesting perspectives to estimate the mechanical properties of eyes in vivo. Future research might relate various ocular pathologies with anomalies in measured vibrational frequencies of the eye. PMID:28922351
NASA Astrophysics Data System (ADS)
Hammer, Thorsten; Coutinho-Neto, Mauricio D.; Viel, Alexandra; Manthe, Uwe
2009-12-01
Full-dimensional multiconfigurational time-dependent Hartree calculations on the tunneling splitting of the vibrational ground state and the low lying excited states of malonaldehyde are presented. Methodological developments utilizing the symmetry of double well systems for the efficient calculation of tunneling splittings are described and discussed. Important aspects of the theory underlying the previously communicated results for the ground state tunneling splitting [M. D. Coutinho-Neto et al., J. Chem. Phys. 121, 9207 (2004)] are detailed and further developments facilitating the calculation of tunneling splittings for vibrationally excited states are introduced. Utilizing these developments, the 14 lowest vibrational states of malonaldehyde, i.e., seven tunneling splittings, have been computed. The tunneling splittings are found to vary significantly depending on the particular vibrational excitation. This results in a complex pattern of vibrational levels. Studying the dependence of the tunneling splittings on the vibrational excitation, good agreement with available experimental results is found and intuitive interpretations of the results can be given.
Hammer, Thorsten; Coutinho-Neto, Mauricio D; Viel, Alexandra; Manthe, Uwe
2009-12-14
Full-dimensional multiconfigurational time-dependent Hartree calculations on the tunneling splitting of the vibrational ground state and the low lying excited states of malonaldehyde are presented. Methodological developments utilizing the symmetry of double well systems for the efficient calculation of tunneling splittings are described and discussed. Important aspects of the theory underlying the previously communicated results for the ground state tunneling splitting [M. D. Coutinho-Neto et al., J. Chem. Phys. 121, 9207 (2004)] are detailed and further developments facilitating the calculation of tunneling splittings for vibrationally excited states are introduced. Utilizing these developments, the 14 lowest vibrational states of malonaldehyde, i.e., seven tunneling splittings, have been computed. The tunneling splittings are found to vary significantly depending on the particular vibrational excitation. This results in a complex pattern of vibrational levels. Studying the dependence of the tunneling splittings on the vibrational excitation, good agreement with available experimental results is found and intuitive interpretations of the results can be given.
Size-dependent magnetic properties of branchlike nickel oxide nanocrystals
NASA Astrophysics Data System (ADS)
Liu, Dan; Li, Dongsheng; Yang, Deren
2017-01-01
Branchlike nickel oxide nanocrystals with narrow size distribution are obtained by a solution growth method. The size-dependent of magnetic properties of the nickel oxides were investigated. The results of magnetic characterization indicate that the NiO nanocrystals with size below 12.8 nm show very weak ferromagnetic state at room temperature due to the uncompensated spins. Both of the average blocking temperature (Tb) and the irreversible temperature (Tirr) increase with the increase of nanoparticle sizes, while both the remnant magnetization and the coercivity at 300 K increase with the decrease of the particle sizes. Moreover, the disappearance of two-magnon (2M) band and redshift of one-phonon longitudinal (1LO) and two-phonon LO in vibrational properties due to size reduction are observed. Compared to the one with the spherical morphological, it is also found that nano-structured nickel oxides with the branchlike morphology have larger remnant magnetization and the coercivity at 5 K due to their larger surface-to-volume ratio and greater degree of broken symmetry at the surface or the higher proportion of broken bonds.
Temperature dependent phonon properties of thermoelectric materials
NASA Astrophysics Data System (ADS)
Hellman, Olle; Broido, David; Fultz, Brent
2015-03-01
We present recent developments using the temperature dependent effective potential technique (TDEP) to model thermoelectric materials. We use ab initio molecular dynamics to generate an effective Hamiltonian that reproduce neutron scattering spectra, thermal conductivity, phonon self energies, and heat capacities. Results are presented for (among others) SnSe, Bi2Te3, and Cu2Se proving the necessity of careful modelling of finite temperature properties for strongly anharmonic materials. Supported by the Swedish Research Council (VR) Project Number 637-2013-7296.
Vibration-Induced Property Change in the Melting and Solidifying Process of Metallic Nanoparticles
NASA Astrophysics Data System (ADS)
Zheng, Yonggang; Ding, Liquan; Ye, Hongfei; Chen, Zhen
2017-04-01
Tuning material properties in the 3-D printing process of metallic parts is a challenging task of current interests. Much research has been conducted to understand the effects of controlling parameters such as the particle geometry (size and shape), heating, and cooling ways on the outcome of the printing process. However, nothing has been done to explore the system vibration effect. This letter reports our findings on the vibration-induced property change in the melting and solidifying process of silver nanoparticles with the use of molecular dynamics simulation. We find that the increase of system vibration magnitude would increase the number fraction of disordered atoms, which in turn changes the nanostructure of solidified products. For a given system vibration magnitude, the number fraction of disordered atoms reaches the maximum around the system natural frequency so that the stiffness of solidified products becomes the minimum. Since this trend is not affected by the system size, the above findings reveal a feasible path toward the real-time tuning of material properties for advancing additive manufacturing.
NASA Astrophysics Data System (ADS)
Vila, F. D.; Rehr, J. J.
Effects of thermal vibrations are essential to obtain a more complete understanding of the properties of complex materials. For example, they are important in the analysis and simulation of x-ray absorption spectra (XAS). In previous work we introduced an ab initio approach for a variety of vibrational effects, such as crystallographic and XAS Debye-Waller factors, Debye and Einstein temperatures, and thermal expansion coefficients. This approach uses theoretical dynamical matrices from which the locally-projected vibrational densities of states are obtained using a Lanczos recursion algorithm. In this talk I present recent improvements to our implementation, which permit simulations of more complex materials with up to two orders of magnitude larger simulation cells. The method takes advantage of parallelization in calculations of the dynamical matrix with VASP. To illustrate these capabilities we discuss two problems of considerable interest: negative thermal expansion in ZrW2O8; and local inhomogeneities in the elastic properties of supported metal nanoparticles. Both cases highlight the importance of a local treatment of vibrational properties. Supported by DOE Grant DE-FG02-03ER15476, with computer support from DOE-NERSC.
NASA Astrophysics Data System (ADS)
Lacivita, V.; Erba, A.; Noël, Y.; Orlando, R.; D'Arco, Ph.; Dovesi, R.
2013-06-01
Structural, vibrational, elastic, and dielectric properties of ZnO single-walled nanotubes are investigated theoretically. Calculations are carried out by using a Gaussian basis set and the B3LYP hybrid functional as implemented in the periodic ab initio CRYSTAL code. Nanotubes with increasing radius display asymptotic limits to the infinite monolayer. One soft phonon mode is recognized, whose vibration frequency is shown to be connected to the elastic constant C11 of the monolayer as the 1D → 2D transition is approached. The value of Young's elastic modulus of the nanotubes denotes a remarkable flexibility. Electronic and ionic contributions to the polarizability turn out to be comparable in magnitude. In particular, geometry relaxations at increasing radii show large influence on the transverse vibrational polarizability.
NASA Astrophysics Data System (ADS)
Casassa, S.; Baima, J.; Mahmoud, A.; Kirtman, B.
2014-06-01
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.
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.
Electronic Properties of Si-Hx Vibrational Modes at Si Waveguide Interface.
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.
NASA Astrophysics Data System (ADS)
Sangeetha, V.; Govindarajan, M.; Kanagathara, N.; Gunasekaran, S.; Rajakumar, P. R.; Anbalagan, G.
2014-06-01
Single crystals of melaminium bis (hydrogen oxalate) (MOX) were grown by slow evaporation method. X-ray powder diffraction analysis indicates that MOX crystallizes in monoclinic system (space group C2/c) and the calculated lattice constants are a = 20.075 ± 0.123 Ǻ, b = 8.477 ± 0.045 Ǻ, c = 6.983 ± 0.015, α = γ 90° and β = 102.6 ± 0.33°. Thermal analysis confirms that MOX is thermally stable up to 250 °C. A detailed interpretation of the FT-IR, FT-Raman and NMR spectra were reported. The equilibrium geometry, bonding features, and harmonic vibrational frequencies have been investigated with the help of PM6, HF and DFT/B3LYP methods. The potential energy curve shows that MOX molecule has two stable structures and the computational results diagnose that Rot I is the most stable conformer. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge-Invariant Atomic Orbital (GIAO) method. Stability of the molecule, arising from hyperconjugative interactions and charge delocalization, has been analyzed using Natural Bond Orbital (NBO) analysis. The electronic properties, such as HOMO and LUMO energies, were calculated by Time-Dependent DFT (TD-DFT) approach. To estimate chemical reactivity of the molecule, the molecular electrostatic potential (MEP) surface map is calculated for the optimized geometry of the molecule.
NASA Astrophysics Data System (ADS)
Reich, Stephanie; Thomsen, Christian; Ordejon, Pablo
2001-03-01
We investigated experimentally and theoretically the mechanical and vibrational properties of carbon nanotube bundles under high hydrostatic pressure. While Raman spectra excited with blue laser light (2.54 eV) show a uniform shift of the high-energy modes under pressure towards higher frequencies (≈3.8 TPa-1), we find a small splitting of 0.56 TPa-1 when exciting in the red (1.92 eV).(S. Reich, H. Jantoljak, and C. Thomsen, Phys. Rev. B 61), R13 389 (2000); and references therein To investigate this splitting we calculated the relaxed structure of bundles of small nanotubes (d=8 Åunder pressures up to 4 GPa using an LDA pseudopotential structural ab initio method.(D. Sanchez-Portal, P. Ordejón, E. Artacho, and J. M. Soler Int. J. Quant. Chem. 65), 453 (1997). We find that armchair nanotubes show a different strain in axial and circumferential directions. In contrast, zig zag tubes behave uniformly in this respect. We discuss these results in light of the theoretical and experimental pressure dependence of the high energy modes.
Vibrational properties of a Li -- OH complex in ZnO
NASA Astrophysics Data System (ADS)
Martin, K. R.; Blaney, P. M.; Shi, G. A.; Stavola, M.; Fowler, W. B.
2006-03-01
Considerable interest has developed on the potential use of II-VI oxides as electronic and optical materials. In several cases alkali atoms have been suggested as dopants. We report on the theoretical and experimental investigation of infrared and vibrational properties of a Li-OH complex in ZnO. Earlier infrared experiments[1] revealed a broad OH-like band centered at 3577.3 cm-1 (12K), with full width at half maximum ranging from 0.4 cm-1 (12K) to 41.3 cm-1 (300K) and a corresponding shift in peak position of - 29 cm-1, suggesting a significant coupling of the OH stretch with other modes. We have performed similar experiments on the OD version of this defect and have theoretically investigated[2,3] the coupling of these stretch modes to other modes. The lack of a significant isotope dependence of the resulting parameters suggests that the defect couples to the host rather than the large-amplitude motion of the H or D itself. 1. L. E. Halliburton et al., J. Appl. Phys. 96, 7168 (2004). 2. B. N. J. Persson and R. Ryberg, Phys. Rev. B 32, 3586 (1985). [3] M. Budde et al., Phys. Rev. B 63, 195203 (2001).
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.
NASA Astrophysics Data System (ADS)
Ruirun, Chen; Deshuang, Zheng; Tengfei, Ma; Hongsheng, Ding; Yanqing, Su; Jingjie, Guo; Hengzhi, Fu
2017-01-01
To modify the microstructure and enhance performances, the ultrasonic vibration is applied in the mould casting of TiAl alloy. The effects and mechanism of ultrasonic vibration on the solidifying microstructure and mechanical properties are investigated and the model for predicting lamellar colony size is established. After ultrasonic vibration, the coarse microstructure is well modified and lamellar colony is refined from 534 μm to 56 μm. Most of precipitated phases are dissolved into the lamellar colony leading to a homogenous element distribution. The phase ratio of α2-Ti3Al and γ-TiAl is increased, and the chemical composition is promoted to more close to equilibrium level by weakening the influence of β-alloying elements. The microhardness and yield strength are gradually improved by 23.72% and 181.88% due to the fine grain strengthening, while the compressive strength is enhanced by 24.47% through solution strengthening. The critical ultrasonic intensity (Ib) for TiAl alloy is estimated at 220 W cm‑2 and the model for average lamellar colony size is established as . The ultrasonic refinement efficiency exponentially increases as the ultrasonic vibration time with a theoretic limit maximum value of Elim = 88% and the dominating refinement mechanism by ultrasonic vibration is the cavitation-enhanced nucleation rather than cavitation-induced dendrite fragmentation.
Ruirun, Chen; Deshuang, Zheng; Tengfei, Ma; Hongsheng, Ding; Yanqing, Su; Jingjie, Guo; Hengzhi, Fu
2017-01-01
To modify the microstructure and enhance performances, the ultrasonic vibration is applied in the mould casting of TiAl alloy. The effects and mechanism of ultrasonic vibration on the solidifying microstructure and mechanical properties are investigated and the model for predicting lamellar colony size is established. After ultrasonic vibration, the coarse microstructure is well modified and lamellar colony is refined from 534 μm to 56 μm. Most of precipitated phases are dissolved into the lamellar colony leading to a homogenous element distribution. The phase ratio of α2-Ti3Al and γ-TiAl is increased, and the chemical composition is promoted to more close to equilibrium level by weakening the influence of β-alloying elements. The microhardness and yield strength are gradually improved by 23.72% and 181.88% due to the fine grain strengthening, while the compressive strength is enhanced by 24.47% through solution strengthening. The critical ultrasonic intensity (Ib) for TiAl alloy is estimated at 220 W cm−2 and the model for average lamellar colony size is established as . The ultrasonic refinement efficiency exponentially increases as the ultrasonic vibration time with a theoretic limit maximum value of Elim = 88% and the dominating refinement mechanism by ultrasonic vibration is the cavitation-enhanced nucleation rather than cavitation-induced dendrite fragmentation. PMID:28117451
NASA Astrophysics Data System (ADS)
Capitelli, M.; Colonna, G.; D'Ammando, G.; Pietanza, L. D.
2017-05-01
A self-consistent time dependent model, based on the coupling between the Boltzmann equation for free electrons, the non equilibrium vibrational kinetics for the asymmetric mode of CO2 and simplified global models for the dissociation and ionization plasma chemistry, has been applied to conditions which can be met under pulsed microwave (MW), dielectric barrier discharge (DBD) and nanosecond pulsed discharges (NPD). Under MW discharge type conditions, the selected pulse duration generates large concentration of vibrational excited states, which affects the electron energy distribution function (eedf) through the superelastic vibrational collisions. Moreover, in discharge conditions, plateaux appear in the vibrational distribution function (vdf) through the vibrational-vibrational up pumping mechanism, persisting also in the post discharge. In post discharge conditions, also the eedf is characterized by plateaux due to the superelastic collisions between cold electrons and the CO2 electronic state at 10.5 eV. The plateau in vdf increases the dissociation of pure vibrational mechanism (PVM), which can become competitive with the dissociation mechanism induced by electron molecule collisions. The PVM rates increase with the decrease of gas temperature, generating a non-Arrhenius behaviour. The situation completely changes under DBD and NPD type conditions characterized by shorter pulse duration and higher applied E/N values. Under discharge conditions, both vdf and eedf plateaux disappear, reappering in the afterglow.
NASA Astrophysics Data System (ADS)
Zhang, Xudong; Jiang, Wei
2016-02-01
To better clarify the physical properties for Al3RE precipitates, first-principles calculations are performed to investigate the vibrational, anisotropic elastic and thermodynamic properties of Al3Er and Al3Yb. The calculated results agree well with available experimental and theoretical ones. The vibrational properties indicate that Al3Er and Al3Yb will keep their dynamical stabilities with L12 structure up to 100 GPa. The elastic constants are satisfied with mechanical stability criteria up to the external pressure of 100 GPa. The mechanical anisotropy is predicted by anisotropic constants AG, AU, AZ and 3D curved surface of Young's modulus. The calculated results show that both Al3Er and Al3Yb are isotropic at zero pressure and obviously anisotropic under high pressure. Further, we systematically investigate the thermodynamic properties and provide the relationships between thermal parameters and pressure. Finally, the pressure-dependent behaviours of density of states, Mulliken charge and bond length are discussed.
Liquid-vapor interfacial properties of vibrating square well chains.
Chapela, Gustavo A; Alejandre, José
2011-08-28
Liquid-vapor interfacial properties of square well chains are calculated. Surface tension, orthobaric densities, and vapor pressures are reported. Spinodal decomposition with a discontinuous molecular dynamics simulation program is used to obtain the results which are compared to previously published data for orthobaric densities and vapor pressures. In order to analyze the effect of the chain stiffness results for near tangent and overlapping linear chains as well as angled chains are obtained. Properties are calculated for linear chains of 2, 4, and 8 spheres for intramolecular distances of 0.97, 0.6, and 0.4 as well as for angled chains of 4 and 8 spheres and intramolecular distances of 0.4. The complete series of fully flexible near tangent square well chains is also studied (chains of 2, 4, 8, 12, and 16 particles with intramolecular distances of 0.97). The corresponding states principle applies to most of the systems considered. Critical properties values are reported as obtained from orthobaric densities, surface tensions, and vapor pressures. For the near tangent chains the critical temperatures increase with chain length but the rate of increment tends to zero for the longest chains considered. When the stiffness of the chain increases (intramolecular distance from 1 , 0.6, and 0.4) this saturation effect is either not present or reverses itself. The surface tension increases with the length of the chain while the width of the interface decreases. © 2011 American Institute of Physics
Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces.
Zen, Andrea; Zhelyazov, Delyan; Guidoni, Leonardo
2012-11-13
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).
NASA Astrophysics Data System (ADS)
Ganeshraj, C.; Santhosh, P. N.
2014-10-01
We report first-principles study of structural, electronic, vibrational, dielectric, and elastic properties of Ba2YTaO6, a pinning material in high temperature superconductors (HTS), by using density functional theory. By using different exchange-correlation potentials, the accuracy of the calculated lattice constants of Ba2YTaO6 has been achieved with GGA-RPBE, since many important physical quantities crucially depend on change in volume. We have calculated the electronic band structure dispersion, total and partial density of states to study the band gap origin and found that Ba2YTaO6 is an insulator with a direct band gap of 3.50 eV. From Mulliken population and charge density studies, we conclude that Ba2YTaO6 have a mixed ionic-covalent character. Moreover, the vibrational properties, born effective charges, and the dielectric permittivity tensor have been calculated using linear response method. Vibrational spectrum determined through our calculations agrees well with the observed Raman spectrum, and allows assignment of symmetry labels to modes. We perform a detailed analysis of the contribution of the various infrared-active modes to the static dielectric constant to explain its anisotropy, while electronic dielectric tensor of Ba2YTaO6 is nearly isotropic, and found that static dielectric constant is in good agreement with experimental value. The six independent elastic constants were calculated and found that tetragonal Ba2YTaO6 is mechanically stable. Other elastic properties, including bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and elastic anisotropy ratios are also investigated and found that Poisson's ratio and Young's modulus of Ba2YTaO6 are similar to that of other pinning materials in HTS.
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.
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.
Vibrational properties of disordered solids. Far infrared studies: Performance report
NASA Astrophysics Data System (ADS)
Dutta, J. M.
Presented are results obtained to date and additional results expected by the termination date. A two-beam interferometer was used for the measurements of dielectric properties of various materials which includes the low-loss, birefringent crystal quartz and sapphire, several ceramics, plastics, glasses and semiconductors. Low absorption values for mono-crystalline quartz and sapphire provide a baseline with which to compare results for analogous materials which contain substantial amounts of disorder, that is, fused silica and alumina. The latter materials have losses which have several times that of the monocrystalline samples. Mechanisms which gives rise to such enhanced absorption in materials containing disorder are still largely unidentified. The effect of impurities upon the absorption is also evident. Water-free fused silica (Spectrosil-WF) has less than one-half the absorption loss of a common fused silica. The results obtained for the dielectric properties of Al2O3 materials indicate that single-crystal sapphire has the lowest loss tangent. The best ceramic alumina samples had losses of approximately a factor of 2 larger when compared to sapphire.
NASA Astrophysics Data System (ADS)
Johari, Gyan P.; Andersson, Ove
When subjected to a uniaxial pressure of 0.7 to 1.5GPa, structures of hexagonal and cubic ices at a temperature below 140K collapse and the ordered arrangement of molecules is lost. Another well-known (tetrahedrally bonded and open structure) crystal, SiO, also collapses and become amorphous but at 25-30GPa and 300K. This is known as pressure-induced amorphization of crystals. Here we report, (i) how the vibrational properties, e.g., molar volume V, limiting high frequency permittivity ɛ ∞, ultrasonic sound velocity, and thermal conductivity κ change during the pressure-amorphization, and (ii) how the amorphized ice relaxes to a lower energy state on heating to 140K, and becomes ultraviscous water of dielectric relaxation time of ~1κs at 1κGPa pressure. As the extent of amorphization increases on increasing the pressure to 1.5κGPa, V and κ irreversibly decrease and ɛ ∞ and the ultrasound velocity increase. Amorphization begins at a lower pressure for micron-size ice crystals than for larger crystals. It also begins at a lower pressure at high temperatures of ice. At a fixed pressure and temperature, ice continues to amorphize up to a period of several days according to a stretched exponential kinetics and a pressure- and temperature-dependent rate constant. It is proposed that lattice faults, which are also produced during pressure-deformation of ice cause a distribution of the Born instability pressures, and the amorphization process becomes pressure- and time-dependent. Pressure-induced amorphization of ice at 77K produces kinetically unstable high energy amorphs in the same manner as mechanical deformation of other crystals produces kinetically unstable, high energy amorphs which, on heating, become an ultraviscous liquid. But, in contrast, the ice amorphs are denser than the parent ices, and bulkier than ice VI the stable phase, and ice XII the metastable phase.
The Elastic and Vibrational Properties of Co to 120 GPa
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.
Force distribution affects vibrational properties in hard-sphere glasses.
DeGiuli, Eric; Lerner, Edan; Brito, Carolina; Wyart, Matthieu
2014-12-02
We theoretically and numerically study the elastic properties of hard-sphere glasses and provide a real-space description of their mechanical stability. In contrast to repulsive particles at zero temperature, we argue that the presence of certain pairs of particles interacting with a small force f soften elastic properties. This softening affects the exponents characterizing elasticity at high pressure, leading to experimentally testable predictions. Denoting P(f) ~ f(θ(e)), the force distribution of such pairs and ϕ(c) the packing fraction at which pressure diverges, we predict that (i) the density of states has a low-frequency peak at a scale ω*, rising up to it as D(ω) ~ ω(2+a), and decaying above ω* as D(ω) ~ ω(-a) where a = (1 - θ(e))/(3 + θ(e)) and ω is the frequency, (ii) shear modulus and mean-squared displacement are inversely proportional with ⟨δR²⟩ ~ 1/μ ~ (ϕ(c) - ϕ)(κ), where κ = 2 - 2/(3 + θ(e)), and (iii) continuum elasticity breaks down on a scale ℓ(c) ~ 1/√(δz) ~ (ϕ(c) - ϕ)(-b), where b = (1 + θ(e))/(6 + 2θ(e)) and δz = z - 2d, where z is the coordination and d the spatial dimension. We numerically test (i) and provide data supporting that θ(e) ≈ 0.41 in our bidisperse system, independently of system preparation in two and three dimensions, leading to κ ≈ 1.41, a ≈ 0.17, and b ≈ 0.21. Our results for the mean-square displacement are consistent with a recent exact replica computation for d = ∞, whereas some observations differ, as rationalized by the present approach.
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.
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.
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.
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.
Temporal features of human tendon vibration illusions.
Fuentes, Christina T; Gomi, Hiroaki; Haggard, Patrick
2012-12-01
Muscle spindles provide information about the position and movement of our bodies. One method for investigating spindle signals is tendon vibration. Vibration of flexor tendons can produce illusions of extension, and vibration of extensor tendons can produce illusions of flexion. Here we estimate the temporal resolution and persistence of these illusions. In Experiments 1 and 2, sequences of alternating vibration of wrist flexor and extensor tendons produced position illusions that varied with alternation period. When vibrations alternated at 1 Hz or slower, perceived position at the end of the sequence depended on the last vibration. When vibrations alternated every 0.3 s, perceived position was independent of the last vibration. Experiment 2 verified and extended these results using more trials and concurrent electromyographic recording. Although tendon vibrations sometimes induce reflexive muscle activity, we found no evidence that such activity contributed to these effects. Experiment 3 investigated how long position sense is retained when not updated by current information from spindles. Our first experiments suggested that vibrating antagonistic tendons simultaneously could produce conflicting inputs, leaving position sense reliant on memory of position prior to vibration onset. We compared variability in position sense after different durations of such double vibration. After 12 s of double vibration, variability across trials exceeded levels predicted from vibrations of flexor or extensor tendons alone. This suggests that position sense memory had decayed too much to substitute for the current conflicting sensory information. Together, our results provide novel, quantitative insight into the temporal properties of tendon vibration illusions.
Vibrational dependence of the anisotropic intermolecular potential of Ar-HF
NASA Astrophysics Data System (ADS)
Hutson, Jeremy M.
1992-05-01
A new intermolecular potential for Ar-HF is obtained by fitting to results from high-resolution microwave, far-infrared, and infrared spectroscopy. The new potential, designated H6(4,3,2), is a function of the diatom mass-reduced vibrational quantum number η=(v+ (1)/(2) )/(μHX)1/2 as well as the intermolecular distance R and angle θ, and has 22 adjustable parameters. It reproduces all the available spectroscopic data for levels of Ar-HF correlating with HF, v=0, 1, and 2, and DF, v=0 and 1. The H6(4,3,2) potential is qualitatively similar to previous potentials, with a linear Ar-H-F equilibrium geometry and a secondary minimum at the linear Ar-F-H geometry. Compared to the potential of Nesbitt et al. [J. Chem. Phys. 90, 4855 (1989)], obtained from spectra of Ar-HF (v=1), the H6(4,3,2) potential is rather deeper near the equilibrium geometry (Ar-H-F), but shallower around the secondary minimum (Ar-F-H). The absolute well depth increases by 19 cm-1 between HF v=0 and v=1. The vibrationally averaged induction energy is calculated to be substantially (8.1 cm-1 ) greater for v=1 than for v=0, and is responsible for most of the observed red shift in the complex. Predictions of additional spectroscopic properties that would test the new potential are given, including far-infrared and overtone spectra of Ar-DF and dipole moments of excited states of Ar-HF and Ar-DF.
Van Duzor, Matthew; Mbaiwa, Foster; Wei, Jie; Singh, Tulsi; Mabbs, Richard; Sanov, Andrei; Cavanagh, Steven J; Gibson, Stephen T; Lewis, Brenton R; Gascooke, Jason R
2010-11-07
We present a comprehensive photoelectron imaging study of the O(2)(X (3)Σ(g)(-),v(')=0-6)←O(2)(-)(X (2)Π(g),v(")=0) and O(2)(a (1)Δ(g),v(')=0-4)←O(2)(-)(X (2)Π(g),v(")=0) photodetachment bands at wavelengths between 900 and 455 nm, examining the effect of vibronic coupling on the photoelectron angular distribution (PAD). This work extends the v(')=1-4 data for detachment into the ground electronic state, presented in a recent communication [R. Mabbs, F. Mbaiwa, J. Wei, M. Van Duzor, S. T. Gibson, S. J. Cavanagh, and B. R. Lewis, Phys. Rev. A 82, 011401(R) (2010)]. Measured vibronic intensities are compared to Franck-Condon predictions and used as supporting evidence of vibronic coupling. The results are analyzed within the context of the one-electron, zero core contribution (ZCC) model [R. M. Stehman and S. B. Woo, Phys. Rev. A 23, 2866 (1981)]. For both bands, the photoelectron anisotropy parameter variation with electron kinetic energy, β(E), displays the characteristics of photodetachment from a d-like orbital, consistent with the π(g)(∗) 2p highest occupied molecular orbital of O(2)(-). However, differences exist between the β(E) trends for detachment into different vibrational levels of the X (3)Σ(g)(-) and a (1)Δ(g) electronic states of O(2). The ZCC model invokes vibrational channel specific "detachment orbitals" and attributes this behavior to coupling of the electronic and nuclear motion in the parent anion. The spatial extent of the model detachment orbital is dependent on the final state of O(2): the higher the neutral vibrational excitation, the larger the electron binding energy. Although vibronic coupling is ignored in most theoretical treatments of PADs in the direct photodetachment of molecular anions, the present findings clearly show that it can be important. These results represent a benchmark data set for a relatively simple system, upon which to base rigorous tests of more sophisticated models.
NASA Astrophysics Data System (ADS)
Van Duzor, Matthew; Mbaiwa, Foster; Wei, Jie; Singh, Tulsi; Mabbs, Richard; Sanov, Andrei; Cavanagh, Steven J.; Gibson, Stephen T.; Lewis, Brenton R.; Gascooke, Jason R.
2010-11-01
We present a comprehensive photoelectron imaging study of the O2(X Σg-3,v '=0-6)←O2-(X Π2g,v ″=0) and O2(aΔ1g,v '=0-4)←O2-(X Π2g,v ″=0) photodetachment bands at wavelengths between 900 and 455 nm, examining the effect of vibronic coupling on the photoelectron angular distribution (PAD). This work extends the v'=1-4 data for detachment into the ground electronic state, presented in a recent communication [R. Mabbs, F. Mbaiwa, J. Wei, M. Van Duzor, S. T. Gibson, S. J. Cavanagh, and B. R. Lewis, Phys. Rev. A 82, 011401-R (2010)]. Measured vibronic intensities are compared to Franck-Condon predictions and used as supporting evidence of vibronic coupling. The results are analyzed within the context of the one-electron, zero core contribution (ZCC) model [R. M. Stehman and S. B. Woo, Phys. Rev. A 23, 2866 (1981)]. For both bands, the photoelectron anisotropy parameter variation with electron kinetic energy, β(E ), displays the characteristics of photodetachment from a d-like orbital, consistent with the πg∗ 2p highest occupied molecular orbital of O2-. However, differences exist between the β(E ) trends for detachment into different vibrational levels of the X Σg-3 and a Δ1g electronic states of O2. The ZCC model invokes vibrational channel specific "detachment orbitals" and attributes this behavior to coupling of the electronic and nuclear motion in the parent anion. The spatial extent of the model detachment orbital is dependent on the final state of O2: the higher the neutral vibrational excitation, the larger the electron binding energy. Although vibronic coupling is ignored in most theoretical treatments of PADs in the direct photodetachment of molecular anions, the present findings clearly show that it can be important. These results represent a benchmark data set for a relatively simple system, upon which to base rigorous tests of more sophisticated models.
Bovi, Daniele; Mezzetti, Alberto; Vuilleumier, Rodolphe; Gaigeot, Marie-Pierre; Chazallon, Bertrand; Spezia, Riccardo; Guidoni, Leonardo
2011-12-21
Carotenoids are employed in light-harvesting complexes of dinoflagellates with the two-fold aim to extend the spectral range of the antenna and to protect it from radiation damage. We have studied the effect of the environment on the vibrational properties of the carotenoid peridinin in different solvents by means of vibrational spectroscopies and QM/MM molecular dynamics simulations. Three prototypical solvents were considered: cyclohexane (an apolar/aprotic solvent), deuterated acetonitrile (a polar/aprotic solvent) and methanol (a polar/protic solvent). Thanks to effective normal mode analysis, we were able to assign the experimental Raman and IR bands and to clarify the effect of the solvent on band shifts. In the 1500-1650 cm(-1) region, seven vibrational modes of the polyene chain were identified and assigned to specific molecular vibrations. In the 1700-1800 cm(-1) region a strong progressive down-shift of the lactonic carbonyl frequency is observed passing from cyclohexane to methanol solutions. This has been rationalized here in terms of solvent polarity and solute-solvent hydrogen bond interactions. On the basis of our data we propose a classification of non-equivalent peridinins in the Peridinin-Chlorophyll-Proteins, light-harvesting complexes of dinoflagellates.
NASA Technical Reports Server (NTRS)
Goldsby, Jon C.
2010-01-01
Temperature-dependent elastic properties were determined by establishing continuous flexural vibrations in the material at its lowest resonance frequency of 31tHz. The imaginary part of the complex impedance plotted as a function of frequency and temperature reveals a thermally activated peak, which decreases in magnitude as the temperature increases. Additions of yttria do not degrade the electromechanical in particularly the elastic and anelastic properties of lanthanum titanate. Y2O3/La2Ti2O7 exhibits extremely low internal friction and hence may be more mechanical fatigue-resistant at low strains.
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.
Transverse Vibrations of Tensioned Pipes Conveying Fluid with Time-Dependent Velocity
NASA Astrophysics Data System (ADS)
ÖZ, HALIL RIDVAN; BOYACI, HAKAN
2000-09-01
In this study, the transverse vibrations of highly tensioned pipes with vanishing flexural stiffness and conveying fluid with time-dependent velocity are investigated. Two different cases, the pipes with fixed-fixed end and fixed-sliding end conditions are considered. The time-dependent velocity is assumed to be a harmonic function about a mean velocity. These systems experience a Coriolis acceleration component which renders such systems gyroscopic. The equation of motion is derived using Hamilton's principle and solved analytically by direct application of the method of multiple scales (a perturbation technique). The natural frequencies are found. Increasing the ratio of fluid mass to the total mass per unit length increases the natural frequencies. The principal parametric resonance cases are investigated in detail. Stability boundaries are determined analytically. It is found that instabilities occur when the frequency of velocity fluctuations is close to two times the natural frequency of the constant velocity system. When the velocity fluctuation frequency is close to zero, no instabilities are detected up to the first order of perturbation. Numerical results are presented for the first two modes.
NASA Astrophysics Data System (ADS)
Gajaria, Trupti K.; Dabhi, Shweta D.; Baraiya, Bhumi A.; Mankad, Venu; Jha, Prafulla K.
2017-05-01
A First principles study of structural, vibrational and thermal properties of III-V semiconductor compounds viz. Indium Arsenide (InAs) and Gallium Arsenide (GaAs) are investigated in their wurtzite phase which is normally observed in the case of nanosystems. Phonon dispersion curve, Debye temperature and specific heat behavior for both the compounds are compared and discussed. The present work will have its implication for making devices with tunable properties using InAs and GaAs based heterojuction solar cells.
Layer number dependent optical properties of multilayer hexagonal BN epilayers
NASA Astrophysics Data System (ADS)
Du, X. Z.; Uddin, M. R.; Li, J.; Lin, J. Y.; Jiang, H. X.
2017-02-01
Deep ultraviolet photoluminescence emission spectroscopy has been employed to probe the layer number dependent near band-edge transitions above 5 eV in multilayer hexagonal boron nitride (h-BN) epilayers grown by metal-organic chemical vapor deposition. Two emission lines near 5.30 and 5.47 eV were resolved at 10 K. These two emission lines share similar spectroscopic features, and their energy peak separation is nearly independent of the number of layers. The observed energy separation of ˜172 meV coincides well with the in-plane phonon vibration mode, E2g, having an energy of 1370 cm-1 (˜172 meV). The results suggested that the emission line at ˜5.30 eV and ˜5.47 eV are a donor-acceptor-pair transition and its one E2g phonon replica, respectively. When the number of layers decreases from 100 to 8, the emission peak positions (Ep) of both emission lines blueshifted monotonically, indicating the dimensionality effects on the optical properties of h-BN. The layer number dependence of Ep can be described by an empirical formula, which accounts for the variations of the energy bandgap and activation energies of impurities with the number of layers. The results revealed that the impurity activation energies and the carrier-phonon coupling strength increase as the dimensionality of h-BN scales from thick layer to monolayer, suggesting that it is more difficult to achieve conductivity control through doping in monolayer or few-layer h-BN than in thick h-BN.
Bolinger, Joshua C.; Bixby, Teresa J.; Reid, Philip J.
2005-08-22
We report a series of time-resolved infrared absorption studies on chlorine dioxide (OClO) dissolved in H{sub 2}O, D{sub 2}O, and acetonitrile. Following the photoexcitation at 401 nm, the evolution in optical density for frequencies corresponding to asymmetric stretch of OClO is measured with a time resolution of 120{+-}50 fs. The experimentally determined optical-density evolution is compared with theoretical models of OClO vibrational relaxation derived from collisional models as well as classical molecular-dynamics (MD) studies. The vibrational relaxation rates in D{sub 2}O are reduced by a factor of 3 relative to H{sub 2}O consistent with the predictions of MD. This difference reflects modification of the frequency-dependent solvent-solute coupling accompanying isotopic substitution of the solvent. Also, the geminate-recombination quantum yield for the primary photofragments resulting in the reformation of ground-state OClO is reduced in D{sub 2}O relative to H{sub 2}O. It is proposed that this reduction reflects enhancement of the dissociation rate accompanying vibrational excitation along the asymmetric-stretch coordinate. In contrast to H{sub 2}O and D{sub 2}O, the vibrational-relaxation dynamics in acetonitrile are not well described by the theoretical models. Reproduction of the optical-density evolution in acetonitrile requires significant modification of the frequency-dependent solvent-solute coupling derived from MD. It is proposed that this modification reflects vibrational-energy transfer from the asymmetric stretch of OClO to the methyl rock of acetonitrile. In total, the results presented here provide a detailed description of the solvent-dependent geminate-recombination and vibrational-relaxation dynamics of OClO in solution.
NASA Astrophysics Data System (ADS)
Bolinger, Joshua C.; Bixby, Teresa J.; Reid, Philip J.
2005-08-01
We report a series of time-resolved infrared absorption studies on chlorine dioxide (OClO) dissolved in H2O, D2O, and acetonitrile. Following the photoexcitation at 401 nm, the evolution in optical density for frequencies corresponding to asymmetric stretch of OClO is measured with a time resolution of 120±50fs. The experimentally determined optical-density evolution is compared with theoretical models of OClO vibrational relaxation derived from collisional models as well as classical molecular-dynamics (MD) studies. The vibrational relaxation rates in D2O are reduced by a factor of 3 relative to H2O consistent with the predictions of MD. This difference reflects modification of the frequency-dependent solvent-solute coupling accompanying isotopic substitution of the solvent. Also, the geminate-recombination quantum yield for the primary photofragments resulting in the reformation of ground-state OClO is reduced in D2O relative to H2O. It is proposed that this reduction reflects enhancement of the dissociation rate accompanying vibrational excitation along the asymmetric-stretch coordinate. In contrast to H2O and D2O, the vibrational-relaxation dynamics in acetonitrile are not well described by the theoretical models. Reproduction of the optical-density evolution in acetonitrile requires significant modification of the frequency-dependent solvent-solute coupling derived from MD. It is proposed that this modification reflects vibrational-energy transfer from the asymmetric stretch of OClO to the methyl rock of acetonitrile. In total, the results presented here provide a detailed description of the solvent-dependent geminate-recombination and vibrational-relaxation dynamics of OClO in solution.
NASA Astrophysics Data System (ADS)
Yasuda, N.; Sumita, I.
2013-12-01
Liquefaction is a phenomenon in which the inter-particle contact of a liquid-saturated granular matter is loosened by vibration and as a result, the bulk behaves like a fluid. Vibration resulting from earthquakes as well as impact can cause liquefaction which can manifest in the form of sand boils and mud volcanoes. Other possible consequences of liquefaction are flame structures in sedimentary rocks and peculiar topographic features on Mars. Liquefaction can also occur in a more viscous fluid, such as a magma chamber which may even result in volcanic eruption. Here we conduct an experimental study of liquefaction under a vertical vibration to understand the elementary process of liquefaction and fluid transport. We aim to explore the variety of phenomena which may occur, and to better constrain the conditions which cause these results. An experimental cell (cross section 22.0 mm x 99.4 mm, height 107.6 mm) is filled with glass beads and a liquid (water or glycerin-solution). The lower 33.7 mm is a two-layered granular medium; the upper and lower layers consist of packed beads with a size of 0.05 and 0.2 mm, respectively, such that the upper layer becomes a low-permeability layer. The cell is placed on a vertical shaker which vibrates sinusoidally with an acceleration of 2.0-42.2 m/s^2 and a frequency of 10-50 Hz. Here we describe the results for a water-saturated case. From a series of experiments, we find that as we increase the acceleration, there are 4 regimes of pore water discharge styles; No-change, Percolation, Transitional and Flame (i.e., Rayleigh-Taylor type instability). Under a small acceleration, there is no apparent change in the thickness of the granular medium and the two-layer boundary (No-change). As we increase the acceleration, the two-layered granular medium compacts by expelling the pore-water. First there is no apparent change in the form of the two-layer boundary (Percolation), but for larger accelerations, an instability appears
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.
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.
Immediate effects of whole body vibration on patellar tendon properties and knee extension torque.
Rieder, F; Wiesinger, H-P; Kösters, A; Müller, E; Seynnes, O R
2016-03-01
Reports about the immediate effects of whole body vibration (WBV) exposure upon torque production capacity are inconsistent. However, the changes in the torque-angle relationship observed by some authors after WBV may hinder the measurement of torque changes at a given angle. Acute changes in tendon mechanical properties do occur after certain types of exercise but this hypothesis has never been tested after a bout of WBV. The purpose of the present study was to investigate whether tendon compliance is altered immediately after WBV, effectively shifting the optimal angle of peak torque towards longer muscle length. Twenty-eight subjects were randomly assigned to either a WBV (n = 14) or a squatting control group (n = 14). Patellar tendon CSA, stiffness and Young's modulus and knee extension torque-angle relationship were measured using ultrasonography and dynamometry 1 day before and directly after the intervention. Tendon CSA was additionally measured 24 h after the intervention to check for possible delayed onset of swelling. The vibration intervention had no effects on patellar tendon CSA, stiffness and Young's modulus or the torque-angle relationship. Peak torque was produced at ~70° knee angle in both groups at pre- and post-test. Additionally, the knee extension torque globally remained unaffected with the exception of a small (-6%) reduction in isometric torque at a joint angle of 60°. The present results indicate that a single bout of vibration exposure does not substantially alter patellar tendon properties or the torque-angle relationship of knee extensors.
NASA Technical Reports Server (NTRS)
Levine, R. D.; Bernstein, R. B.
1972-01-01
The essential features of the translational energy dependence or excitation function for two types of endoergic collisional processes are deduced on the basis of information on the inverse, exoergic processes. Microreversibility is conveniently exploited via the symmetric field function, Y(E), which is uniquely determined at a given total energy, E. In the case of the vibrational excitation of diatomic molecules by atomic or molecular impact, use is made of the abundant data on the temperature dependence of the relaxation time.
NASA Astrophysics Data System (ADS)
Zhu, Weihua; Xiao, Heming
2007-12-01
A detailed first-principles study of the structural and vibrational properties of crystalline silver azide under hydrostatic pressure of 0-500 GPa has been performed with density functional theory in the generalized gradient approximation. The crystal structure is relaxed to allow ionic configurations, cell shape, and volume to change without any symmetry constraints. It is found that the silver azide crystal remains orthorhombic structure with Ibam space group for pressures up to 7 GPa, where there is a transition to an I4 /mcm tetragonal symmetry. The lattice parameter and electronic structure are investigated as functions of pressure. The calculated vibrational frequencies at ambient pressure are in agreement with available experimental data. We also discuss the pressure-induced frequency shifts for the internal and lattice modes of silver azide crystal upon compression.
NASA Astrophysics Data System (ADS)
El-Mansy, M. A. M.
2017-08-01
Structural and vibrational spectroscopic studies were performed on indigo carmine (IC) isomers using FT-IR spectral analysis along with DFT/B3LYP method utilizing Gaussian 09 software. GaussView 5 program has been employed to perform a detailed interpretation of vibrational spectra. Simulation of infrared spectra has led to an excellent overall agreement with the observed spectral patterns. Mulliken population analyses on atomic charges, MEP, HOMO-LUMO, NLO, first order hyperpolarizability and thermodynamic properties have been examined by (DFT/B3LYP) method with the SDD basis set level. Density of state spectra (DOS) were calculated using GaussSum 3 at the same level of theory. Molecular modeling approved that DOS Spectra are the most significant tools for differentiating between two IC isomers so far. Moreover, The IC isomers (cis-isomer) have shown an extended applicability for manufacturing both NLO and photovoltaic devices such as solar cells.
NASA Astrophysics Data System (ADS)
Bâldea, Ioan
2017-01-01
Important insight into the charge transfer across interfaces can be gained in situations wherein, for given adsorbate and substrate species, the (fractional) charge state of the adsorbed molecules can be varied in a controlled way. Applied biases can continuously tune the charge of molecules embedded in nanojunctions and/or in electrochemical setups but information on the fractional charges of the corresponding partial oxidized/reduced states cannot be directly accessed in experiments. Here, we present theoretical results revealing that information on the fractional molecular charge can be obtained by monitoring molecular vibrational properties, which can be measured by means of surface enhanced Raman spectroscopy (SERS). To this aim, we performed DFT calculations for the benchmark 1,4-benzenedithiol molecule. The changes in the vibrational frequencies are considerably larger than those recently measured in combined transport-SERS studies on molecular junctions based on fullerene. We believe that this theoretical result is an encouraging message to experimentalists.
Ab initio calculation of vibrational properties of a-Si:H with inner voids
NASA Astrophysics Data System (ADS)
Nakhmanson, S. M.; Drabold, D. A.
1998-05-01
We have performed an ab initio calculation of vibrational properties of hydrogenated amorphous silicon (a-Si:H) using a molecular dynamics method. A Wooten, Winer, Weaire (WWW) 216 atom model for pure amorphous silicon (a-Si) updated by Djordjevic, Thorpe and Wooten has been employed as a ``base'' for our a-Si:H models with voids that were made by removing a cluster of silicon atoms out of the bulk and terminating the resulting dangling bonds with hydrogens. Our calculation shows that the presence of voids leads to localized low energy (30-50 cm-1) states in vibrational spectrum of the system. The nature and localization properies of these states are carefully analysed by various visualization techniques. Web resources: http://www.phy.ohiou.edu/ ĩnakhmans/Professional/Bubbles/bubpr.htm
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.
Bevilacqua, T.J.; Weisman, R.B. )
1993-04-15
The loss of vibrational energy from gas phase [ital T][sub 1] pyrazine molecules has been measured for thermal collisions with helium, argon, H[sub 2], SF[sub 6], and ground state pyrazine. Triplet pyrazine was prepared with a well defined vibrational energy of 5433 cm[sup [minus]1] through [ital S][sub 1][r arrow][ital T][sub 1] intersystem crossing following optical excitation to the 8[ital a][sup 1] level of [ital S][sub 1]. The time-dependent vibrational energy content of the excited pyrazine molecules was then deduced using a recently developed direct'' method involving the kinetics of subsequent [ital T][sub 1][r arrow][ital S][sub 0] intersystem crossing. For each of the collision partners studied, it was possible to find the average energy lost per gas kinetic collision for donor energies ranging from ca. 2000 to 5433 cm[sup [minus]1]. The magnitudes of these energy losses generally increased with the mass and vibrational complexity of the relaxing collision partner. For vibrational energy contents near 5000 cm[sup [minus]1], relaxation of the triplet pyrazine was enhanced by factors of as much as 24 relative to [ital S][sub 0] benzene at a similar vibrational energy. In addition, with all collision partners studied the average energy lost per collision showed appparent threshold behavior near 3000 cm[sup [minus]1], increasing by approximately an order of magnitude as the donor's energy increased from 2500 to 5000 cm[sup [minus]1]. The findings of this first quantitative study of triplet relaxation suggest that collisional vibrational energy transfer from organic triplet states may proceed by mechanisms different from those that dominate ground state relaxation.
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.
Shirhatti, Pranav R; Werdecker, Jörn; Golibrzuch, Kai; Wodtke, Alec M; Bartels, Christof
2014-09-28
We investigated the translational incidence energy (Ei) and surface temperature (Ts) dependence of CO vibrational excitation upon scattering from a clean Au(111) surface. We report absolute v = 0 → 1 excitation probabilities for Ei between 0.16 and 0.84 eV and Ts 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 Ei = 0.16 eV and quickly disappears at higher Ei.
NASA Astrophysics Data System (ADS)
Carmona-Novillo, E.; Campos-Martínez, J.; Hernández, M. I.; Roncero, O.; Villarreal, P.; Delgado Barrio, G.
In this work we explore the application of a time-dependent Hartree (TDH) scheme to study the vibrational predissociation of Ne2I2 van der Waals clusters. The present approach is based on equations of motion extracted from the usual variational principle where the Hamiltonian has been previously represented in a set of diatomic vibrational states. The procedure leads to a set of coupled equations for the different modes on each diabatic state with, however, explicit separation between those modes. The application on a problem that inherently requires long-time propagation is shown to be successful. Calculated lifetimes compare well with previous calculations as well as with available experimental data. A more detailed mechanism, as the breath of the angular mode on the different vibrational channels, is better described.
Moisture dependent physical properties of lathyrus.
Kenghe, Rajendra Narayan; Nimkar, Prabhakar Manohar; Shirkole, Shivanand Shankarrao
2013-10-01
The moisture dependent physical properties of different lathyrus varieties namely NLK-40, Pratik and Ratan were studied at moisture content of 7.33 to 30.29, 6.75 to 29.95 and 7.90 to 30.90% (d.b.), respectively. The grain size, thousand grain weight, angle of repose, grain volume and surface area were found increased linearly. The grain size was found increased from 4.43 to 4.70, 4.96 to 5.32 and 5.08 to 5.49 mm. Thousand grain weight was found increased from 64.6 to 103.5, 69.1 to 105.3 and 85.3 to 125.6 g. The angle repose was increased from 28.3 to 35.4, 29.5 to 35.8 and 26.9 to 33.5°. The grain volume was increased from 9.13 to 10.38,11.73 to 13.24 and 12.22 to 14.15 mm(3) whereas, surface area increased from 54.78 to 62.29, 70.38 to 79.45 and 73.31 to 84.88 mm(2),respectively with the corresponding increase in moisture content, for NLK-40, Pratik and Ratan. The sphericity and porosity increased initially and then found decreased with increase in further moisture content. The bulk density values decreased linearly from 827.5 to 697.2, 851.3 to 726.3 and 856.0 to 727.4 kg/m(3). The true density values were found decreased from 1288.3 to 1074.3, 1324.0 to 1118.4 and 1277.7 to 1102.5 kg/m(3), respectively for these varieties with the corresponding increase in moisture content.
Hu, Tao; Wang, Jiemin; Zhang, Hui; Li, Zhaojin; Hu, Minmin; Wang, Xiaohui
2015-04-21
We present a comparative study on the static and dynamical properties of bare Ti3C2 and T-terminated Ti3C2T2 (T = O, F, OH) monosheets using density functional theory calculations. First, the crystal structures are optimized to be of trigonal configurations (P3[combining macron]m1), which are thermodynamically and dynamically stable. It is demonstrated that the terminations modulate the crystal structures through valence electron density redistribution of the atoms, particularly surface Ti (Ti2) in the monosheets. Second, lattice dynamical properties including phonon dispersion and partial density of states (PDOS) are investigated. Phonon PDOS analysis shows a clear collaborative feature in the vibrations, reflecting the covalent nature of corresponding bonds in the monosheets. In the bare Ti3C2 monosheet, there is a phonon band gap between 400 and 500 cm(-1), while it disappears in Ti3C2O2 and Ti3C2(OH)2 as the vibrations associated with the terminal atoms (O and OH) bridge the gap. Third, both Raman (Eg and A1g) and infrared-active (Eu and A2u) vibrational modes are predicted and conclusively assigned. A comparative study indicates that the terminal atoms remarkably influence the vibrational frequencies. Generally, the terminal atoms weaken the vibrations in which surface Ti atoms are involved while strengthening the out-of-plane vibration of C atoms. Temperature-dependent micro Raman measurements agree with the theoretical prediction if the complexity in the experimentally obtained lamellae for the Raman study is taken into account.
NASA Astrophysics Data System (ADS)
Morioka, Miyuki; Griffin, Michael J.
2010-07-01
Vibration at the feet can contribute to discomfort in many forms of transport and in some buildings. Knowledge of the frequency-dependence of discomfort caused by foot vibration, and how this varies with vibration magnitude, will assist the prediction of discomfort caused by vibration. With groups of 12 seated subjects, this experimental study determined absolute thresholds for the perception of foot vibration and quantified the discomfort caused by vibration at the foot. The study investigated a wide range of magnitudes (from the threshold of perception to levels associated with severe discomfort) over a wide range of frequencies (from 8 to 315 Hz in one-third octave steps) in each of the three orthogonal translational axes (fore-and-aft, lateral, and vertical). The effects of gender and shoes on absolute thresholds for the perception of vertical vibration at the foot were also investigated. Within each of the three axes, the vibration acceleration corresponding to the absolute thresholds for the perception of vibration, and also all contours showing conditions producing equivalent discomfort, were highly frequency-dependent at frequencies greater than about 40 Hz. The acceleration threshold contours were U-shaped at frequencies greater than 80 Hz in all three axes of excitation, suggesting the involvement of the Pacinian channel in vibration perception. At supra-threshold levels, the frequency-dependence of the equivalent comfort contours in each of the three axes was highly dependent on vibration magnitude. With increasing vibration magnitude, the conditions causing similar discomfort across the frequency range approximated towards constant velocity. Thresholds were not greatly affected by wearing shoes or subject gender. The derived frequency weightings imply that no single linear frequency weighting can provide accurate predictions of discomfort caused by a wide range of magnitudes of foot vibration.
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
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
Wu, Yue-Chao; Zhao, Bin; Lee, Soo-Y
2016-02-07
Femtosecond stimulated Raman spectroscopy (FSRS) on the Stokes side arises from a third order polarization, P(3)(t), which is given by an overlap of a first order wave packet, |Ψ2(1)(pu,t)>, prepared by a narrow band (ps) Raman pump pulse, Epu(t), on the upper electronic e2 potential energy surface (PES), with a second order wave packet, <Ψ1(2)(pr(∗),pu,t)|, that is prepared on the lower electronic e1 PES by a broadband (fs) probe pulse, Epr(t), acting on the first-order wave packet. In off-resonant |FSRS, Ψ2(1)(pu,t)> resembles the zeroth order wave packet |Ψ1(0)(t)> on the lower PES spatially, but with a force on |Ψ2(1)(pu,t)> along the coordinates of the reporter modes due to displacements in the equilibrium position, so that <Ψ1(2)(pr(∗),pu,t)| will oscillate along those coordinates thus giving rise to similar oscillations in P(3)(t) with the frequencies of the reporter modes. So, by recovering P(3)(t) from the FSRS spectrum, we are able to deduce information on the time-dependent quantum-mechanical wave packet averaged frequencies, ω̄j(t), of the reporter modes j along the trajectory of |Ψ1 (0)(t)>. The observable FSRS Raman gain is related to the imaginary part of P(3)(ω). The imaginary and real parts of P(3)(ω) are related by the Kramers-Kronig relation. Hence, from the FSRS Raman gain, we can obtain the complex P(3)(ω), whose Fourier transform then gives us the complex P(3)(t) to analyze for ω̄j(t). We apply the theory, first, to a two-dimensional model system with one conformational mode of low frequency and one reporter vibrational mode of higher frequency with good results, and then we apply it to the time-resolved FSRS spectra of the cis-trans isomerization of retinal in rhodopsin [P. Kukura et al., Science 310, 1006 (2005)]. We obtain the vibrational frequency up-shift time constants for the C12-H wagging mode at 216 fs and for the C10-H wagging mode at 161 fs which are larger than for the C11-H wagging mode at 127 fs, i.e., the C11-H
NASA Astrophysics Data System (ADS)
Lee, Myeong Hwa
This thesis presents electronic structure simulations of electron transport across DNA base-pairs for base recognition and analysis of vibrational properties for polyanionic hydrides. The work on DNA base recognition is motivated by a recent experiment to sequence DNA by measuring tunnel conductance when a single stranded DNA molecule passes through a nanopore. An electric circuit is completed when a DNA base and the phosphate backbone form hydrogen bonds with the reader nucleobase and a guanidinium ion, respectively, tethered to either side of metal electrodes. The tunnel conductance has been obtained across DNA base-pairs, across nucleoside-base pairs, and for a complete circuit containing deoxycytidine-monophosphate (dCMP) by computing the complex bandstructure, Fermi level alignment, and current-voltage curve. The results indicate that a complete dCMP circuit has a very low conductance (on the order of fS) while the base-pair has a moderate conductance (on the order of tens of nS). An alternate base readout scheme, which uses a shorter tunneling path, is explored. Electron transport through other organic single molecules is also examined. Examples include the effects of torsion angle between rings, oxidation states, and stretching on the electron transport properties of polyaniline molecules and the effects of molecule-metal contact geometries in alkanedithiol molecules. Additionally, an analysis of vibrational properties is presented to understand the bonding of hydrogen in aluminum and gallium hydrides by computing phonon dispersion curve. Both Al-H and Ga-H stretching mode frequencies are found to be low compared to other hydrides. The weak Al(Ga)-H bond is balanced by Sr(Ba)-H interactions. Finally, the electronic and the vibrational property changes are examined when superconducting MAlSi (M = Ca, Sr, Ba) absorbs hydrogen and forms semiconducting hydrides MAlSiH with hydrogen attached to Al exclusively. While only a minor rearrangement of the metal atoms
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.
Size dependence of magnetorheological properties of cobalt ferrite ferrofluid
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.
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.
van der Post, Sietse T.; Hsieh, Cho-Shuen; Okuno, Masanari; Nagata, Yuki; Bakker, Huib J.; Bonn, Mischa; Hunger, Johannes
2015-01-01
Because of strong hydrogen bonding in liquid water, intermolecular interactions between water molecules are highly delocalized. Previous two-dimensional infrared spectroscopy experiments have indicated that this delocalization smears out the structural heterogeneity of neat H2O. Here we report on a systematic investigation of the ultrafast vibrational relaxation of bulk and interfacial water using time-resolved infrared and sum-frequency generation spectroscopies. These experiments reveal a remarkably strong dependence of the vibrational relaxation time on the frequency of the OH stretching vibration of liquid water in the bulk and at the air/water interface. For bulk water, the vibrational relaxation time increases continuously from 250 to 550 fs when the frequency is increased from 3,100 to 3,700 cm−1. For hydrogen-bonded water at the air/water interface, the frequency dependence is even stronger. These results directly demonstrate that liquid water possesses substantial structural heterogeneity, both in the bulk and at the surface. PMID:26382651
Ab initio structural and vibrational properties of GaAs diamondoids and nanocrystals
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.
Optical and vibrational properties of PbSe nanoparticles synthesized in clinoptilolite
NASA Astrophysics Data System (ADS)
Flores-Valenzuela, J.; Cortez-Valadez, M.; Ramírez-Bon, R.; Arizpe-Chavez, H.; Román-Zamorano, J. F.; Flores-Acosta, M.
2015-08-01
In this work, the optical and vibrational properties of composites based on PbSe semiconductor immersed in a zeolite matrix are reported. The natural zeolite, (clinoptilolite) was used as the host material of PbSe nanoparticles. The method for obtaining these particles is also reported here, which is based on ion exchange processes inside the natural zeolite in alkaline aqueous solution that contains the precursor ions Pb2+ and Se2-. The process of synthesis was conducted temperature, volume, concentration and reaction time of the precursors. The samples were studied by powder X-ray diffraction, TEM (transmission electron microscopy), diffuse reflectance and Raman spectroscopy. The experimental results demonstrate that with this method, the particles with nanometric PbSe sizes were synthesized in the zeolite matrix. Vibrational Raman bands at low wave numbers were detected in these particles by the presence of a shoulder located at 135 cm-1 and a band at around 149 cm-1. The vibrational calculations for small clusters of PbSe at LSDA (Local Spin Density Approximation) level combined with the basis set LANDL2DZ (Los Alamos National Laboratory 2 double ζ), were considered through DFT (Density Functionl Theory). The "breathing" Raman modes located at 119-152 cm-1 were detected for this level of theory.
Silva, A M; Costa, S N; Sales, F A M; Freire, V N; Bezerra, E M; Santos, R P; Fulco, U L; Albuquerque, E L; Caetano, E W S
2015-12-10
The infrared absorption and Raman scattering spectra of the monoclinic P21 l-aspartic acid anhydrous crystal were recorded and interpreted with the help of density functional theory (DFT) calculations. The effect of dispersive forces was taken into account, and the optimized unit cells allowed us to obtain the vibrational normal modes. The computed data exhibits good agreement with the measurements for low wavenumbers, allowing for a very good assignment of the infrared and Raman spectral features. The vibrational spectra of the two lowest energy conformers of the l-aspartic molecule were also evaluated using the hybrid B3LYP functional for the sake of comparison, showing that the molecular calculations give a limited description of the measured IR and Raman spectra of the l-aspartic acid crystal for wavenumbers below 1000 cm(-1). The results obtained reinforce the need to use solid-state calculations to describe the vibrational properties of molecular crystals instead of calculations for a single isolated molecule picture even for wavenumbers beyond the range usually associated with lattice modes (200 cm(-1) < ω < 1000 cm(-1)).
NASA Astrophysics Data System (ADS)
Gratale, Matthew D.; Ma, Xiaoguang; Davidson, Zoey S.; Still, Tim; Habdas, Piotr; Yodh, A. G.
2016-10-01
We measure the vibrational modes and particle dynamics of quasi-two-dimensional colloidal glasses as a function of interparticle interaction strength. The interparticle attractions are controlled via a temperature-tunable depletion interaction. Specifically, the interparticle attraction energy is increased gradually from a very small value (nearly hard-sphere) to moderate strength (˜4 kBT ) , and the variation of colloidal particle dynamics and vibrations are concurrently probed. The particle dynamics slow monotonically with increasing attraction strength, and the particle motions saturate for strengths greater than ˜2 kBT , i.e., as the system evolves from a nearly repulsive glass to an attractive glass. The shape of the phonon density of states is revealed to change with increasing attraction strength, and the number of low-frequency modes exhibits a crossover for glasses with weak compared to strong interparticle attraction at a threshold of ˜2 kBT . This variation in the properties of the low-frequency vibrational modes suggests a new means for distinguishing between repulsive and attractive glass states.
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.
Shaltaf, R. Juwhari, H. K.; Hamad, B.; Khalifeh, J.; Rignanese, G.-M.; Gonze, X.
2014-02-21
Structural, electronic, vibrational, and dielectric properties of LaBGeO{sub 5} with the stillwellite structure are determined based on ab initio density functional theory. The theoretically relaxed structure is found to agree well with the existing experimental data with a deviation of less than 0.2%. Both the density of states and the electronic band structure are calculated, showing five distinct groups of valence bands. Furthermore, the Born effective charge, the dielectric permittivity tensors, and the vibrational frequencies at the center of the Brillouin zone are all obtained. Compared to existing model calculations, the vibrational frequencies are found in much better agreement with the published experimental infrared and Raman data, with absolute and relative rms values of 6.04 cm{sup −1}, and 1.81%, respectively. Consequently, numerical values for both the parallel and perpendicular components of the permittivity tensor are established as 3.55 and 3.71 (10.34 and 12.28), respectively, for the high-(low-)frequency limit.
Gratale, Matthew D; Ma, Xiaoguang; Davidson, Zoey S; Still, Tim; Habdas, Piotr; Yodh, A G
2016-10-01
We measure the vibrational modes and particle dynamics of quasi-two-dimensional colloidal glasses as a function of interparticle interaction strength. The interparticle attractions are controlled via a temperature-tunable depletion interaction. Specifically, the interparticle attraction energy is increased gradually from a very small value (nearly hard-sphere) to moderate strength (∼4k_{B}T), and the variation of colloidal particle dynamics and vibrations are concurrently probed. The particle dynamics slow monotonically with increasing attraction strength, and the particle motions saturate for strengths greater than ∼2k_{B}T, i.e., as the system evolves from a nearly repulsive glass to an attractive glass. The shape of the phonon density of states is revealed to change with increasing attraction strength, and the number of low-frequency modes exhibits a crossover for glasses with weak compared to strong interparticle attraction at a threshold of ∼2k_{B}T. This variation in the properties of the low-frequency vibrational modes suggests a new means for distinguishing between repulsive and attractive glass states.
Experimental and theoretical studies on the structure and vibrational properties of nitropyrazoles
NASA Astrophysics Data System (ADS)
Nageswara Rao, E.; Ravi, P.; Tewari, Surya P.; Venugopal Rao, S.
2013-07-01
We report a theoretical and experimental study on the structure and vibrational properties of pyrazole and its mononitropyrazoles. The infrared (IR) and Raman spectra of pyrazole, N-nitropyrazole, 3-nitropyrazole and 4-nitropyrazole have been recorded in the solid state. To interpret the experimental data, ab initio computations of the vibrational frequencies were carried out using the Gaussian 03 program following the full optimizations at the HF/6-311++G(d,p), B3P86/6-311++G(d,p), B3LYP/6-311++G(d,p) and B3LYP/aug-cc-pVDZ levels. The combined use of experiments and computations allowed a firm assignment of the majority of observed bands for all compounds. The calculated stretching frequencies have been found to be in good agreement with the experimental frequencies. However, the fundamental vibrational frequencies of nitropyrazoles calculated at the B3LYP/aug-cc-pVDZ level are superior compared with those values that are obtained at the HF/311++G(d,p), B3P86/311++G(d,p) and B3LYP/311++G(d,p) levels of theory. The differences in the bond distances and bond angles are confined to the twist of the nitro group that present the greatest deviation from planarity in molecules.
Effect of whole-body vibration on bone properties in aging mice.
Wenger, Karl H; Freeman, James D; Fulzele, Sadanand; Immel, David M; Powell, Brian D; Molitor, Patrick; Chao, Yuh J; Gao, Hong-Sheng; Elsalanty, Mohammed; Hamrick, Mark W; Isales, Carlos M; Yu, Jack C
2010-10-01
Recent studies suggest that whole-body vibration (WBV) can improve measures of bone health for certain clinical conditions and ages. In the elderly, there also is particular interest in assessing the ability of physical interventions such as WBV to improve coordination, strength, and movement speed, which help prevent falls and fractures and maintain ambulation for independent living. The current study evaluated the efficacy of WBV in an aging mouse model. Two levels of vibration--0.5 and 1.5g--were applied at 32Hz to CB57BL/6 male mice (n=9 each) beginning at age 18 months and continuing for 12 weeks, 30 min/day, in a novel pivoting vibration device. Previous reports indicate that bone parameters in these mice begin to decrease substantially at 18 months, equivalent to mid-fifties for humans. Micro-computed tomography (micro-CT) and biomechanical assessments were made in the femur, radius, and lumbar vertebra to determine the effect of these WBV magnitudes and durations in the aging model. Sera also were collected for analysis of bone formation and breakdown markers. Mineralizing surface and cell counts were determined histologically. Bone volume in four regions of the femur did not change significantly, but there was a consistent shift toward higher mean density in the bone density spectrum (BDS), with the two vibration levels producing similar results. This new parameter represents an integral of the conventional density histogram. The amount of high density bone statistically improved in the head, neck, and diaphysis. Biomechanically, there was a trend toward greater stiffness in the 1.5 g group (p=0.139 vs. controls in the radius), and no change in strength. In the lumbar spine, no differences were seen due to vibration. Both vibration groups significantly reduced pyridinoline crosslinks, a collagen breakdown marker. They also significantly increased dynamic mineralization, MS/BS. Furthermore, osteoclasts were most numerous in the 1.5 g group (p≤ 0
NASA Astrophysics Data System (ADS)
Brázdová, Veronika; Ganduglia-Pirovano, M. Verónica; Sauer, Joachim
2004-04-01
We present periodic density-functional calculations within the generalized gradient approximation (Perdew-Wang 91) on structures and vibrational properties of different vanadium oxide aggregates, namely, bulk V2O5 and its (001) surface, as well as thin vanadium oxide films supported by α-alumina. Vanadium is differently coordinated by oxygen in the different systems. The calculated vibrational frequencies of bulk V2O5 are in good agreement with observed IR and Raman frequencies, for stretching modes the rms deviation is 40 cm-1. The calculations for the V2O5(001) surface suggest modifications of previous assignments of high-resolution electron-energy-loss spectroscopy (HREELS) data. In agreement with HREELS, vanadyl frequencies shift to higher wave numbers on surface formation. The calculated frequencies for bulk Al2O3 are systematically lower than the observed IR data (by about 30 cm-1). Models for V2O3 supported on Al2O3 are obtained when in the outermost layers of Al2O3(0001) slabs Al is replaced by V. These films do not show vibrations above 930 cm-1. Oxygen adsorption on top of the vanadium sites on these supported films creates very stable vanadyl groups with binding energies of about 450 kJ/mol (1/2O2). Bond distances, vibrational frequencies, and oxygen binding energies are compared with those of vanadyl groups at the V2O5(001) surface and in (V2O5)n clusters (n=2,4). The relevance of the findings for experiments on vanadia particles supported on alumina is discussed.
Prabhaharan, M; Prabakaran, A R; Srinivasan, S; Gunasekaran, S
2015-03-05
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. Copyright © 2014 Elsevier B.V. All rights reserved.
Electronic and vibrational properties of monolayer and bilayer TaSe2
NASA Astrophysics Data System (ADS)
Dela Cruz, Mack Adrian; Yan, Jia-An
2015-03-01
Distinct from MoS2, two-dimensional atomic crystal of tantalum diselenide (TaSe2) is metallic and exhibits charge-density wave (CDW) transitions. Using density-functional theory, we present a first-principles study of the electronic and vibrational properties of monolayer and bilayer TaSe2 without including the CDW-induced structural distortions. For monolayer 1T-TaSe2, the frequencies of the Raman active modes are 159 cm-1 (Eg) and 226 cm-1 (A1 g), while the Raman-active modes for monolayer 2H-TaSe2 are at 138 cm-1 (E''), 214 cm-1 (E'), and 241 cm-1 (A1'). For bilayer TaSe2, different stackings of monolayer 2H-TaSe2 and 1T-TaSe2 phases have been calculated. Electronic band structures and vibrational properties of four energetically favorable configurations will be presented. Finally, the spin-orbit coupling on the structural and electronic properties will also be discussed. We thank the Towson University Faculty Development and Research Committee (Grant OSPR # 140269), the Fisher College of Science and Mathematics Fisher General Endowment as well as the Undergraduate Research Committee for the support.
NASA Astrophysics Data System (ADS)
Romani, Davide; Márquez, María J.; Márquez, María B.; Brandán, Silvia A.
2015-11-01
In this work, the structural, topological and vibrational properties of an isothiazole derivatives series with antiviral activities in gas and aqueous solution phases were studied by using DFT calculations. The self consistent reaction field (SCRF) method was combined with the polarized continuum (PCM) model in order to study the solvent effects and to predict their reactivities and behaviours in both media. Thus, the 3-mercapto-5-phenyl-4-isothiazolecarbonitrile (I), 3-methylthio-5-phenyl-4-isothiazolecarbonitrile (II), 3-Ethylthio-5-phenyl-4-isothiazolecarbonitrile (III), S-[3-(4-cyano-5-phenyl)isothiazolyl] ethyl thiocarbonate (IV), 5-Phenyl-3-(4-cyano-5-phenylisothiazol-3-yl) disulphanyl-4-isothiazolecarbonitrile (V) and 1,2-Bis(4-cyano-5-phenylisothiazol-3-yl) sulphanyl Ethane (VI) derivatives were studied by using the hybrid B3LYP/6-31G* method. All the properties were compared and analyzed in function of the different R groups linked to the thiazole ring. This study clearly shows that the high polarity of (I) probably explains its elevated antiviral activity due to their facility to traverse biological membranes more rapidly than the other ones while in the (IV) and (V) derivatives the previous hydrolysis of both bonds increasing their antiviral properties inside the cell probably are related to their low S-R bond order values. In addition, the complete vibrational assignments and force constants are presented.
NASA Astrophysics Data System (ADS)
Ilczyszyn, Marek; Godzisz, Dorota; Ilczyszyn, Maria M.
2002-06-01
Betainium perchlorate monohydrate crystal ((CH 3) 3NCH 2COOH)(ClO 4)·H 2O) undergoes a continuous (second order) phase transition at ca. 180 K. X-ray data and vibrational spectroscopy studies at different temperatures are used for description of the phase transition mechanism, as well as of hydrogen bonds formed by water in this molecular system. Perturbation of monomer water by various surroundings (water vapour, low-temperature matrices, solvents, betaine-acid crystals) and properties of triple hydrogen bonds to water oxygen atom are discussed.
Tight binding calculations of vibrational and thermal properties of amorphous silicon
NASA Astrophysics Data System (ADS)
Mehl, Michael; Feldman, Joseph; Papaconstantopoulos, Dimitris; Bernstein, Noam
2006-03-01
By displacing atoms by different amounts and computing atomic forces within the NRL tight binding method we obtain all second order (harmonic) and some third order (anharmonic) coupling constants of a 1000 atom TB-relaxed Wooten CRN model of amorphous silicon. The harmonic force constant results allow us to study various properties including vibrational density of states, dynamic structure factors, specific heat and thermal conductivity within Kubo theory. We shall present results of these applications and compare to experiment and previous work based on the Stillinger Weber potential.
High pressure structural, electronic and vibrational properties of InN and InP
NASA Astrophysics Data System (ADS)
Panchal, J. M.; Joshi, Mitesh; Gajjar, P. N.
2016-03-01
A first-principles plane wave self-consistent method with the Ultrasoftpseudopotential scheme in the framework of density functional theory is performed to study the high pressure structural, electronic and vibrational properties of InX (X = N, P) for the zinc-blende (ZnS/B3), rock-salt (NaCl/B1) and cesium-chloride (CsCl/B2) phases. We also calculate the phase transition pressures among these different phases. Conclusions based on electronic energy band structure, phonon dispersion and phonon density of states at high pressure phases along phase transition regions are outlined.
Temperature dependent terahertz properties of energetic materials
NASA Astrophysics Data System (ADS)
Azad, Abul K.; Whitley, Von H.; Brown, Kathryn E.; Ahmed, Towfiq; Sorensen, Christian J.; Moore, David S.
2016-04-01
Reliable detection of energetic materials is still a formidable challenge which requires further investigation. The remote standoff detection of explosives using molecular fingerprints in the terahertz spectral range has been an evolving research area for the past two decades. Despite many efforts, identification of a particular explosive remains difficult as the spectral fingerprints often shift due to the working conditions of the sample such as temperature, crystal orientation, presence of binders, etc. In this work, we investigate the vibrational spectrum of energetic materials including RDX, PETN, AN, and 1,3-DNB diluted in a low loss PTFE host medium using terahertz time domain spectroscopy (THz-TDS) at cryogenic temperatures. The measured absorptions of these materials show spectral shifts of their characteristic peaks while changing their operating temperature from 300 to 7.5 K. We have developed a theoretical model based on first principles methods, which is able to predict most of the measured modes in 1, 3-DNB between 0.3 to 2.50 THz. These findings may further improve the security screening of explosives.
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.
Using evidence from nanocavities to assess the vibrational properties of external surfaces
NASA Astrophysics Data System (ADS)
Cerofolini, G. F.; Corni, F.; Frabboni, S.; Ottaviani, G.; Romano, E.; Tonini, R.; Narducci, D.
2012-03-01
Internal surfaces of nanocavities are an exceptionally useful laboratory wherein one can spotlight the factors ruling the intricate interplay between morphology and chemistry at silicon surfaces. At the same time, they offer unparalleled opportunities to validate the assignment of vibrational signals of silicon-terminating species under almost ideal experimental conditions. In the case of hydrogen, evidence will be provided of the detailed evolution of H-related species at surfaces depending on their orientation. Also, preliminary results concerning nitrogen at and around nanocavity surfaces will be reported.
NASA Astrophysics Data System (ADS)
Perry, David S.; Miller, Anthony; Amyay, B.; Fayt, A.; Herman, M.
2010-06-01
The link between energy-resolved spectra and time-resolved dynamics is explored quantitatively for acetylene (12C2H2), X1Σg+ with up to 8,600 wn of vibrational energy. This comparison is based on the extensive knowledge of the vibration-rotation energy levels and on the model Hamiltonian used to fit them to high precision. Simulated intensity borrowing features in high resolution absorption spectra and predicted survival probabilities for intramolecular vibrational redistribution (IVR) are first investigated for the ν4+ν5 and ν3 bright states, for J = 2, 30 and 100. The dependence of the results on the rotational quantum number and on the choice of vibrational bright state reflects the interplay of three kinds of off-diagonal resonances: anharmonic, rotational l-type, and Coriolis. The dynamical quantities used to characterize the calculated time-dependent dynamics are the dilution factor φd, the IVR lifetime τIVR, and the recurrence time τrec. For the two bright states ν3+2ν4 and 7ν4, the collisionless dynamics for thermally averaged rotational distributions at T = 27, 270 and 500 K were calculated from the available spectroscopic data. For the 7ν4 bright state, an apparent irreversible decay of is found. In all cases, the model Hamiltonian allows a detailed calculation of the energy flow among all of the coupled zeroth-order vibration-rotation states. B. Amyay, S. Robert, M. Herman, A. Fayt, B. Raghavendra, A. Moudens, J. Thiévin, B. Rowe, and R. Georges, J. Chem. Phys., 131, 114301 (2009).
NASA Astrophysics Data System (ADS)
Johnson, Mark
2006-03-01
Negatively charged water clusters are presently the subject of intense study because of their promise to unravel the surprisingly complex dynamics of the hydrated electron. We focus on the use of vibrational spectroscopy to establish the morphologies and local binding motifs of the water networks that bind an electron. Here we will discuss the rearrangement pathways of the H-bond network in the elementary act of free electron accommodation, where we use argon-mediated population modulation to isolate the geometries of the neutral cluster precursors. We then obtain isomer-selective vibrational spectra of the anions that produced, where we correlate the local binding motifs with the overall electron binding energies. Finally, in the small cluster limit, we reveal how different intramolecular vibrational motions interact with the diffuse electron cloud by analysis of the resulting ``Fano'' lineshapes when vibrations are embedded in the electron continuum. These interactions vary by over an order of magnitude for various ``free OH'' bands. The implications of these observations on the extrapolation to bulk behavior will be considered in light of the trends displayed by the cluster properties up n=30 or so.
Time-dependent fifth-order bands in nominally third-order 2D IR vibrational echo spectra.
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. © 2011 American Chemical Society
Time-Dependent 5th Order Bands in Nominally 3rd Order 2D IR Vibrational Echo Spectra
Thielges, Megan C.; Fayer, Michael D.
2011-01-01
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 5th order contributions to the 2D IR spectra. We report the appearance of 5th order signals in 2D IR spectra of CO bound to the active site of the enzyme cytochrome P450cam with the substrate norcamphor. Two bands with novel time dependences, one on the diagonal and one off-diagonal, are not accounted for by normal 3rd order interactions. These bands are associated with v = 1 to v = 2 vibrational transition frequency. Both bands decay to zero and then grow back in with opposite sign. The diagonal band is positive at short time, decays to zero, reappears with negative sign, before eventually decaying to zero. The off-diagonal band is negative at short time, decays to zero and reappears positive, and then decays to zero. The appearance and time dependence of these bands are characterized. Understanding these 5th 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 5th order bands are reproduced with model calculations that account for the fact that vibrational relaxation from the v = 2 to 1 level is approximately a factor of two faster than from the v = 1 to 0 level. PMID:21648438
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.
NASA Astrophysics Data System (ADS)
Powis, Ivan; Patanen, Minna; Antonsson, Egill; Nicolas, Christophe; Miron, Catalin; Holland, David M. P.
2017-07-01
Vibrational state-resolved photoelectron anisotropy parameters, β , for the X ˜2B1 , B ˜2B2 , and C ˜2B1 state ionizations of bromobenzene have been recorded at photon energies ranging from 20.5 to 94 eV, thus spanning the region of the expected bromine Cooper minimum (CM). The X ˜ state displays no CM and its β value is also independent of vibrational level, in accord with the Franck-Condon approximation. The B ˜ and C ˜ state β values display the CM to differing degrees, but both show a vibrational dependence that extends to energies well below the obvious CM dip. Calculations are presented that replicate these observations. We thus demonstrate a wide-ranging Franck-Condon approximation breakdown detected in the β anisotropy parameter in the absence of any resonance. Measured and calculated vibrational branching ratios for these states are also presented. Although the B ˜ state branching ratios remain constant, in accord with Franck-Condon expectations, the X ˜ and (especially) the C ˜ state ratios display weak, quasilinear variations across the studied range of photon energy, but with no apparent correlation with the CM position.
NASA Astrophysics Data System (ADS)
Aiello, W. A.; Wolfe, C. R.; Little, W. A.
1983-05-01
A simplified vibrating-reed technique for the measurement of the temperature dependence of Young's modulus of small thin samples is described. The vibration of the reed is detected optically rather than with a capacitively coupled electrode as has been used by previous investigators. The optical coupling greatly simplifies the sample stage and electronic circuitry. It is made possible by the use of a microminiature Joule-Thomson-effect refrigerator which mounts directly onto the X-Y stage of a metallurgical microscope. Because of the refrigerator's small size and lack of mechanical vibrations, the high-quality room temperature optics of the microscope can be used to detect the small amplitude vibration of the reed over a wide temperature range. We observe the Curie and Neel points of the magnetic phase transitions of terbium at Tc =221 K and TN =233 K, respectively. In addition, we measure Young's modulus at 280 K to be 5.90×1011 dyn/cm2.
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
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.
Statistics and Properties of Low-Frequency Vibrational Modes in Structural Glasses.
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
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. © 2011 IOP Publishing Ltd
NASA Astrophysics Data System (ADS)
Babkov, L. M.; Baran, J.; Davydova, N. A.; Drozd, D.; Pyshkin, O. S.; Uspenskiy, K. E.
2008-09-01
The effects of a minor chemical modification such as a change in the position of a Br atom within the same phenyl ring on the optical and macroscopic properties of benzophenone derivatives are investigated by spectroscopic and calorimetry methods. More specifically, we have studied IR and Raman spectra of the two isomers of monosubstituted benzophenones: 2-bromobenzophenone (2BrBP) and 4-bromobenzophenone (4BrBP) in the wide spectral and temperature regions. It has been found that the substitution of a Br in an ortho position leads to some changes of the anharmonicity of the ν(C dbnd O) vibrations. Full geometry optimization and vibrational spectra modeling for 2BrBP and 4BrBP isolated molecules have been calculated by the density functional method (B3LYP/6-31+G(d)) using GAUSSIAN'03 software. Quantum-mechanical calculations for the isolated molecules have shown that the shape of 2BrBP molecule is strongly asymmetric in comparison with the shape of 4BrBP molecule. A change in the molecular shape translates into rather different macroscopic properties such as the crystal melting points. Namely, the melting point of 2BrBP (318 K) was found to be lower than that of 4BrBP isomorphs (358 K). Moreover, 2BrBP exhibits a large reluctance to crystallize, while 4BrBP crystallizes immediately below the melting point as a liquid is cooled.
Yan, Zhi; Jiang, Liying
2017-01-26
Piezoelectric nanomaterials (PNs) are attractive for applications including sensing, actuating, energy harvesting, among others in nano-electro-mechanical-systems (NEMS) because of their excellent electromechanical coupling, mechanical and physical properties. However, the properties of PNs do not coincide with their bulk counterparts and depend on the particular size. A large amount of efforts have been devoted to studying the size-dependent properties of PNs by using experimental characterization, atomistic simulation and continuum mechanics modeling with the consideration of the scale features of the nanomaterials. This paper reviews the recent progresses and achievements in the research on the continuum mechanics modeling of the size-dependent mechanical and physical properties of PNs. We start from the fundamentals of the modified continuum mechanics models for PNs, including the theories of surface piezoelectricity, flexoelectricity and non-local piezoelectricity, with the introduction of the modified piezoelectric beam and plate models particularly for nanostructured piezoelectric materials with certain configurations. Then, we give a review on the investigation of the size-dependent properties of PNs by using the modified continuum mechanics models, such as the electromechanical coupling, bending, vibration, buckling, wave propagation and dynamic characteristics. Finally, analytical modeling and analysis of nanoscale actuators and energy harvesters based on piezoelectric nanostructures are presented.
Yan, Zhi; Jiang, Liying
2017-01-01
Piezoelectric nanomaterials (PNs) are attractive for applications including sensing, actuating, energy harvesting, among others in nano-electro-mechanical-systems (NEMS) because of their excellent electromechanical coupling, mechanical and physical properties. However, the properties of PNs do not coincide with their bulk counterparts and depend on the particular size. A large amount of efforts have been devoted to studying the size-dependent properties of PNs by using experimental characterization, atomistic simulation and continuum mechanics modeling with the consideration of the scale features of the nanomaterials. This paper reviews the recent progresses and achievements in the research on the continuum mechanics modeling of the size-dependent mechanical and physical properties of PNs. We start from the fundamentals of the modified continuum mechanics models for PNs, including the theories of surface piezoelectricity, flexoelectricity and non-local piezoelectricity, with the introduction of the modified piezoelectric beam and plate models particularly for nanostructured piezoelectric materials with certain configurations. Then, we give a review on the investigation of the size-dependent properties of PNs by using the modified continuum mechanics models, such as the electromechanical coupling, bending, vibration, buckling, wave propagation and dynamic characteristics. Finally, analytical modeling and analysis of nanoscale actuators and energy harvesters based on piezoelectric nanostructures are presented. PMID:28336861
Singh, Swapnil; Singh, Harshita; Srivastava, Anubha; Tandon, Poonam; Sinha, Kirti; Bharti, Purnima; Kumar, Sudhir; Kumar, Padam; Maurya, Rakesh
2014-11-11
In the present work, a detailed conformational study of cladrin (3-(3,4-dimethoxy phenyl)-7-hydroxychromen-4-one) has been done by using spectroscopic techniques (FT-IR/FT-Raman/UV-Vis/NMR) and quantum chemical calculations. The optimized geometry, wavenumber and intensity of the vibrational bands of the cladrin in ground state were calculated by density functional theory (DFT) employing 6-311++G(d,p) basis sets. The study has been focused on the two most stable conformers that are selected after the full geometry optimization of the molecule. A detailed assignment of the FT-IR and FT-Raman spectra has been done for both the conformers along with potential energy distribution for each vibrational mode. The observed and scaled wavenumber of most of the bands has been found to be in good agreement. The UV-Vis spectrum has been recorded and compared with calculated spectrum. In addition, 1H and 13C nuclear magnetic resonance spectra have been also recorded and compared with the calculated data that shows the inter or intramolecular hydrogen bonding. The electronic properties such as HOMO-LUMO energies were calculated by using time-dependent density functional theory. Molecular electrostatic potential has been plotted to elucidate the reactive part of the molecule. Natural bond orbital analysis was performed to investigate the molecular stability. Non linear optical property of the molecule have been studied by calculating the electric dipole moment (μ) and the first hyperpolarizability (β) that results in the nonlinearity of the molecule.
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.
Vibration-based specklegram fiber sensor for measurement of properties of liquids
NASA Astrophysics Data System (ADS)
Fujiwara, Eric; Wu, Yu Tzu; Suzuki, Carlos Kenichi
2012-12-01
A specklegram fiber sensor for the measurement of properties of liquids is proposed. The laser speckle field formed at the output of a multimode fiber is modulated by a vibrating microbending transducer. Once the transducer is placed in vessel filled by the sample, the frequency response of the specklegrams can be correlated to the properties of the liquid. The system was applied on the measurement of the mass and viscosity of water and ethanol samples, by processing the inner product of speckle patterns with artificial neural networks. The sensor provided measurements with absolute error lower than 0.5 g and 0.1 mPa s on the prediction of mass and viscosity, respectively, with potential application on the determination of the concentration of liquid mixtures.
NASA Astrophysics Data System (ADS)
Scolfaro, L. M. R.; Leite Alves, H. W.; Borges, P. D.; Garcia, J. C.; da Silva, E. F., Jr.
2014-10-01
The semiconductor oxides SnO2, HfO2, ZrO2, TiO2 and SrTiO3 are interesting materials for applications as high-K dielectric gate materials in silicon-based devices and spintronics, among others. Here we review our theoretical work about the structural, electronic and vibrational properties of these oxides in their most stable structural phases, including dielectric properties as derived from the electronic structure taking into account the lattice contribution. Finally, we address the recent role played by the presence of transition metal atoms in semiconductor oxides, considering in particular SnO2 as an example in forming diluted magnetic alloys.
NASA Astrophysics Data System (ADS)
Biffi, Carlo Alberto; Bassani, P.; Tuissi, A.; Carnevale, M.; Lecis, N.; LoConte, A.; Previtali, B.
2012-12-01
Shape memory alloys (SMAs) are very interesting smart materials not only for their shape memory and superelastic effects but also because of their significant intrinsic damping capacity. The latter is exhibited upon martensitic transformations and especially in martensitic state. The combination of these SMA properties with the mechanical and the lightweight of fiberglass-reinforced polymer (FGRP) is a promising solution for manufacturing of innovative composites for vibration suppression in structural applications. CuZnAl sheets, after laser patterning, were embedded in a laminated composite between a thick FGRP core and two thin outer layers with the aim of maximizing the damping capacity of the beam for passive vibration suppression. The selected SMA Cu66Zn24Al10 at.% was prepared by vacuum induction melting; the ingot was subsequently hot-and-cold rolled down to 0.2 mm thickness tape. The choice of a copper alloy is related to some advantages in comparison with NiTiCu SMA alloys, which was tested for the similar presented application in a previous study: lower cost, higher storage modulus and consequently higher damping properties in martensitic state. The patterning of the SMA sheets was performed by means of a pulsed fiber laser. After the laser processing, the SMA sheets were heat treated to obtain the desired martensitic state at room temperature. The transformation temperatures were measured by differential scanning calorimetry (DSC). The damping properties were determined, at room temperature, on full-scale sheet, using a universal testing machine (MTS), with cyclic tensile tests at different deformation amplitudes. Damping properties were also determined as a function of the temperature on miniature samples with a dynamical mechanical analyzer (DMA). Numerical modeling of the laminated composite, done with finite element method analysis and modal strain energy approaches, was performed to estimate the corresponding total damping capacity and then
NASA Astrophysics Data System (ADS)
Appalakondaiah, S.; Vaitheeswaran, G.; Lebègue, S.
2013-05-01
We report a detailed theoretical study of the structural and vibrational properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave pseudopotential code with either the local density approximation, the generalized gradient approximation, or with a correction to include van der Waals interactions. Our calculated equilibrium lattice parameters and volume using a dispersion correction are found to be in reasonable agreement with the experimental results. Also, our calculations reproduce the experimental trends in the structural properties at high pressure. We found a discontinuity in the bond length, bond angles, and also a weakening of hydrogen bond strength in the pressure range from 10 to 12 GPa, picturing the structural transition from phase I to phase II. Moreover, we predict the elastic constants of solid nitromethane and find that the corresponding bulk modulus is in good agreement with experiments. The calculated elastic constants show an order of C11> C22 > C33, indicating that the material is more compressible along the c-axis. We also calculated the zone center vibrational frequencies and discuss the internal and external modes of this material under pressure. From this, we found the softening of lattice modes around 8-11 GPa. We have also attempted the quasiparticle band structure of solid nitromethane with the G0W0 approximation and found that nitromethane is an indirect band gap insulator with a value of the band gap of about 7.8 eV with G0W0 approximation. Finally, the optical properties of this material, namely the absorptive and dispersive part of the dielectric function, and the refractive index and absorption spectra are calculated and the contribution of different transition peaks of the absorption spectra are analyzed. The static dielectric constant and refractive indices along the three inequivalent crystallographic directions indicate that this material
Nonlinear size-dependent longitudinal vibration of carbon nanotubes embedded in an elastic medium
NASA Astrophysics Data System (ADS)
Fernandes, R.; El-Borgi, S.; Mousavi, S. M.; Reddy, J. N.; Mechmoum, A.
2017-04-01
In this paper, we study the longitudinal linear and nonlinear free vibration response of a single walled carbon nanotube (CNT) embedded in an elastic medium subjected to different boundary conditions. This formulation is based on a large deformation analysis in which the linear and nonlinear von Kármán strains and their gradient are included in the expression of the strain energy and the velocity and its gradient are taken into account in the expression of the kinetic energy. Therefore, static and kinetic length scales associated with both energies are introduced to model size effects. The governing motion equation along with the boundary conditions are derived using Hamilton's principle. Closed-form solutions for the linear free vibration problem of the embedded CNT rod are first obtained. Then, the nonlinear free vibration response is investigated for various values of length scales using the method of multiple scales.
NASA Astrophysics Data System (ADS)
Yan, Jiaxue
Honeycomb structures are widely used in many areas for their material characteristics such as high strength-to-weight ratio, stiffness-to-weight, sound transmission, and other properties. Honeycomb structures are generally constructed from periodically spaced tessellations of unit cells. It can be shown that the effective stiffness and mass properties of honeycomb are controlled by the local geometry and wall thickness of the particular unit cells used. Of particular interest are regular hexagonal (6-sided) honeycomb unit cell geometries which exhibit positive effective Poisson's ratio, and modified 6-sided auxetic honeycomb unit cells with Poisson's ratio which is effectively negative; a property not found in natural materials. One important honeycomb meta-structure is sandwich composites designed with a honeycomb core bonded between two panel layers. By changing the geometry of the repetitive unit cell, and overall depth and material properties of the honeycomb core, sandwich panels with different vibration and acoustic properties can be designed to shift resonant frequencies and improve intensity and Sound Transmission Loss (STL). In the present work, a honeycomb finite element model based on beam elements is programmed in MATLAB and verified with the commercial finite element software ABAQUS for frequency extraction and direct frequency response analysis. The MATLAB program was used to study the vibration and acoustic properties of different kinds of honeycomb sandwich panels undergoing in-plane loading with different incident pressure wave angles and frequency. Results for the root mean square intensity IRMS based on normal velocity on the transmitted side of the panel measure vibration magnitude are reported for frequencies between 0 and 1000 Hz. The relationship between the sound transmission loss computed with ABAQUS and the inverse of the intensity of surface velocity is established. In the present work it is demonstrated that the general trend between the
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.
Rate-dependent spallation properties of tantalum
Johnson, J.N.; Hixson, R.S.; Tonks, D.L.; Zurek, A.K.
1995-09-01
Spallation experiments are conducted on high-purity tantalum using VISAR instrumentation for impact stresses of 9.5 GPa and 6.0 GPa. The high-amplitude experiment exhibits very rapid initial spall separation, while the low-amplitude shot is only slightly above the threshold for void growth and thus exhibits distinct rate-dependent spallation behavior. These experiments are analyzed in terms of simple tensile fracture criteria, a standard rate-dependent void-growth model, and a rate-dependent void growth model in which the expected plastic volume strain makes no contribution to the relaxation of the mean stress. Recovery tests and VISAR measurements suggest an additional resistance to spallation that follows the rapid coalescence of voids; this effect is termed the secondary spall resistance and is due to the convoluted nature of the spall plane and the resulting interlocking fracture pattern that is developed and for which the stress remains unrelieved until the spall planes have separated several hundred microns.
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.
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.
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.
Couteau, B; Hobatho, M C; Darmana, R; Brignola, J C; Arlaud, J Y
1998-04-01
Frequency analysis of long bones has been investigated as a tool to assess bone quality or integrity. The objective of the present paper was to develop a three-dimensional finite element model of a fresh human femur with geometrical and mechanical properties derived from quantitative computer tomography images. This model was then exercised and the results were compared to those obtained from a vibration analysis technique. The percent relative error between the numerically and experimentally derived results was found about 4%. Finally, the influence of mechanical properties on the resonant spectre was studied. The results exhibit the limitations of the vibrational technique to detect slight material changes.
Ben Ahmed, A; Feki, H; Abid, Y; Boughzala, H; Minot, C
2010-01-01
This paper presents the results of our calculations on the geometric parameters, vibrational spectra and hyperpolarizability of a non-linear optical material L-histidine chloride monohydrate. Due to the lack of sufficiently precise information on geometric parameters available in literature, theoretical calculations were preceded by re-determination of the crystal X-ray structure. Single crystal of L-histidine chloride monohydrate has been growing by slow evaporation of an aqueous solution at room temperature. The compound crystallizes in the non-Centro-symmetric space group P2(1)2(1)2(1) of orthorhombic system. IR spectrum has been recorded in the range [400-4000 cm(-1)]. All the experimental vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our calculations. The optimized geometric bond lengths and bond angles obtained by using DFT//B3LYP/6-31G (d) method show a good agreement with the experimental data. The calculated vibrational spectra are in well agreement with the experimental one. To investigate microscopic second-order non-linear optical NLO behavior of the examined complex, the electric dipole mu, the polarizability alpha and the hyperpolarizability beta were computed using DFT//B3LYP/6-31G (d) method. The time-dependent density functional theory (TD-DFT) was employed to descript the molecular electron structure of the title compound using the B3LYP/6-31G (d) method. According to our calculations, L-histidine chloride monohydrate exhibits non-zero beta value revealing microscopic second-order NLO behavior. Copyright 2009 Elsevier B.V. All rights reserved.
NASA Astrophysics Data System (ADS)
Ahmed, A. Ben; Feki, H.; Abid, Y.; Boughzala, H.; Minot, C.
2010-01-01
This paper presents the results of our calculations on the geometric parameters, vibrational spectra and hyperpolarizability of a non-linear optical material L-histidine chloride monohydrate. Due to the lack of sufficiently precise information on geometric parameters available in literature, theoretical calculations were preceded by re-determination of the crystal X-ray structure. Single crystal of L-histidine chloride monohydrate has been growing by slow evaporation of an aqueous solution at room temperature. The compound crystallizes in the non-Centro-symmetric space group P2 12 12 1 of orthorhombic system. IR spectrum has been recorded in the range [400-4000 cm -1]. All the experimental vibrational bands have been discussed and assigned to normal mode or to combinations on the basis of our calculations. The optimized geometric bond lengths and bond angles obtained by using DFT//B3LYP/6-31G (d) method show a good agreement with the experimental data. The calculated vibrational spectra are in well agreement with the experimental one. To investigate microscopic second-order non-linear optical NLO behavior of the examined complex, the electric dipole μ, the polarizability α and the hyperpolarizability β were computed using DFT//B3LYP/6-31G (d) method. The time-dependent density functional theory (TD-DFT) was employed to descript the molecular electron structure of the title compound using the B3LYP/6-31G (d) method. According to our calculations, L-histidine chloride monohydrate exhibits non-zero β value revealing microscopic second-order NLO behavior.
NASA Astrophysics Data System (ADS)
Arefi, Mohammad; Zenkour, Ashraf M.
2017-09-01
In this paper, size-dependent free vibration analysis of a sandwich nanoplate is presented. The sandwich nanoplate is including an elastic nano core and two piezo-electro-magnetic face-sheets as sensor and actuator actuated by electric and magnetic potentials. The sandwich nanoplate is resting on visco-Pasternak's foundation. Hamilton's principle is employed to derive the governing equations of motion based on Kirchhoff plate and nonlocal elasticity theory. The numerical results are presented to study the influence of important parameters of the problem such as applied electric and magnetic potentials, nonlocal parameter and visco-Pasternak's parameters. Furthermore, the influence of various boundary conditions is discussed on the vibration characteristics of the sandwich nanoplate.
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.
Optical, vibrational, and structural properties of GeSn alloys on Si
NASA Astrophysics Data System (ADS)
Zollner, S.; Edwards, N. V.; Duda, E.; Tolle, J.; Taraci, J.; McCartney, M. R.; Menendez, J.; Wolf, G.; Smith, D. J.; Kouvetakis, J.
2002-03-01
UHV-CVD growth based on a deuterium-stabilized Sn hydride and digermane produces Ge-Sn alloys with tunable band gaps and potential applications in infrared optoelectronics. Metastable alloys of Ge-Sn are created on Si (001) and exhibit superior thermal stability and crystallinity despite the 17% lattice mismatch between the constituent elements. Composition, crystal and electronic structure, and optical and vibrational properties are characterized by Rutherford backscattering, low-energy SIMS, high resolution TEM, x-ray diffraction, as well as Raman, ellipsometry, and infrared spectroscopies. Electron diffraction reveals epitaxial layers with lattice constants between those of Ge and Sn. X-ray diffraction shows well defined (002n) Bragg reflections, and rocking curves indicate a tightly aligned spread of the crystal mosaics. The Raman spectra show Ge-Ge and Sn-Ge vibrations with frequencies consistent with random tetrahedral alloys. Resonance Raman spectra indicate a E1 band gap reduction relative to Ge, consistent with a decrease of the E2 critical point seen in spectroscopic ellipsometry. Infrared transmission spectra of the GeSn films on Si indicate an increase of the absorption with increasing Sn content, consistent with a decrease of the direct gap.
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.
First principles study of the vibrational, dielectric and thermal properties of SrClF
NASA Astrophysics Data System (ADS)
Lv, Zhen-Long; Cui, Hong-Ling; Li, Xiao-Hong; Wang, Hui; Ji, Guang-Fu
2017-03-01
SrClF is an important optical crystal and has many technological applications. In this work, vibrational, dielectric and thermal properties of SrClF were investigated by density functional perturbation calculation. The calculated Born effective charges are close to their nominal ionic charges, revealing the ionic characteristic of SrClF. Group theory analysis indicates that there are two Eu and A2u infrared modes at the Brillouin zone center of SrClF. The LO-TO splitting of these infrared modes were calculated and discussed and their vibrational modes were sketched. Static dielectric constants were studied, which show that SrClF has a larger ionic dielectric contribution than its electrons. Its birefringence was calculated and the infrared reflectance spectra were simulated, which can be used to explain the experimental findings. Based on the computed phonon dispersion curves, the lattice heat capacity, the Grüneisen parameter and the thermal expansion coefficient as functions of temperature were predicted.
NASA Astrophysics Data System (ADS)
Kürkçüoğlu, Güneş Süheyla; Kiraz, Fulya Çetinkaya; Sayın, Elvan
2015-10-01
The heteronuclear tetracyanonickelate(II) complexes of the type [M(etim)Ni(CN)4]n (hereafter, abbreviated as M-Ni-etim, M = Mn(II), Fe(II) or Co(II); etim = 1-ethylimidazole, C5H8N2) were prepared in powder form and characterized by FT-IR and Raman spectroscopy, powder X-ray diffraction (PXRD), thermal (TG; DTG and DTA), and elemental analysis techniques. The structures of these complexes were elucidated using vibrational spectra and powder X-ray diffraction patterns with the peak assignment to provide a better understanding of the structures. It is shown that the spectra are consistent with a proposed crystal structure for these compounds derived from powder X-ray diffraction measurements. Vibrational spectra of the complexes were presented and discussed with respect to the internal modes of both the etim and the cyanide ligands. The C, H and N analyses were carried out for all the complexes. Thermal behaviors of these complexes were followed using TG, DTG and DTA curves in the temperature range 30-700 °C in the static air atmosphere. The FT-IR, Raman spectra, thermal and powder X-ray analyses revealed no significant differences between the single crystal and powder forms. Additionally, electrical and magnetic properties of the complexes were investigated. The FT-IR and Raman spectroscopy, PXRD, thermal and elemental analyses results propose that these complexes are similar in structure to the Hofmann-type complexes.
NASA Astrophysics Data System (ADS)
Lau, Kah Chun; Deshpande, Mrinalini; Pati, Ranjit; Pandey, Ravindra
The equilibrium geometries, electronic and vibrational properties, and static polarizability of B24, B -24, and B +24 clusters are reported here. First-principles calculations based on density functional theory predict the staggered double-ring configuration to be the ground state for B24, B -24, and B +24, in contrast to the quasi-planar structure observed in small neutral and ionized Bn clusters with n ≤ 15. Furthermore, the (4 × B6) tubular structure is found to be relatively stable in comparison to the 3D cage structure. The presence of delocalized π and multicentered σ bonds appears to be the cause of the stability of the double-ring and tubular isomers. For the ground state of B24, the lower and upper bound of the electron affinity is 2.67 and 2.81 eV, respectively, and the vertical ionization potential is 6.88 eV. Analysis of the frequency spectrum of the double-ring and tubular isomers reveals the characteristic vibrational modes typically observed in carbon nanotubes. The corresponding IR spectrum also reflects the presence of some of these characteristic modes in the neutral and ionized B24, suggesting that double-ring and tubular structures can be considered as the building blocks of boron nanotubes. Content:text/plain; charset="UTF-8"
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.
NASA Astrophysics Data System (ADS)
Shi, Yulei; Zhang, Zhiyuan; Jiang, Wanrun; Wang, Zhigang
2017-09-01
The hydrogen bond (H-bond) in organic-water molecules is essential in nature, and it present unique properties distinct from those in pure water or organic clusters. Combining with the charge-transfer and energy decomposition analyses, we investigated the penetrating molecular-orbitals in glycine-water clusters, which give evidences of the covalent-like characteristics of H-bonds in this system. Besides, the infrared spectral features provide a rare opportunity to discover the exceedingly-evident redshifts of symmetric stretching modes (Symst) in water on forming H-bond, in contrast to the slightly-redshifted asymmetric stretching modes (Asyst) in water. To explain these intriguing behaviors, we further analyzed the nuclear vibrating patterns, which clearly reveal that H-bond retains two unexpected effects on nuclear motions in water: (i) Intensifying donor Symst, and (ii) Inhibiting donor Asyst. Furthermore, we also quantified the impact of anharmonic quantum fluctuations on each hydrogen bond. For the stretching modes involved in H-bonds, red shifts up to more than one hundred wave numbers are observed under anharmonic vibration, explicitly indicating the increased 'covalency' of H-bonds. These finds shed light on the essential understanding of H-bonding comprehensively, and should provide incentives for future experimental studies.
Kürkçüoğlu, Güneş Süheyla; Kiraz, Fulya Çetinkaya; Sayın, Elvan
2015-10-05
The heteronuclear tetracyanonickelate(II) complexes of the type [M(etim)Ni(CN)4]n (hereafter, abbreviated as M-Ni-etim, M=Mn(II), Fe(II) or Co(II); etim=1-ethylimidazole, C5H8N2) were prepared in powder form and characterized by FT-IR and Raman spectroscopy, powder X-ray diffraction (PXRD), thermal (TG; DTG and DTA), and elemental analysis techniques. The structures of these complexes were elucidated using vibrational spectra and powder X-ray diffraction patterns with the peak assignment to provide a better understanding of the structures. It is shown that the spectra are consistent with a proposed crystal structure for these compounds derived from powder X-ray diffraction measurements. Vibrational spectra of the complexes were presented and discussed with respect to the internal modes of both the etim and the cyanide ligands. The C, H and N analyses were carried out for all the complexes. Thermal behaviors of these complexes were followed using TG, DTG and DTA curves in the temperature range 30-700 °C in the static air atmosphere. The FT-IR, Raman spectra, thermal and powder X-ray analyses revealed no significant differences between the single crystal and powder forms. Additionally, electrical and magnetic properties of the complexes were investigated. The FT-IR and Raman spectroscopy, PXRD, thermal and elemental analyses results propose that these complexes are similar in structure to the Hofmann-type complexes.
CF₃CF₂N=S(F)CF₃: vibrational spectra and conformational properties.
Robles, Norma L; Oberhammer, Heinz; Mews, Rüdiger; Cutin, Edgardo H
2014-05-05
The structural, conformational, and configurational properties of 1,1,1-trifluoro-N-(1,1,2,2,2-pentafluoroethyl) methanesulfinimidoyl fluoride, CF3CF2N=S(F)CF3 have been studied by vibrational spectroscopy [IR (vapor) and Raman (liquid)] and quantum chemical calculations [B3LYP, MP2 and B3PW91 levels of theory (using the 6-311+G(d) and 6-311+G(2df) basis sets). According to these theoretical approximations, CF3CF2N=S(F)CF3 might be found in the gas phase as a mixture of a favoured anticlinal form (C-N bond anticlinal with respect to the C-S-F bisector angle) and a less abundant syn conformer showing C1 symmetry as well (ΔG°≈1.5 kcal mol(-1)). However, corresponding vibrational modes for these conformers show only small shifts which would not allow confidently detecting the rather small contribution of this second form in the experimental spectra.
Dynamical properties of LiI.D2O. II. Vibrational modes and disordering effects
NASA Astrophysics Data System (ADS)
Migliardo, P.; Romano, G. F.; Aliotta, F.; Bartolotta, A.; di Marco, G.
1987-12-01
The vibrational dynamics of α-phase lithium iodide monodeuterate (LID) is investigated by Raman scattering as a function of temperature. A simple model is presented in order to explain the linkage between the D2O reorientation and the Li+ hopping motion in the superionic α form. The internal O-D stretching and D2O bending regions are analyzed, within this model, by a suitable deconvolution of the symmetric lines. Spectral contributions that might originate from two possible polarization states of the D2O molecule are discovered. Raman spectra of the melt, both in the polarized (VV) and depolarized (VH) geometries, are also presented. The experimental data reveal that the melt, in spite of stronger anharmonicity effects, exhibits the same local order which is found in the α phase. Furthermore, a measurement performed at a fixed temperature (T=-70 °C) as a function of time shows a dependence of the spectral features on time, which confirms the existence of a structural phase transition towards an orthorhombic β form, as also suggested by neutron diffraction data. The low-frequency translational region shows the characteristic broad features of a density of vibrational states both in the α phase and in the melt, thus confirming the highly cooperative nature of the dynamics of the system.
Dabbs, Nicole C; Black, Christopher D; Garner, John C
2016-10-01
Determining muscle contractile properties following exercise is critical in understanding neuromuscular function. Following high intensity training, individuals often experience exercise induced muscle damage (EIMD). The purpose of this investigation was to determine the effect of whole-body vibration (WBV) on muscle contractile properties following EIMD. Twenty-seven females volunteered for 7 sessions and were randomly assigned to a treatment or control group. Muscle contractile properties were assessed via voluntary torque (VT), peak twitch torque (TT), time to reach peak torque, half relaxation time of twitch torque, percent activation (%ACT), rate of rise (RR), rate of decline (RD), mean and peak electromyography during maximum voluntary isometric contraction. Two testing sets were collected each day, consisting of pre measures followed by WBV or control and post measures. A mixed factor analysis of variance was conducted for each variable. %ACT measures found baseline being less than day 1 in both measures in the control group. TT was found to be greater in the control group compared to WBV group. TT and VT baseline measures were greater than all other time points. RR showed control group had higher values than WBV group. These results indicate that WBV following EIMD had some positive effects on muscle contractile properties. Copyright © 2016 Elsevier Ltd. All rights reserved.
Time dependent thermal properties of disordered solids
NASA Astrophysics Data System (ADS)
Ochiai, Moyuru
2009-04-01
In experiments, the entropy of glass is measured by heat flow, and this leads the fact that the entropy determined by cooling and heating shows respectively lower and upper bounds of the entropy defined by statistical thermodynamics. This report presents a new theoretical approach by stochastic theory to the above phenomenon obtained by experiments of glass and makes clear the relation between calorimetric entropy and statistical mechanical one caused by the non-equilibrium process of a glass state with heat exchange. The method shown here can be applied not only so-called glass but also disordered solids. In this theory, a master equation used in non-equilibrium statistical mechanics is basic. Furthermore, a canonical distribution of fluctuations extended to the time-dependent case and detailed balance equation are the key of our theory.
Jaquet, Ralph; Khoma, Mykhaylo V
2017-09-21
On the basis of first-principles, the influence of nonadiabatic effects on the vibrational bound states of H3(+) has been investigated using distance-dependent reduced masses and only one single potential energy surface. For these new vibrational calculations, potentials based on explicitly correlated wave functions are used where, in addition, adiabatic corrections and relativistic contributions are taken into account. For the first time, several different fully distance-dependent reduced mass surfaces in three dimensions have been incorporated in the vibrational calculations.
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.
Temperature Dependent Frictional Properties of Crustal Rocks
NASA Astrophysics Data System (ADS)
Mitchell, Erica Kate
In this dissertation, I study the effects of temperature on frictional properties of crustal rocks at conditions relevant to earthquake nucleation. I explore how temperature affects fault healing after an earthquake. I present results from slide-hold-slide experiments on Westerly granite that show that frictional healing rate increases slightly and shear strength increases with temperature. Based on our results, if the effects of temperature are neglected, fault strength could be under-predicted by as much as 10 percent. I use finite element numerical experiments to show that our frictional healing data can be explained by increases in contact area between viscoelastic rough surfaces. I investigate the influence of temperature on the transition from seismogenic slip to aseismic creep with depth in continental crust. I present results from velocity-stepping and constant load-point velocity experiments on Westerly granite conducted at a wide range of temperatures. I construct a numerical model incorporating the rate-state friction equations to estimate the values of (a-b) that provide the best fit to the stick-slip data. I find that sliding becomes more unstable ((a-b) < 0) with temperature up to the maximum temperature tested, 600 ºC. This contradicts a traditional view that the deep limit to seismicity in continental upper crust is caused by a transition to stable creep ((a-b) > 0) in granite at temperatures above ˜350 ºC. These results may help explain the occurrence of anomalously deep earthquakes found in areas of active extension and convergence. I explore the frictional properties of gabbro at conditions corresponding to slow slip events in subduction zones. I present results from experiments on gabbro conducted at low effective normal stress and temperatures between 20-600 ºC. I find that (a-b) decreases with temperature based on direct measurements and numerical modeling. I conclude that the occurrence of slow slip events at the base of the seismogenic
NASA Astrophysics Data System (ADS)
Hafizi, Roohollah; Hashemifar, S. Javad; Alaei, Mojtaba; Jangrouei, MohammadReza; Akbarzadeh, Hadi
2016-12-01
In this paper, we employ an evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structures of stoichiometric (WS2)n nano-clusters (n = 1 - 9), within three different exchange-correlation functionals. Our results suggest that n = 5 and 8 are possible candidates for the low temperature magic sizes of WS2 nano-clusters while at temperatures above 500 Kelvin, n = 7 exhibits a comparable relative stability with n = 8. The electronic properties and energy gap of the lowest energy isomers were computed within several schemes, including semilocal Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals, hybrid B3LYP functional, many body based DFT+GW approach, ΔSCF method, and time dependent DFT calculations. Vibrational spectra of the lowest lying isomers, computed by the force constant method, are used to address IR spectra and thermal free energy of the clusters. Time dependent density functional calculation in a real time domain is applied to determine the full absorption spectra and optical gap of the lowest energy isomers of the WS2 nano-clusters.
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.
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.
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
Vibrational properties of Cu(100)-c(2×2)-Pd surface and subsurface alloys
NASA Astrophysics Data System (ADS)
Sklyadneva, I. Yu.; Rusina, G. G.; Chulkov, E. V.
2003-07-01
Using interaction potentials from the embedded-atom method we investigated the structural and vibrational properties of a Cu(100)-c(2×2)-Pd surface alloy and an underlayer c(2×2) alloy with a mixed CuPd second layer. The calculated surface phonon frequencies are in agreement with the experimental values obtained by electron energy-loss spectroscopy. From the calculated local phonon densities of states we find that surface effects are most pronounced in the first two layers for both systems studied. The results also indicate a very strong Pd-Cu bonding accompanied by a weaker bonding of the Cu surface atoms to their nearest neighbors. This has considerable influence on the surface phonon frequencies.
Pressure effect on structural and vibrational properties of Y-substituted BiFeO3
NASA Astrophysics Data System (ADS)
Wu, Yu-Jie; Qin, Zhen-Xing; Chen, Xiao-Kun; Zhang, Jing; Liu, Jing; Wu, Zhigang; Chen, Xiao-Jia
2013-09-01
The structural and vibrational properties of 5% Y-substituted BiFeO3 under pressure have been investigated using synchrotron x-ray diffraction (SXRD) and Raman scattering measurements. At a pressure below 30.3 GPa, distinct changes in the Raman spectra and SRXD pattern show evidence for one pressure-induced structural transition from the polar rhombohedral R3c phase to the nonpolar orthorhombic Pnma phase commencing at 3.6 and completed at 7.2 GPa, where there is a region of phase coexistence between the R3c and Pnma phases. At a higher pressure of 40.8 GPa, another phase transition from orthorhombic to cubic is observed accompanied by the insulator-metal transition. Our data do not suggest the pressure-induced re-entrance of ferroelectricity in the model multiferroic Bi0.95Fe0.05O3 in the pressure range studied.
Pressure effect on structural and vibrational properties of Y-substituted BiFeO3.
Wu, Yu-Jie; Qin, Zhen-Xing; Chen, Xiao-Kun; Zhang, Jing; Liu, Jing; Wu, Zhigang; Chen, Xiao-Jia
2013-09-11
The structural and vibrational properties of 5% Y-substituted BiFeO3 under pressure have been investigated using synchrotron x-ray diffraction (SXRD) and Raman scattering measurements. At a pressure below 30.3 GPa, distinct changes in the Raman spectra and SRXD pattern show evidence for one pressure-induced structural transition from the polar rhombohedral R3c phase to the nonpolar orthorhombic Pnma phase commencing at 3.6 and completed at 7.2 GPa, where there is a region of phase coexistence between the R3c and Pnma phases. At a higher pressure of 40.8 GPa, another phase transition from orthorhombic to cubic is observed accompanied by the insulator-metal transition. Our data do not suggest the pressure-induced re-entrance of ferroelectricity in the model multiferroic Bi0.95Fe0.05O3 in the pressure range studied.
Pressure effect on structural and vibrational properties of Sm-substituted BiFeO3
NASA Astrophysics Data System (ADS)
Wu, Yu-Jie; Chen, Xiao-Kun; Zhang, Jing; Liu, Jing; Xiao, Wan-Sheng; Wu, Zhigang; Chen, Xiao-Jia
2013-10-01
The structural and vibrational properties of 5% Sm-substituted BiFeO3 under pressure are investigated using synchrotron X-ray diffraction and Raman scattering measurements. The results yield the pressure-induced structural phase transitions from the polar R3c phase to the orthorhombic Pnma phase commencing at 3.9 and being complete at 7.6 GPa, where there is a region of the coexistence of the R3c and Pnma phases. This structural transition is companied by the ferroelectric-paraelectric transition for the Sm-substituted BiFeO3. We find that the Sm substitution leads to lower transition pressure compared to that of the pure BiFeO3 system due to the substitution-induced chemical pressure. Our results do not suggest the pressure-induced reentrance of ferroelectricity in the model multiferroic BiFeO3 in the pressure range studied.
Structural, electronic and vibrational properties of lanthanide monophosphide at high pressure
Panchal, J. M.; Joshi, Mitesh; Gajjar, P. N.
2016-05-06
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.
Ab initio study of optical and vibrational properties of Ni3C
NASA Astrophysics Data System (ADS)
Golivand, Mohammad Bagher; Boochani, Arash; Akhtar, Arsalan; Torkashvand, Maryam; Karimian, Nashmyl
2017-01-01
The structural, electronic, optical and vibrational properties of Ni3C have been studied by density functional theory (DFT) framework with first-principles study. The obtained structural parameters are in good agreement with other works. The electronic study demonstrates metallic behavior of Ni3C since it has no energy gap at Fermi level. The optical parameters such as real and imaginary dielectric functions, loss function, conductivity, reflection, refraction indexes and absorption coefficients are studied. The phonon investigations confirm that the Ni3C bulk is dynamically stable and carbon has a major role in optical spectrum of the material at infrared region. Finally, the T3 behavior of Cv at low temperatures is obtained, as expected.
Filipecka, Katarzyna; Miedziński, Rafał; Sitarz, Maciej; Filipecki, Jacek; Makowska-Janusik, Małgorzata
2017-04-05
The Raman, MIR and UV-vis spectroscopy have been used to characterize Omafilcon A material constructing the one of the Proclear family contact lenses. The Omafilcon A is hydrogel material composed of 2-hydroxyethyl methacrylate (HEMA) and 2-methacryloyloxyethyl phosphorylcholine (PC) polymers crosslinked with ethyleneglycol dimethacrylate (EGDMA). Vibrational and electronic properties of the Omafilcon A material were also investigated by quantum chemical calculations. Experimentally obtained Raman, MIR and optical spectra were compared to the theoretical ones calculated applying RHF and DFT methodology. The quantum chemical calculations were performed for isolated monomers of lenses compounds as well as for their dimers and trimers to elucidate the effect of Omafilcon A polymerization and the role of an individual components.
NASA Astrophysics Data System (ADS)
Filipecka, Katarzyna; Miedziński, Rafał; Sitarz, Maciej; Filipecki, Jacek; Makowska-Janusik, Małgorzata
2017-04-01
The Raman, MIR and UV-vis spectroscopy have been used to characterize Omafilcon A material constructing the one of the Proclear family contact lenses. The Omafilcon A is hydrogel material composed of 2-hydroxyethyl methacrylate (HEMA) and 2-methacryloyloxyethyl phosphorylcholine (PC) polymers crosslinked with ethyleneglycol dimethacrylate (EGDMA). Vibrational and electronic properties of the Omafilcon A material were also investigated by quantum chemical calculations. Experimentally obtained Raman, MIR and optical spectra were compared to the theoretical ones calculated applying RHF and DFT methodology. The quantum chemical calculations were performed for isolated monomers of lenses compounds as well as for their dimers and trimers to elucidate the effect of Omafilcon A polymerization and the role of an individual components.
Abral, Hairul; Putra, Genda J; Asrofi, Mohammad; Park, Ji-Won; Kim, Hyun-Joong
2018-01-01
This article reports effect of vibration duration of high ultrasound applied to bio-composite while gelatinized on its properties. The bio-composite consists of mixing of both the tapioca starch based bioplastic and oil palm empty fruit bunch (OPEFB) fibers with high volume fraction. Gelatinization of the bio-composite sample was poured into a rectangular glass mold placed then in an ultrasonic bath with 40kHz, and 250watt in different duration for 0, 15, 30, 60min respectively. The results show that vibration during gelatinization has changed the characterisation of the bio-composite. SEM photograph displayed different fracture surface of tensile sample. For vibration duration of 60min, tensile strength (TM), and tensile modulus (TM) was improved to 64.4, 277.4%, respectively, meanwhile strain was decreased to 35.1% in comparison without vibration. Fourier Transform Infrared Spectroscopy (FTIR), and XRD diffraction of the bio-composite has changed due to various vibration duration. Moisture absorption of the vibrated bio-composite was lower than that of the untreated one. Copyright © 2017 Elsevier B.V. All rights reserved.
Fonari, A; Corbin, N S; Vermeulen, D; Goetz, K P; Jurchescu, O D; McNeil, L E; Bredas, J L; Coropceanu, V
2015-12-14
We establish a reliable quantum-mechanical approach to evaluate the vibrational properties of donor-acceptor molecular crystals. The anthracene-PMDA (PMDA = pyromellitic dianhydride) crystal, where anthracene acts as the electron donor and PMDA as the electron acceptor, is taken as a representative system for which experimental non-resonance Raman spectra are also reported. We first investigate the impact that the amount of nonlocal Hartree-Fock exchange (HFE) included in a hybrid density functional has on the geometry, normal vibrational modes, electronic coupling, and electron-vibrational (phonon) couplings. The comparison between experimental and theoretical Raman spectra indicates that the results based on the αPBE functional with 25%-35% HFE are in better agreement with the experimental results compared to those obtained with the pure PBE functional. Then, taking αPBE with 25% HFE, we assign the vibrational modes and examine their contributions to the relaxation energy related to the nonlocal electron-vibration interactions. The results show that the largest contribution (about 90%) is due to electron interactions with low-frequency vibrational modes. The relaxation energy in anthracene-PMDA is found to be about five times smaller than the electronic coupling.
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.
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.
Mort, Brendan C; Autschbach, Jochen
2006-08-09
Vibrational corrections (zero-point and temperature dependent) of the H-D spin-spin coupling constant J(HD) for six transition metal hydride and dihydrogen complexes have been computed from a vibrational average of J(HD) as a function of temperature. Effective (vibrationally averaged) H-D distances have also been determined. The very strong temperature dependence of J(HD) for one of the complexes, [Ir(dmpm)Cp*H2]2 + (dmpm = bis(dimethylphosphino)methane) can be modeled simply by the Boltzmann average of the zero-point vibrationally averaged JHD of two isomers. For this complex and four others, the vibrational corrections to JHD are shown to be highly significant and lead to improved agreement between theory and experiment in most cases. The zero-point vibrational correction is important for all complexes. Depending on the shape of the potential energy and J-coupling surfaces, for some of the complexes higher vibrationally excited states can also contribute to the vibrational corrections at temperatures above 0 K and lead to a temperature dependence. We identify different classes of complexes where a significant temperature dependence of J(HD) may or may not occur for different reasons. A method is outlined by which the temperature dependence of the HD spin-spin coupling constant can be determined with standard quantum chemistry software. Comparisons are made with experimental data and previously calculated values where applicable. We also discuss an example where a low-order expansion around the minimum of a complicated potential energy surface appears not to be sufficient for reproducing the experimentally observed temperature dependence.
Size-dependent vibration and bending analyses of the piezomagnetic three-layer nanobeams
NASA Astrophysics Data System (ADS)
Arefi, Mohammed; Zenkour, Ashraf M.
2017-03-01
Vibration and electro-magneto-elastic bending analysis of a three-layer nanobeam with a nanocore and two piezomagnetic face sheets are studied in this paper. Timoshenko model of beam as well as nonlocal magneto-electro-elastic relations are used for analysis of this problem. The nanoface sheets are subjected to applied electric and magnetic potentials. The nanobeam rests on Winkler-Pasternak foundation. Electric and magnetic potentials are assumed as combination of linear function along the thickness direction that reflects applied electric and magnetic potentials and a cosine function that satisfies boundary conditions. Numerical results of this problem investigate the effect of some important parameters of nanobeam, such as nonlocal parameter, applied electric and magnetic potentials, and parameters of foundation on the vibration and magneto-electro-mechanical bending behaviors of the problem.
Gorbunov, Roman D; Kosov, Daniil S; Stock, Gerhard
2005-06-08
Various aspects of the ab initio-based parametrization of an exciton model of amide I vibrations in peptides are discussed. Adopting "glycine dipeptide" (Ac-Gly-NHCH3) as a simple building-block model that describes the vibrational interaction between two peptide units, we perform comprehensive quantum-chemical calculations to investigate the effect and importance of the level of theory, the choice of local coordinates, and the localization method. A solvent continuum model description turns out important to obtain planar CONH peptide units when a full geometry optimization (which is necessary to obtain the correct frequencies) is performed. To study the conformational dependence of the amide I vibrations, we calculate (phi,psi) maps of the local-mode frequencies and couplings. Performing conformational averages of the (phi,psi) maps with respect to the most important peptide conformational states in solution (alpha, beta, P(II), and C5), we discuss the relation between these measurable quantities and the corresponding conformation of the peptide. Finally, the transferability of these maps to dipeptides with hydrophilic and hydrophobic side chains as well as to tripeptides with charged end groups is investigated.
Role of Quantum Vibrations on the Structural, Electronic, and Optical Properties of 9-Methylguanine.
Law, Yu Kay; Hassanali, Ali A
2015-11-05
In this work, we report theoretical predictions of the UV-absorption spectra of 9-methylguanine using time dependent density functional theory (TDDFT). Molecular dynamics simulations of the hydrated DNA base are peformed using an empirical force field, Born-Oppenheimer ab initio molecular dynamics (AIMD), and finally path-integral AIMD to understand the role of the underlying electronic potential, solvation, and nuclear quantum vibrations on the absorption spectra. It is shown that the conformational distributions, including hydrogen bonding interactions, are perturbed by the inclusion of nuclear quantum effects, leading to significant changes in the total charge and dipole fluctuations of the DNA base. The calculated absorption spectra using the different sampling protocols shows that the inclusion of nuclear quantum effects causes a significant broadening and red shift of the spectra bringing it into closer agreement with experiments.
Dependence of local sound vibration on time frequency in a monolithic array transducer
Saiga, N.; Suzuki, T.
1982-02-01
An approach of increasing spatial resolution in a monolithic array transducer was carried out which utilized the thickness vibration at frequencies slightly lower than the resonance band. At those frequencies, the optical probing manifested that an usual spatial impulse response shifted into a more sharp and monotonously damping one with a peak amplitude comparable to those in resonance. An actual imaging as a receiving array demonstrated the improvement of spatial resolution and the high uniformity of image contrast.
Koradecka, D
1981-01-01
Investigations of the threshold of vibratory sensibility were carried out in 90 subjects searching for its relation to age, sex, hand and finger tested. It was found that this sensibility to vibrations of 15 and 31 HZ frequencies was higher in women than in men, in the right hand than in the left one, and in blind subjects than in those with normal vision. On the other hand, in the frequency range from 62 to 500 Hh the vibratory sensibility threshold was higher in women, blind subjects with good vision and in the left hand. In boys the threshold of the vibration sensibility was slightly lower than in men. No differences were found between the vibratory sensibility threshold in the fingertips of the 2nd, 3rd, and 4th fingers of both hands. Application of the stimulus at increasing frequency and intensity was accepted as the best method of determining the threshold of vibratory sensibility. The optimal temperature of the vibrating rod was accepted to be 303.2 K (30 degrees C) and the optimal pressure exerted by it was about 1 N (100g).
Efficiency of vibrational sounding in parasitoid host location depends on substrate density.
Fischer, S; Samietz, J; Dorn, S
2003-10-01
Parasitoids of concealed hosts have to drill through a substrate with their ovipositor for successful parasitization. Hymenopteran species in this drill-and-sting guild locate immobile pupal hosts by vibrational sounding, i.e., echolocation on solid substrate. Although this host location strategy is assumed to be common among the Orussidae and Ichneumonidae there is no information yet whether it is adapted to characteristics of the host microhabitat. This study examined the effect of substrate density on responsiveness and host location efficiency in two pupal parasitoids, Pimpla turionellae and Xanthopimpla stemmator (Hymenoptera: Ichneumonidae), with different host-niche specialization and corresponding ovipositor morphology. Location and frequency of ovipositor insertions were scored on cylindrical plant stem models of various densities. Substrate density had a significant negative effect on responsiveness, number of ovipositor insertions, and host location precision in both species. The more niche-specific species X. stemmator showed a higher host location precision and insertion activity. We could show that vibrational sounding is obviously adapted to the host microhabitat of the parasitoid species using this host location strategy. We suggest the attenuation of pulses during vibrational sounding as the energetically costly limiting factor for this adaptation.
Universal relation for size dependent thermodynamic properties of metallic nanoparticles.
Xiong, Shiyun; Qi, Weihong; Cheng, Yajuan; Huang, Baiyun; Wang, Mingpu; Li, Yejun
2011-06-14
The previous model on surface free energy has been extended to calculate size dependent thermodynamic properties (i.e., melting temperature, melting enthalpy, melting entropy, evaporation temperature, Curie temperature, Debye temperature and specific heat capacity) of nanoparticles. According to the quantitative calculation of size effects on the calculated thermodynamic properties, it is found that most thermodynamic properties of nanoparticles vary linearly with 1/D as a first approximation. In other words, the size dependent thermodynamic properties P(n) have the form of P(n) = P(b)(1 -K/D), in which P(b) is the corresponding bulk value and K is the material constant. This may be regarded as a scaling law for most of the size dependent thermodynamic properties for different materials. The present predictions are consistent literature values.
Crupi, Vincenza; Longo, Francesca; Majolino, Domenico; Venuti, Valentina
2005-10-15
In order to explore the influence of cation substitution on the vibrational dynamics of water molecules in zeolites, the evolution of structural properties of the O-H stretching band of water in fully hydrated Na-A and Mg-exchanged A zeolites has been studied, for different percentages of induced ion exchange, by Fourier transform infrared attenuated total reflection spectroscopy as a function of temperature. The differences revealed in the O-H stretching band shapes have been accounted by fitting the spectra as a sum of four components, corresponding to water molecules exhibiting different types of hydrogen bonding. The dependencies of the relative intensities, peak wave numbers, and bandwidths of the resolved components on temperature and Mg2+ content have been discussed. Evidence of the "structure-maker" role played by a zeolitic surface on physisorbed water, systematically enhanced by increasing the percentage of induced ion exchange, is given in the whole explored temperature range.
NASA Astrophysics Data System (ADS)
Alling, B.; Körmann, F.; Grabowski, B.; Glensk, A.; Abrikosov, I. A.; Neugebauer, J.
2016-06-01
We study the impact of lattice vibrations on magnetic and electronic properties of paramagnetic bcc and fcc iron at finite temperature, employing the disordered local moments molecular dynamics (DLM-MD) method. Vibrations strongly affect the distribution of local magnetic moments at finite temperature, which in turn correlates with the local atomic volumes. Without the explicit consideration of atomic vibrations, the mean local magnetic moment and mean field derived magnetic entropy of paramagnetic bcc Fe are larger compared to paramagnetic fcc Fe, which would indicate that the magnetic contribution stabilizes the bcc phase at high temperatures. In the present study we show that this assumption is not valid when the coupling between vibrations and magnetism is taken into account. At the γ -δ transition temperature (1662 K), the lattice distortions cause very similar magnetic moments of both bcc and fcc structures and hence magnetic entropy contributions. This finding can be traced back to the electronic densities of states, which also become increasingly similar between bcc and fcc Fe with increasing temperature. Given the sensitive interplay of the different physical excitation mechanisms, our results illustrate the need for an explicit consideration of vibrational disorder and its impact on electronic and magnetic properties to understand paramagnetic Fe. Furthermore, they suggest that at the γ -δ transition temperature electronic and magnetic contributions to the Gibbs free energy are extremely similar in bcc and fcc Fe.
Protocol dependence of mechanical properties in granular systems.
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.
1987-03-31
2.2.2 Dissociative Excitation of Carbon Dioxide .. ..... .. 15 2.2.3 Vibrational Exchange with N2(v). .... ....... .. 18 2.2.4 Quenching of Metastable...Excitation of Carbon Dioxide As shown in Figures 1-2 and 2-2 the ambient CO2 concentration exceeds that of CO by about a factor of 3 at 100 kin, equals the...ASSESSEMENT OF EXCITATION MECHANSIMS AND TEMPORAL DEPENDENCIES OF INFRAREO RADIATION FROM VIBbRATIONALLY EXCITEO CARBON MONOXIDE AND OZONE IN EXCEDE
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.
Elastic and Vibrational Properties of FeO to 100 GPa
NASA Astrophysics Data System (ADS)
Diamond, M. R.; Wicks, J. K.; Jackson, J. M.; Sturhahn, W.; Zhang, D.
2012-12-01
The large chemical, density, and dynamical contrasts associated with the juxtaposition of a liquid iron-dominant alloy and silicates at the core-mantle boundary (CMB) are associated with a rich range of complex seismological features. Seismic heterogeneity at this boundary includes small patches of anomalously low sound velocities, called ultralow-velocity zones (ULVZs). Their small size (5 to 40 km thick) and depth (~2800 km) present unique challenges for seismic characterization and geochemical interpretation. Previous research has indicated iron-rich (Mg,Fe)O may be present near the CMB and play a major role in the evolution of this boundary layer. The fact that (Mg,Fe)O has enhanced stability and a high density also indicate the likelihood of its existence near Earth's core-mantle boundary. However, there are few constraints on the sound velocities and thermodynamic properties of iron end-member (Mg,Fe)O, namely wüstite or FeO, at conditions approaching those of the CMB. We determined the equation of state, sound velocities, and thermodynamic properties related to the Fe-participating lattice vibrations of FeO using x-ray diffraction and nuclear resonant scattering techniques up to 100 GPa at 300 K. The experiments were conducted using diamond-anvil cells and powdered 57Fe-enriched FeO. Powder x-ray diffraction experiments were conducted using neon as a pressure medium (and marker) and ruby as an additional pressure marker at the Advanced Light Source of Lawrence Berkeley National Laboratory, California. By observing the 2-theta values of the x-ray reflections of FeO, we determined the volume of the sample for each pressure. By combining these results with nuclear resonant scattering measurements on FeO at the Advanced Photon Source of Argonne National Laboratory, we constrain the elasticity, vibrational properties, and spin state of FeO up to 100 GPa. These results represent a step towards understanding the complete thermodynamic properties of FeO under the
Universal size dependence of the physical properties of nanomaterials
NASA Astrophysics Data System (ADS)
Eremin, E. N.; Yurov, V. M.; Guchenko, S. A.; Laurynas, V. Ch
2017-06-01
Dimensional analysis of the experimentally observed dependence of the physical properties of nanoparticles, nanofilms and nanomaterials showed that there is a universal equation that accurately describes the observed size effects. It is shown that the size factor is also a universal value and is determined only by the atomic structure of the nanomaterial. Discovered universal relationships enable us to calculate the physical properties (mechanical, electrical, magnetic, thermal, etc.) of small particles and thin films based on knowledge of the properties of bulk materials.
AlN Bandgap Temperature Dependence from its Optical Properties
2008-06-07
In the present work we report on the AlN gap energy temperature dependence studied through the optical properties of high-quality large bulk AlN...evolution of these features up to room temperature and inferred the gap energy temperature dependence using the exciton binding energy obtained by our group in the past.
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.
Role of disorder in determining the vibrational properties of mass-spring networks
NASA Astrophysics Data System (ADS)
Nie, Yunhuan; Tong, Hua; Liu, Jun; Zu, Mengjie; Xu, Ning
2017-06-01
By introducing four fundamental types of disorders into a two-dimensional triangular lattice separately, we determine the role of each type of disorder in the vibration of the resulting mass-spring networks. We are concerned mainly with the origin of the boson peak and the connection between the boson peak and the transverse Ioffe-Regel limit. For all types of disorders, we observe the emergence of the boson peak and Ioffe-Regel limits. With increasing disorder, the boson peak frequency ω BP , transverse Ioffe-Regel frequency ω IR T , and longitudinal Ioffe-Regel frequency ω IR L all decrease. We find that there are two ways for the boson peak to form: developing from and coexisting with (but remaining independent of) the transverse van Hove singularity without and with local coordination number fluctuation. In the presence of a single type of disorder, ω IR T ≥ ω BP , and ω IR T ≈ ω BP only when the disorder is sufficiently strong and causes spatial fluctuation of the local coordination number. Moreover, if there is no positional disorder, ω IR T ≈ ω IR L . Therefore, the argument that the boson peak is equivalent to the transverse Ioffe-Regel limit is not general. Our results suggest that both local coordination number and positional disorder are necessary for the argument to hold, which is actually the case for most disordered solids such as marginally jammed solids and structural glasses. We further combine two types of disorders to cause disorder in both the local coordination number and lattice site position. The density of vibrational states of the resulting networks resembles that of marginally jammed solids well. However, the relation between the boson peak and the transverse Ioffe-Regel limit is still indefinite and condition-dependent. Therefore, the interplay between different types of disorders is complicated, and more in-depth studies are required to sort it out.
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).
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.
Ab Initio Investigation of Vibrational, Optical and Thermodynamics Properties of Yttrium Arsenide
NASA Astrophysics Data System (ADS)
Kansara, Shivam; Singh, Deobrat; Gupta, Sanjeev K.; Sonvane, Yogesh
2017-10-01
The paper reports structural, electronic, vibrational, optical, and thermodynamic properties of the cubic structure of yttrium arsenide (YAs) calculated by density functional calculations. The calculated lattice constant and electronic band gap are 6.445 Å and 2.49 eV (direct band gap at Γ point), respectively. The stability of the cubic structure of YAs is also confirmed by phonon dispersion curve. The refractive index using the complex dielectric function of cubic YAs is 2.57 in the near-ultraviolet region. The thermodynamic properties are based on the function of temperature, which is investigated using the quasi-harmonic approximation and show that the heat capacity has been become constant above room temperature at 400 K which concludes the maximum stability of phase. Our theoretical results show that the absorption spectrum of YAs has a possible application for future devices in the near-ultraviolet region as an inner layer coating under UV absorbers, which is the main interest to optoelectronic-devices such as light emission and light detectors.
Mass properties calibration of the NASA Langley low frequency vibration test apparatus
NASA Technical Reports Server (NTRS)
Javeed, Mehzad; Russell, James W.
1995-01-01
This report presents a description and calibration results of the modified NASA Langley Low Frequency Vibration Test Apparatus. The description includes both the suspension system and the data acquisition system. The test apparatus consists of a 2 inch thick, 21 inch diameter aluminum plate that is suspended from an advanced suspension system using a 40 foot long cable system. The test apparatus employed three orthogonally aligned pairs of Sundstrand QA-700 servo accelerometers that can measure accelerations as low as 1 micro-g. The calibration involved deriving the mass and moments of inertia of the test platform from measured input forces and measured acceleration responses. The derived mass and moments were compared to test platform mass properties obtained initially from measurements with a special mass properties instrument. Results of the calibration tests showed that using the product of the test apparatus mass and the measured accelerations, the disturbance force at the center of gravity (CG) can be determined within 4 percent on all three axes. Similarly the disturbance moments about the X, Y, and Z axes can be determined within 5 percent by using the product of the measured moments of inertia and the angular accelerations about the X, Y, and Z axes.
Atomistic modeling of the vibrational and thermodynamic properties of uranium dioxide, UO 2
NASA Astrophysics Data System (ADS)
Goel, Prabhatasree; Choudhury, N.; Chaplot, S. L.
2008-07-01
Modeling the thermal properties of uranium oxide is of immense interest to the nuclear industry. UO 2 belongs to the family of superionic conductors whose solid-state diffusion coefficients at high temperatures are comparable to that of liquids. We report lattice dynamics and molecular dynamics studies carried out on oxide UO 2 in its normal as well as superionic phase. Lattice dynamics calculations have been carried out using shell model in the quasiharmonic approximation. The calculated equilibrium structure, elastic constants, bulk modulus, phonon frequencies and specific heat are in excellent agreement with the reported experimental data. Pressure variation of the phonon dispersion and equation of state have also been predicted. Molecular dynamics simulations have been carried out to study the diffusion behavior and the thermodynamic properties in UO 2. The diffusion constant of O in UO 2 has been determined. The pair correlation functions, O-U-O bond angle and thermal amplitude of vibration for the oxygen atom provide a microscopic picture of the local structure thereby throwing light on the gradual increase in the disorder of the oxygen sub-lattice which is a signature of superionic transition. The calculated transition temperature of UO 2 is 2300 K, which compares well with experimental value of about 2600 K.
Electronic, vibrational, superconducting and thermodynamic properties of cubic antiperovskite ZnNNi3
NASA Astrophysics Data System (ADS)
Tütüncü, H. M.; Srivastava, G. P.
2013-12-01
We present results of ab initio theoretical investigations of the structural and electronic properties of the cubic superconductor ZnNNi? by employing the plane wave pseudopotential method within the generalized gradient approximation. The density of states at the Fermi level is found to be governed by the Ni 3d electrons. A linear-response approach to the density functional theory is used to derive the phonon dispersion curves, vibrational density of states and the electron-phonon coupling parameter. The calculated electron-phonon coupling constant ? and the logarithmically averaged phonon frequency are calculated to be 0.654 and 169.89 K, respectively, giving the superconducting transition temperature T?=2.925 K according to the Allen-Dynes formula. Our calculated value of T? is in excellent accord with the corresponding experimental value of 3 K. Using the phonon dispersion results, we further present an assessment of important thermodynamical properties such as internal energy (E), Helmholtz free energy (F), constant-volume specific heat (C?), entropy (S) and Debye temperature (?) in the framework of quasi harmonic approximation theory.
Vibrational and thermodynamic properties of β-HMX: a first-principles investigation.
Wu, Zhongqing; Kalia, Rajiv K; Nakano, Aiichiro; Vashishta, Priya
2011-05-28
Thermodynamic properties of β-HMX crystal are investigated using the quasi-harmonic approximation and density functional theory within the local density approximation (LDA), generalized gradient approximation (GGA), and GGA + empirical van der Waals (vdW) correction. It is found that GGA well describes the thermal expansion coefficient and heat capacity but fails to produce correct bulk modulus and equilibrium volume. The vdW correction improves the bulk modulus and volume, but worsens the thermal expansion coefficient and heat capacity. In contrast, LDA describes all thermodynamic properties with reasonable accuracy, and overall is a good exchange-correlation functional for β-HMX molecular crystal. The results also demonstrate significant contributions of phonons to the equation of state. The static calculation of equilibrium volume for β-HMX differs from the room-temperature value incorporating lattice vibrations by over 5%. Therefore, for molecular crystals, it is essential to include phonon contributions when calculated equation of state is compared with experimental data at ambient condition. © 2011 American Institute of Physics
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.
NASA Astrophysics Data System (ADS)
Mosquera, Edgar; Rojas-Michea, Carolina; Morel, Mauricio; Gracia, Francisco; Fuenzalida, Víctor; Zárate, Ramón A.
2015-08-01
Zinc oxide nanoparticles with different amounts of incorporated silver (ZnO:Ag; 0.6, 3, 6, and 9 at.% Ag) have been successfully synthesized by a simple sol gel method. The effect of Ag content on the properties of ZnO nanoparticles have been studied by various characterization techniques. The results from X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy (RS) suggest that elemental silver is present as a second phase. The UV-visible absorption and photoluminescence (PL) properties of the samples were also studied. PL data at room temperature reveals a strong blue emission. In addition, Raman spectroscopy results indicate a very strong A1(LO) mode resulting from oxygen vacancies and zinc interstitials. A new local vibrational mode (LVM) at 480 cm-1 induced by silver can also be observed in the Raman spectra, suggesting silver incorporation into the ZnO lattice compensating the Zn vacancies, which is consistent with the XRD results.
Yin, W.; Qin, Ying; Fowler, W. B.; ...
2016-07-28
The introduction of a large concentration of H into VO2 is known to suppress the insulating phase of the metal-insulator transition that occurs upon cooling below 340 K. We have used infrared spectroscopy and complementary theory to study the properties of interstitial H and D in VO2 in the dilute limit to determine the vibrational frequencies, thermal stabilities, and equilibrium positions of isolated interstitial H and D centers. The vibrational lines of several OH and OD centers were observed to have thermal stabilities similar to that of the hydrogen that suppresses the insulating phase. Theory associates two of the fourmore » possible OH configurations for Hi in the insulating VO2 monoclinic phase with OH lines seen by experiment. Furthermore, theory predicts the energies and vibrational frequencies for configurations with Hi trapped near a substitutional impurity and suggests such defects as candidates for additional OH centers that have been observed.« less
NASA Astrophysics Data System (ADS)
Hector, Louis, Jr.; Herbst, Jan
2007-03-01
Thermodynamic and vibrational properties of La(TM)5Hn (with TM one of the magnetic transition metals Co or Ni) and their antecedent intermetallics are discussed. Enthalpies of formation, δH, are computed with the plane wave density functional method implemented in the Vienna Ab Initio Simulation Package (VASP). All electron projector-augmented wave potentials based upon the generalized gradient approximation are used for the elemental constituents. With suitable supercells, the zero point and finite temperature contributions to δH are computed with the direct phonon method using VASP as the computational engine. Phonon dispersion curves and total phonon density of states are examined for soft modes in each compound and important vibrational modes are identified. The computed vibrational spectra for LaCo5 and LaCo5H4 reveal new information on their crystal structures.
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.
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.
NASA Astrophysics Data System (ADS)
Gruszkiewicz, M. S.; Rother, G.; Wesolowski, D. J.; Cole, D. R.
2011-12-01
Accurate properties of multicomponent CO2-rich fluids are needed to understand and control the processes occurring during subsurface storage of CO2, enhanced coalbed methane recovery, and proposed geothermal heat mining using CO2 instead of water. While fluid transport in macroscopic fractures is mainly affected by bulk fluid properties, mineral dissolution and fluid-rock reactions occur at the solid-fluid interface located largely in mesopore and micropore networks. Densities, mineral solubilities, ionic and phase equilibria, and transport properties of multicomponent fluids change significantly in close proximity to mineral surfaces. Accurate modeling of the behavior of CO2-rich fluids and their effect on the evolution of the reservoir and caprock permeability depend on accurate properties of both bulk and confined phases. Although manometric, volumetric, and gravimetric techniques have been used successfully to investigate adsorption of low-density subcritical gases and vapors, they are not capable of complete characterization of interfacial processes at higher, liquid-like densities of supercritical fluids. As the density of bulk fluid becomes comparable to that of the pore fluid, excess adsorption is no longer a good estimate of total adsorption capacity of the formation and the properties of the pore fluid remain unknown. In this work vibrating tube densimetry of pore fluids was used for the first time as a novel method capable of providing the total amount of fluid contained within a pore system through a direct measurement of the mass of a fluid-saturated porous solid. The method is first demonstrated using propane at subcritical and supercritical temperatures between 35 °C and 97 °C confined in silica aerogel (density 0.2 g/cm3, porosity 90%) that was synthesized inside Hastelloy U-tubes. Sorption and desorption of carbon dioxide on the same solid was measured between 31 °C ( the critical temperature of CO2) and 50 °C at pressures to 140 bar (density
Vibrational properties of the Pt(111)- p(2 × 2)-K surface superstructure
NASA Astrophysics Data System (ADS)
Rusina, G. G.; Eremeev, S. V.; Borisova, S. D.; Chulkov, E. V.
2008-08-01
The vibrational spectra of the Pt(111)- p(2 × 2)-K ordered surface superstructure formed on the platinum surface upon adsorption of 0.25 potassium monolayer are calculated using the interatomic interaction potentials obtained within the tight-binding approximation. The surface relaxation, the dispersion of surface phonons, the local density of surface vibrational states, and the polarization of vibrational modes of adatoms and substrate atoms are discussed. The theoretical results are in good agreement with the recently obtained experimental data.
Chang, Qi; Wei, Fuling; Zhang, Li; Ju, Xiaowei; Zhu, Lvgang; Huang, Changlin; Huang, Tao; Zuo, Xincheng; Gao, Chunfang
2013-01-01
Epidemiological studies have shown a relatively strong association between occupational lower back pain (LBP) and long-term exposure to vibration. However, there is limited knowledge of the impact of vibration and sedentariness on bone metabolism of the lumbar vertebra and the mechanism of bone-derived LBP. The aim of this study was to investigate the effects of vibration in forced posture (a seated posture) on biochemical bone metabolism indices, and morphometric and mechanical properties of the lumbar vertebra, and provide a scientific theoretical basis for the mechanism of bone-derived LBP, serum levels of Ca(2+), (HPO4)(2-), tartrate-resistant acid phosphatase (TRAP), bone-specific alkaline phosphatase (BALP), and bone gla protein (BGP),the pathological changes and biomechanics of lumbar vertebra of New Zealand white rabbits were studied. The results demonstrate that both forced posture and vibration can cause pathological changes to the lumbar vertebra, which can result in bone-derived LBP, and vibration combined with a seated posture could cause further damage to bone metabolism. Serological changes can be used as early markers for clinical diagnosis of bone-derived LBP.
Zhang, Li; Ju, Xiaowei; Zhu, Lvgang; Huang, Changlin; Huang, Tao; Zuo, Xincheng; Gao, Chunfang
2013-01-01
Epidemiological studies have shown a relatively strong association between occupational lower back pain (LBP) and long-term exposure to vibration. However, there is limited knowledge of the impact of vibration and sedentariness on bone metabolism of the lumbar vertebra and the mechanism of bone-derived LBP. The aim of this study was to investigate the effects of vibration in forced posture (a seated posture) on biochemical bone metabolism indices, and morphometric and mechanical properties of the lumbar vertebra, and provide a scientific theoretical basis for the mechanism of bone-derived LBP, serum levels of Ca2+, (HPO4)2−, tartrate-resistant acid phosphatase (TRAP), bone-specific alkaline phosphatase (BALP), and bone gla protein (BGP),the pathological changes and biomechanics of lumbar vertebra of New Zealand white rabbits were studied. The results demonstrate that both forced posture and vibration can cause pathological changes to the lumbar vertebra, which can result in bone-derived LBP, and vibration combined with a seated posture could cause further damage to bone metabolism. Serological changes can be used as early markers for clinical diagnosis of bone-derived LBP. PMID:24265702
Suresh, S; Gunasekaran, S; Srinivasan, S
2014-05-05
The solid phase FT-IR and FT-Raman spectra of 2-[2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetyl] oxyacetic acid (Aceclofenac) have been recorded in the region 4000-400 and 4000-100 cm(-1) respectively. The optimized molecular geometry and fundamental vibrational frequencies are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method and a comparative study between Hartree Fork (HF) method 6-311++G(d,p) level basis set. The calculated harmonic vibrational frequencies were scaled and have been compared with experimental by obtained FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated potential energy distribution (PED). The time dependent DFT method employed to study its absorption energy and oscillator strength. The linear polarizability (α) and the first order hyper polarizability (β) values of the investigated molecule have been computed. The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MESP) were also performed. Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.
Properties Affecting the Angle of Repose in a Vertically Vibrated Container of Granular Materials
NASA Astrophysics Data System (ADS)
Fox, Odysseus; Quinn, Paul; Tweddle, Thomas
2014-03-01
Experiments are conducted using various granular materials subject to a vertical vibration. The angle of repose is studied while varying certain parameters of the system, such as vibration amplitude, vibration frequency, initial height, grain size, container size, and container shape. Empirical relationships are found for the angle of repose as a function of each of these variables. In particular, we compare the results when using a homogeneous material as compared to an inhomogeneous material with varied sizes of particles. We also examine the surface structure and relate it to the propagation of energy through the vibrating system of particles.
Selivorstov, Vadim; Dotsenko, Yuri; Borodianskiy, Konstantin
2017-05-20
One of the major aims of the modern materials foundry industry is the achievement of advanced mechanical properties of metals, especially of light non-ferrous alloys such as aluminum. Usually an alloying process is applied to obtain the required properties of aluminum alloys. However, the presented work describes an alternative approach through the application of vibration treatment, modification by ultrafine powder and a combination of these two methods. Microstructural studies followed by image analysis revealed the refinement of α-Al grains with an increase in the Si network area around them. As evidence, the improvement of the mechanical properties of Al casting alloy was detected. It was found that the alloys subjected to the vibration treatment displayed an increase in tensile and yield strengths by 20% and 10%, respectively.
Selivorstov, Vadim; Dotsenko, Yuri; Borodianskiy, Konstantin
2017-01-01
One of the major aims of the modern materials foundry industry is the achievement of advanced mechanical properties of metals, especially of light non-ferrous alloys such as aluminum. Usually an alloying process is applied to obtain the required properties of aluminum alloys. However, the presented work describes an alternative approach through the application of vibration treatment, modification by ultrafine powder and a combination of these two methods. Microstructural studies followed by image analysis revealed the refinement of α-Al grains with an increase in the Si network area around them. As evidence, the improvement of the mechanical properties of Al casting alloy was detected. It was found that the alloys subjected to the vibration treatment displayed an increase in tensile and yield strengths by 20% and 10%, respectively. PMID:28772922
Propagation in a waveguide with range-dependent seabed properties.
Holland, Charles W
2010-11-01
The ocean environment contains features affecting acoustic propagation that vary on a wide range of time and space scales. A significant body of work over recent decades has aimed at understanding the effects of water column spatial and temporal variability on acoustic propagation. Much less is understood about the impact of spatial variability of seabed properties on propagation, which is the focus of this study. Here, a simple, intuitive expression for propagation with range-dependent boundary properties and uniform water depth is derived. It is shown that incoherent range-dependent propagation depends upon the geometric mean of the seabed plane-wave reflection coefficient and the arithmetic mean of the cycle distance. Thus, only the spatial probability distributions (pdfs) of the sediment properties are required. Also, it is shown that the propagation over a range-dependent seabed tends to be controlled by the lossiest, not the hardest, sediments. Thus, range-dependence generally leads to higher propagation loss than would be expected, due for example to lossy sediment patches and/or nulls in the reflection coefficient. In a few instances, propagation over a range-dependent seabed can be calculated using range-independent sediment properties. The theory may be useful for other (non-oceanic) waveguides.
Lattice vibrational behavior and thermodynamic properties of uranium disilicide USi2
NASA Astrophysics Data System (ADS)
Yang, Jin-Wen; An, Li
2016-12-01
Detailed first-principles calculations under the projector augmented wave (PAW) framework are reported so as to determine the structural, elastic, crystal lattice-dynamical and thermodynamic properties of the binary α-USi2 alloy (Space Group: I41/amd- D4h19; Pearson: tI12) with ThSi2-type. The calculated lattice constants a and c, and inner coordinate z, equilibrium volume V0, bulk modulus B0 and its pressure derivative B‧ for USi2 are compared with the available experimental and other theoretical works, and the agreements between them are quite well. In particular, for the first time, the phonon band dispersion relations and the phonon densities of states are investigated by employing the linear-response method of the density functional perturbation theory (DFPT) under non-spin polarized and spin polarized frames. The characteristics of the phonon dynamics at the center Γ point of Brillouin zone have also been assigned systematically. The present calculated results reveal that USi2 alloy with ThSi2-type is dynamically stable at ambient conditions, and the spin polarization plays a certain role to its dynamical behavior to some extent. To gain comprehensive insight for the lattice vibration behavior of USi2, the thermodynamic properties have been calculated based on the calculated phonon densities of state (PDOS) further, however, it is found that the spin polarized effect is negligible on its thermodynamic properties. The investigations of USi2 alloy in this paper could provide essential reference data for future explorations on actinide disilicides.
Roy, Santanu; Lessing, Joshua; Meisl, Georg; Ganim, Ziad; Tokmakoff, Andrei; Knoester, Jasper; Jansen, Thomas L C
2011-12-21
We present a mixed quantum-classical model for studying the amide I vibrational dynamics (predominantly CO stretching) in peptides and proteins containing proline. There are existing models developed for determining frequencies of and couplings between the secondary amide units. However, these are not applicable to proline because this amino acid has a tertiary amide unit. Therefore, a new parametrization is required for infrared-spectroscopic studies of proteins that contain proline, such as collagen, the most abundant protein in humans and animals. Here, we construct the electrostatic and dihedral maps accounting for solvent and conformation effects on frequency and coupling for the proline unit. We examine the quality and the applicability of these maps by carrying out spectral simulations of a number of peptides with proline in D(2)O and compare with experimental observations.
Dillon, M.; Kimura, M. ); Buenker, R.J.; Hirsch, G.; Li, Y.; Chantranupong, L. )
1995-01-22
Intensity distributions of electronic transitions in O[sub 2] and CO within a vibrational progression resulting from electron impact excitation are studied theoretically and experimentally. The [ital multireference] [ital single]- [ital and] [ital double]-[ital excitation] [ital configuration] [ital interaction] (MRD-CI) method is used to elucidate details of selected electronic transitions. In particular, the adiabatic MRD-CI approach can account for the variation of the Franck--Condon envelope with scattering angle that has been reported for the [ital B] [sup 1][Sigma][sup +][l arrow][ital X] [sup 1][Sigma][sup +] transition in CO and also was recently observed in the [ital B][prime] [sup 3][Sigma][sup [minus
Damage Identification Dependence on Number of Vibration Modes Using Mode Shape Curvature Squares
NASA Astrophysics Data System (ADS)
Janeliukstis, R.; Rucevskis, S.; Wesolowski, M.; Chate, A.
2016-09-01
In this paper a damage identification algorithm for multiple damage sites based on mode shape curvature square method of vibration mode shapes in aluminium beam is reported. The required mode shape curvature of a healthy structure was obtained via interpolation of mode shape curvature of a damaged structure with Fourier series functions of different orders. Algorithm employed calculations of standardized damage index distributions over beam coordinate. Finite element simulations of proposed methodology involving various artificial noise levels and reduction of mode shape input data points were validated on the damage identification results of experimentally measured mode shapes which were measured using scanning laser vibrometer. Results show that the algorithm is capable of capturing the areas of damage. The term called damage estimate reliability was introduced in terms of likelihood of the chosen approximation function to capture the location of damage.
The wavelength dependence of Martian atmospheric dust radiative properties
NASA Technical Reports Server (NTRS)
Pollack, J. B.; Ockert-Bell, M. E.; Arvidson, R.; Shepard, M.
1993-01-01
One of the key radiative agents in the atmosphere of Mars is the suspended dust particles. A new analysis of two data sets of the Martian atmosphere is being carried out in order to better evaluate the radiative properties of the atmospheric dust particles. The properties of interest are the size distribution, optical constants, and other radiative properties, such as the single-scattering albedo and phase function. Of prime importance is the wavelength dependence of these radiative properties throughout the visible and near-infrared wavelengths. Understanding the wavelength dependence of absorption and scattering characteristics will provide a good definition of the influence that the atmospheric dust has on heating of the atmosphere.
High-pressure compressibility and vibrational properties of (Ca,Mn)CO3
Liu, Jin; Caracas, Razvan; Fan, Dawei; ...
2016-12-01
Knowledge of potential carbon carriers such as carbonates is critical for our understanding of the deep-carbon cycle and related geological processes within the planet. Here we investigated the high-pressure behavior of (Ca,Mn)CO3 up to 75 GPa by synchrotron single-crystal X-ray diffraction, laser Raman spectroscopy, and theoretical calculations. MnCO3-rich carbonate underwent a structural phase transition from the CaCO3-I structure into the CaCO3-VI structure at 45–48 GPa, while CaCO3-rich carbonate transformed into CaCO3-III and CaCO3-VI at approximately 2 and 15 GPa, respectively. The equation of state and vibrational properties of MnCO3-rich and CaCO3-rich carbonates changed dramatically across the phase transition. The CaCO3-VI-structuredmore » CaCO3-rich and MnCO3-rich carbonates were stable at room temperature up to at least 53 and 75 GPa, respectively. In conclusion, the addition of smaller cations (e.g., Mn2+, Mg2+, and Fe2+) can enlarge the stability field of the CaCO3-I phase as well as increase the pressure of the structural transition into the CaCO3-VI phase.« less
NASA Astrophysics Data System (ADS)
Dehdashti-Jahromi, M.; Farrokhpour, H.
2017-02-01
Ionization and excitation energies, IR and Raman spectra of sulfur hexafluoride (SF6), located inside helium (He) nanoclusters with different sizes (SF6@Hen; n = 20, 40, 60), were calculated. The effect of the cluster size on the spectroscopic properties of the SF6 was investigated and found that the Hen-SF6 interaction in the He clusters with large number of atoms is small so that the ionization and absorption energies of SF6 are not affected while for small He nanoclusters the Hen-SF6 interaction is more important. The effect of Hen-SF6 interaction and deformation of the fragments on the photoelectron and absorption spectra of SF6@Hen were separated theoretically and discussed in details. It was deduced that the effect of the cluster size on the IR and Raman vibrational frequencies of the SF6 is negligible for the cluster size range considered in this work. Density functional theory (DFT) employing M06-2X functional and 6-31 + G(df) basis set were used for optimizing the structures of SF6@Hen. Symmetry adapted cluster-configuration interaction (SAC-CI) methodology, with the same basis set, were used to calculate the ionization and excitation energies of the SF6@Hen structures. Using the calculated ionization and absorption energies and their intensities, the photoelectron and absorption spectra of the considered SF6@Hen structures were simulated and compared with the experiment.
NASA Astrophysics Data System (ADS)
Meera, M. R.; Dipuna Das, C. N.; Bena Jothy, V.; Rayar, S. L.
2016-10-01
Nonlinear optics is a topic of much current interest that exhibits a great diversity. This is due to the technological potentials of certain nonlinear optical effects for photonic based technologies. Many NLO crystals grown by mixing amino acids with various organic and inorganic acids have been reported in the literature. Hence, glycine mixed semi-organic material will be of special interest as a fundamental building block to develop many complex crystals with improved NLO properties. In this context, the present work it is attempted to grow NLO active Triglycine phosphate [(NH2CH2COOH)3H3PO4](TGP) crystal from aqueous solution at room temperature by slow evaporation method. The geometry, intermolecular hydrogen bonding and harmonic vibrational wavenumbers of TGP was investigated with the help of B3LYP density functional theory (DFT) methods. Natural Bond Orbital (NBO) analysis confirms the occurrence of strong intermolecular N-H...O hydrogen bond. Second harmonic frequency generation was examined by Kurtz and Perry powder test. Theoretical first order hyperpolarizability value was calculated.
Pinder, A C; Palmer, A R
1983-10-22
The acoustically induced motion of the eardrum of the frog was measured by an incoherent optical technique. When free-field sound stimulation was used, the eardrum vibration had a band-pass characteristic with maximum amplitude at 1-2.5 kHz. However, when the sound was presented in a closed-field acoustic coupler the response was low-pass (cut-off frequency about 2.5 kHz). We demonstrate that the motion is the result of the mechanical properties of the eardrum and the sound pressure acting upon it. The net pressure is due to a combination of sound incident directly on the front of the drum and of sound conducted to the rear via internal (resonant) pathways. The frog ear therefore acts as a pressure-gradient receiver at low frequency and a pressure receiver at high frequency. A model is proposed and analysed in terms of its electrical analogue. This model accounts for both our own experimental observations and those of previous studies.
Dehdashti-Jahromi, M; Farrokhpour, H
2017-02-15
Ionization and excitation energies, IR and Raman spectra of sulfur hexafluoride (SF6), located inside helium (He) nanoclusters with different sizes (SF6@Hen; n=20, 40, 60), were calculated. The effect of the cluster size on the spectroscopic properties of the SF6 was investigated and found that the Hen-SF6 interaction in the He clusters with large number of atoms is small so that the ionization and absorption energies of SF6 are not affected while for small He nanoclusters the Hen-SF6 interaction is more important. The effect of Hen-SF6 interaction and deformation of the fragments on the photoelectron and absorption spectra of SF6@Hen were separated theoretically and discussed in details. It was deduced that the effect of the cluster size on the IR and Raman vibrational frequencies of the SF6 is negligible for the cluster size range considered in this work. Density functional theory (DFT) employing M06-2X functional and 6-31+G(df) basis set were used for optimizing the structures of SF6@Hen. Symmetry adapted cluster-configuration interaction (SAC-CI) methodology, with the same basis set, were used to calculate the ionization and excitation energies of the SF6@Hen structures. Using the calculated ionization and absorption energies and their intensities, the photoelectron and absorption spectra of the considered SF6@Hen structures were simulated and compared with the experiment. Copyright © 2016 Elsevier B.V. All rights reserved.
NASA Astrophysics Data System (ADS)
Yadav, Anand; Rajpoot, Rambabu; Dar, M. A.; Varshney, Dinesh
2016-05-01
Transition metal Cu2+ doped Mg-Zn ferrite [Mg0.5Zn0.5-xCuxFe2O4 (0.0 ≤ x ≤ 0.5)] were prepared by sol gel auto combustion (SGAC) method to probe the structural, vibrational and electrical properties. X-ray diffraction (XRD) pattern reveals a single-phase cubic spinel structure without the presence of any secondary phase corresponding to other structure. The average particle size of the parent Mg0.5Zn0.5Fe2O4 is found to be ~29.8 nm and is found to increase with Cu2+ doping. Progressive reduction in lattice parameter of Mg0.5Zn0.5Fe2O4 has been observed due to difference in ionic radii of cations with improved Cu doping. Spinel cubic structure is further confirmed by Raman spectroscopy. Small shift in Raman modes towards higher wave number has been observed in doped Mg-Zn ferrites. The permittivity and dielectric loss decreases at lower doping and increases at higher order doping of Cu2+.
A Theoretical Study of Structural, Electronic and Vibrational Properties of Small Fluoride Clusters
NASA Astrophysics Data System (ADS)
Waters, Kevin; Pandey, Ratnesh; Nigam, Sandeep; He, Haiying; Pingle, Subhash; Pandey, Avinash; Pandey, Ravindra
2014-03-01
Alkaline earth metal fluorides are an interesting family of ionic crystals having a wide range of applications in solid state lasers, luminescence, scintillators, to name just a few. In this work, small stoichiometric clusters of (MF2)n (M = Mg, Ca Sr, Ba, n =1-6) were studied for structural, vibrational and electronic properties using first-principles methods based on density functional theory. A clear trend of structural and electronic structure evolution was found for all the alkaline earth metal fluorides when the cluster size n increases from 1 to 6. Our study reveals that these fluoride clusters mimic the bulk-like behavior at the very small size. Among the four series of metal fluorides, however, (MgF2)n clusters stands out to be different in its preference of equilibrium structures owing to the much smaller ionic radius of Mg and the higher degree of covalency in the Mg-F bonding. The calculated binding energy, highest stretching frequency, ionization potential, and HOMO-LUMO gap decrease from MgF2 to BaF2 for the same cluster size. These variations are explained in terms of the change in the ionic radius and the basicity of the metal ions.
Yadav, Anand; Rajpoot, Rambabu; Dar, M. A.; Varshney, Dinesh E-mail: anand.212@gmail.com
2016-05-23
Transition metal Cu{sup 2+} doped Mg-Zn ferrite [Mg{sub 0.5}Zn{sub 0.5-x}Cu{sub x}Fe{sub 2}O{sub 4} (0.0 ≤ x ≤ 0.5)] were prepared by sol gel auto combustion (SGAC) method to probe the structural, vibrational and electrical properties. X-ray diffraction (XRD) pattern reveals a single-phase cubic spinel structure without the presence of any secondary phase corresponding to other structure. The average particle size of the parent Mg{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} is found to be ~29.8 nm and is found to increase with Cu{sup 2+} doping. Progressive reduction in lattice parameter of Mg{sub 0.5}Zn{sub 0.5}Fe{sub 2}O{sub 4} has been observed due to difference in ionic radii of cations with improved Cu doping. Spinel cubic structure is further confirmed by Raman spectroscopy. Small shift in Raman modes towards higher wave number has been observed in doped Mg-Zn ferrites. The permittivity and dielectric loss decreases at lower doping and increases at higher order doping of Cu{sup 2+}.
Ab initio calculations of the vibrational and dielectric properties of PbSnTe alloys
NASA Astrophysics Data System (ADS)
Scolfaro, Luisa; Rezende Neto, A. R.; Leite Alves, H. W.; Petersen, J. E.; Myers, T. H.; Borges, P. D.
Thermoelectric devices have promise in dealing with the challenges of the growing demand for alternative clean energy and Te-based materials well-known candidates for them. Recently, we have shown that the high values for the dielectric constant, together with anharmonic LA-TO coupling, reduces the lattice thermal conductivity and enhances the electronic conductivity in PbTe. Also, it was shown that by alloying this material with Se, the electronic conductivity of the alloys is also enhanced. But, it is not clear if the same occurs when alloying with Sn. We show, in this work, our ab initio results for the vibrational and dielectric properties of Pb1-xSnxTe alloys. The calculations were carried out by using the Density Functional Theory, and the alloys were described by both the Virtual Crystal Approximation and Cluster Expansion Method. Our results show that the anharmonic LA-TO coupling enhances and reach its maximum for Sn concentration values of 0.75, corresponding to the maximum value for the dielectric constant, which is higher than that obtained for PbTe
Electronic, vibrational, and superconducting properties of CaBeSi : First-principles calculations
NASA Astrophysics Data System (ADS)
Bersier, C.; Floris, A.; Sanna, A.; Profeta, G.; Continenza, A.; Gross, E. K. U.; Massidda, S.
2009-03-01
We report first-principles calculations on the normal and superconducting state of CaBexSi2-x (x=1) , in the framework of density-functional theory for superconductors. CaBeSi is isostructural and isoelectronic to MgB2 and this makes possible a direct comparison of the electronic and vibrational properties and the electron-phonon interaction of the two materials. Despite many similarities with MgB2 (e.g., σ and π bands at the Fermi level and an even larger density of states), according to our calculations CaBeSi has a very low critical temperature Tc≈0.4K consistent with the experiment. CaBeSi exhibits a complex gap structure, with three gaps at the Fermi level: besides the σ and π gaps (present also in MgB2 ), the appearance of a third gap is related to the anisotropy of the Coulomb repulsion, acting in different ways on the bonding and antibonding electronic π states.
C1s and O1s photoelectron satellite spectra of CO with symmetry-dependent vibrational excitations
NASA Astrophysics Data System (ADS)
Ehara, M.; Kuramoto, K.; Nakatsuji, H.; Hoshino, M.; Tanaka, T.; Kitajima, M.; Tanaka, H.; De Fanis, A.; Tamenori, Y.; Ueda, K.
2006-09-01
The photoelectron shake-up satellite spectra that accompany the C1s and O1s main lines of carbon monoxide have been studied by a combination of high-resolution x-ray photoelectron spectroscopy and accurate ab initio calculations. The symmetry-adapted cluster-expansion configuration-interaction general-R method satisfactorily reproduces the satellite spectra over a wide energy region, and the quantitative assignments are proposed for the 16 and 12 satellite bands for C1s and O1s spectra, respectively. Satellite peaks above the π-1π * transitions are mainly assigned to the Rydberg excitations accompanying the inner-shell ionization. Many shake-up states, which interact strongly with three-electron processes such as π-2π*2 and n-2π*2, are calculated in the low-energy region, while the continuous Rydberg excitations are obtained with small intensities in the higher-energy region. The vibrational structures of low-lying shake-up states have been examined for both C1s and O1s ionizations. The vibrational structures appear in the low-lying C1s satellite states, and the symmetry-dependent angular distributions for the satellite emission have enabled the Σ and Π symmetries to be resolved. On the other hand, the potential curves of the low-lying O1s shake-up states are predicted to be weakly bound or repulsive.
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.
Frequency dependent optical and dielectric properties of zinc sulfide in Terahertz regime
NASA Astrophysics Data System (ADS)
Ganti, Satya R.; Sundaram, S. K.; McCloy, John S.
2014-07-01
Frequency dependent optical and dielectric properties for several grades of chemical vapor deposited (CVD) zinc sulfide (standard, elemental, and multi-spectral) was performed using a terahertz time-domain spectroscopy (THz-TDS) system in the frequency range from 0.15 THz to 2.5 THz. Zinc sulfide exhibits low frequency vibrational modes characterized by the THz-TDS. Two low-frequency phonon resonance lines were revealed at 0.78 THz and 2.20 THz. These samples were also characterized in the GHz range using a backward wave oscillator (BWO) source quasi-optical spectrometer, and the data obtained by both approaches were compared. Experimental data were also compared with an undamped harmonic oscillator model. These results compare well with the literature values obtained using other methods.
NASA Astrophysics Data System (ADS)
Arai, Takahiro; Adachi, Sadao
2011-05-01
A white MnF2 powder is synthesized by chemical etching of Mn shots in an aqueous HF solution. The optical properties of this synthesized powder are investigated using photoluminescence (PL) analysis, PL excitation spectroscopy, diffuse reflectivity, and PL decay measurements. The MnF2 powder exhibits PL peaks in the red (˜600 nm) and infrared spectral regions (˜780 nm) under visible to ultraviolet excitation. These PL peaks are asymmetric with a tail on the long-wavelength side. Such spectral features and temperature-dependent PL intensities are well interpreted by a newly developed model with Huang-Rhys's factor as the electron-local vibration coupling strength. The ground- and excited-state energy level diagram for the Mn2+ ions in MnF2 is also proposed.
Structural, electronic and vibrational properties of few-layer 2H- and 1T-TaSe2
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
Structural, electronic and vibrational properties of few-layer 2H-and 1T-TaSe2
Yan, Jia -An; Dela Cruz, Mack A.; Cook, Brandon G.; ...
2015-11-16
Two-dimensional metallic transition metal dichalcogenides (TMDs) are of interest for studying phenomena such as charge-density wave (CDW) and superconductivity. Few-layer tantalum diselenides (TaSe2) are typical metallic TMDs exhibiting rich CDW phase transitions. However, a description of the structural, electronic and vibrational properties for different crystal phases and stacking configurations, essential for interpretation of experiments, is lacking. We present first principles calculations of structural phase energetics, band dispersion near the Fermi level, phonon properties and vibrational modes at the Brillouin zone center for different layer numbers, crystal phases and stacking geometries. Evolution of the Fermi surfaces as well as the phononmore » dispersions as a function of layer number reveals dramatic dimensionality effects in this CDW material. Lastly, our results indicate strong electronic interlayer coupling, detail energetically possible stacking geometries, and provide a basis for interpretation of Raman spectra.« less
NASA Astrophysics Data System (ADS)
Zhang, Dong H.; Wu, Qian; Zhang, John Z. H.
1995-01-01
We present in this paper a time-dependent approach to the calculation of photofragmentation dynamics using the flux formulation. The method is essentially a time-dependent version of the flux formulation for photodissociation calculation recently pursued by Manolopoulos and Alexander. In the present approach, the partial decay width of photofragmentation is obtained by calculating the flux at a given surface using a time-dependent method. This particular time-dependent approach for photofragmentation has two principal advantages. First, it is superior in computational scaling: CPU time ∝Nα(α<2) vs N3 in standard time-independent propagation method. Second, it is quite straightforward to handle the photofragmentation process involving rearrangement with the application of optical potentials. In addition, no bound state projection is necessary using the time-dependent flux method, which is required using the time-dependent golden rule method. This time-dependent method is applied to the calculation of decay width for vibrational predissociation of hydrogen-bonded HFDF, and the computed lifetime are compared with the recent experimental measurement of Farrell and Nesbitt. We also present the results of the full dimensional (6D) calculation of bound state energies for the HFDF complex. The exact dissociation energies are calculated to be 1057.33 cm-1 for (HF)2, 1166.6 cm-1 for (DF)2, 1142.7 cm-1 for HF-DF, and 1078.4 cm-1 for DF-HF. All theoretical calculations have used the SQSBDE potential energy surface due to Quack and Suhm.
First-principles investigation of electronic, structural, and vibrational properties of a-Si3N4
NASA Astrophysics Data System (ADS)
Giacomazzi, Luigi; Umari, P.
2009-10-01
Using a density-functional scheme, we investigate the electronic, structural, and vibrational properties of amorphous silicon nitride. Through a Car-Parrinello molecular-dynamics simulation, we generate a model structure formed mainly by a network of SiN4 tetrahedra a large fraction of which are edge sharing. Only a small fraction of atoms are overcoordinated and undercoordinated. First, the structural properties such as angular distributions, atomic arrangements in first-neighbor shells, the neutron total structure factor, the radial distribution function, and pair-correlation functions are examined. Next, the electronic properties are analyzed by considering the quasiparticle density of states which is calculated through the GW method. Good agreement is found with experimental data when available. Successively, we focus on a range of vibrational spectra. First, the vibrational density of states is analyzed in terms of its decomposition into N and Si contributions. Then, we investigate the Born effective charge tensors, the high-frequency, and static dielectric constants and calculate the real and imaginary parts of the dielectric function in the infrared. Therefrom we obtain the infrared-absorption spectrum and the refractive index that are found to be in accord with experimental measurements. Moreover, we address the Raman spectrum which is compared with available experimental data. Electronic structure and vibrational properties of the point defects present in our model are also discussed. Density-functional and GW schemes appear to be appropriate for modeling materials based on silicon nitride. In particular, our modeling of silicon nitride achieved a successful level of comparison with experiments. This allows us to infer that a-Si3N4 features a high content of edge-sharing tetrahedra, which are absent in the crystalline phases of silicon nitride at ambient conditions.
Time-Dependent Interfacial Properties and DNAPL Mobility
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.
Colloidal Gold Nanocups with Orientation-Dependent Plasmonic Properties.
Jiang, Ruibin; Qin, Feng; Liu, Yejing; Ling, Xing Yi; Guo, Jun; Tang, Minghua; Cheng, Si; Wang, Jianfang
2016-08-01
Colloidal gold nanocups are synthesized through single-vertex-initiated gold deposition on PbS nanooctahedrons and subsequent selective dissolution of the PbS component. They possess strong magnetic plasmon resonance and exhibit remarkable orientation-dependent plasmonic properties when deposited on flat substrates. They can also effectively couple s-polarized light into the interfacial region between the nanocup and substrate.
Frequency and temperature dependence of dielectric properties of chicken meat
USDA-ARS?s Scientific Manuscript database
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...
Process depending morphology and resulting physical properties of TPU
NASA Astrophysics Data System (ADS)
Frick, Achim; Spadaro, Marcel
2015-12-01
Thermoplastic polyurethane (TPU) is a rubber like material with outstanding properties, e.g. for seal applications. TPU basically provides high strength, low frictional behavior and excellent wear resistance. Though, due to segmented structure of TPU, which is composed of hard segments (HSs) and soft segments (SSs), physical properties depend strongly on the morphological arrangement of the phase separated HSs at a certain ratio of HSs to SSs. It is obvious that the TPU deforms differently depending on its bulk morphology. Basically, the morphology can either consist of HSs segregated into small domains, which are well dispersed in the SS matrix or of few strongly phase separated large size HS domains embedded in the SS matrix. The morphology development is hardly ruled by the melt processing conditions of the TPU. Depending on the morphology, TPU provides quite different physical properties with respect to strength, deformation behavior, thermal stability, creep resistance and tribological performance. The paper deals with the influence of important melt processing parameters, such as temperature, pressure and shear conditions, on the resulting physical properties tested by tensile and relaxation experiments. Furthermore the morphology is studied employing differential scanning calorimeter (DSC), transmission light microscopy (TLM), scanning electron beam microscopy (SEM) and transmission electron beam microscopy (TEM) investigations. Correlations between processing conditions and resulting TPU material properties are elaborated. Flow and shear simulations contribute to the understanding of thermal and flow induced morphology development.
Process depending morphology and resulting physical properties of TPU
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.
NASA Astrophysics Data System (ADS)
Zhao, Yanhua; Sun, Jie; Li, Jianfeng
2014-12-01
Laser cladding, which can increase the hardness and wear resistance of the used components, is widely used in remanufacture and sustainable manufacturing field. Generally, laser cladding layer should to be machined to meet the function as well as the assembly requirements. Milling is an effective mean for precision machining. However, there exist great differences of physical and mechanical performances between laser cladding layer and substrate material, including microstructure, hardness, wear resistance, etc. This produces some new milling problems for laser cladding layer, such as machining vibration which may lead to low productivity and worse surface integrity. Thus, it is necessary to develop a novel laser cladding powder which can improve the surface hardness and wear resistance, while reducing the machining vibration in milling. Laser cladding layer was prepared by FeCr alloy and La2O3 mixed powder. The effect of La2O3 on the coating properties was investigated. Signal analysis methods of the time and frequency domain were used to evaluate the effect of the La2O3 on machining vibration in the side milling laser cladding layer. The key findings of this study are: (a) with the La2O3 content increasing, the grain size decreases dramatically and the microstructure of laser cladding layer are refine; (b) the hardness and wear resistance of the coatings with La2O3 are improved significantly; and (c) the machining vibrations of laser cladding layer with La2O3 are obviously reduced and the chatter is effectively avoided occurring.
Keijser, Jan N; van Heuvelen, Marieke J G; Nyakas, Csaba; Tóth, Kata; Schoemaker, Regien G; Zeinstra, Edzard; van der Zee, Eddy A
2017-01-01
Whole body vibration (WBV) is a form of physical stimulation via mechanical vibrations transmitted to a subject. It is assumed that WBV induces sensory stimulation in cortical brain regions through the activation of skin and muscle receptors responding to the vibration. The effects of WBV on muscle strength are well described. However, little is known about the impact of WBV on the brain. Recently, it was shown in humans that WBV improves attention in an acute WBV protocol. Preclinical research is needed to unravel the underlying brain mechanism. As a first step, we examined whether chronic WBV improves attention in mice. A custom made vibrating platform for mice with low intensity vibrations was used. Male CD1 mice (3 months of age) received five weeks WBV (30 Hz; 1.9 G), five days a week with sessions of five (n=12) or 30 (n=10) minutes. Control mice (pseudo-WBV; n=12 and 10 for the five and 30 minute sessions, respectively) were treated in a similar way, but did not receive the actual vibration. Object recognition tasks were used as an attention test (novel and spatial object recognition - the primary outcome measure). A Balance beam was used for motor performance, serving as a secondary outcome measure. WBV sessions of five (but not WBV sessions of 30 minutes) improved balance beam performance (mice gained 28% in time needed to cross the beam) and novel object recognition (mice paid significantly more attention to the novel object) as compared to pseudo WBV, but no change was found for spatial object performance (mice did not notice the relocation). Although 30 minutes WBV sessions were not beneficial, it did not impair either attention or motor performance. These results show that brief sessions of WBV improve, next to motor performance, attention for object recognition, but not spatial cues of the objects. The selective improvement of attention in mice opens the avenue to unravel the underlying brain mechanisms.
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.
Chain, Fernando E; Leyton, Patricio; Paipa, Carolina; Fortuna, Mario; Brandán, Silvia A
2015-03-05
In this work, FT-IR, FT-Raman, UV-Visible and NMR spectroscopies and density functional theory (DFT) calculations were employed to study the structural and vibrational properties of the labdane-type diterpene 13-epi-sclareol using the hybrid B3LYP method together with the 6-31G(∗) basis set. Three stable structures with minimum energy found on the potential energy curves (PES) were optimized, and the corresponding molecular electrostatic potentials, atomic charges, bond orders, stabilization energies and topological properties were computed at the same approximation level. The complete assignment of the bands observed in the vibrational spectrum of 13-epi-sclareol was performed taking into account the internal symmetry coordinates for the three structures using the scaled quantum mechanical force field (SQMFF) methodology at the same level of theory. In addition, the force constants were calculated and compared with those reported in the literature for similar compounds. The predicted vibrational spectrum and the calculated (1)H NMR and (13)C NMR chemical shifts are in good agreement with the corresponding experimental results. The theoretical UV-Vis spectra for the most stable structure of 13-epi-sclareol demonstrate a better correlation with the corresponding experimental spectrum. The study of the three conformers by means of the theory of atoms in molecules (AIM) revealed different H bond interactions and a strong dependence of the interactions on the distance between the involved atoms. Furthermore, the natural bond orbital (NBO) calculations showed the characteristics of the electronic delocalization for the two six-membered rings with chair conformations.
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.
High-pressure compressibility and vibrational properties of (Ca,Mn)CO_{3}
Liu, Jin; Caracas, Razvan; Fan, Dawei; Bobocioiu, Ema; Zhang, Dongzhou; Mao, Wendy L.
2016-12-01
Knowledge of potential carbon carriers such as carbonates is critical for our understanding of the deep-carbon cycle and related geological processes within the planet. Here we investigated the high-pressure behavior of (Ca,Mn)CO_{3} up to 75 GPa by synchrotron single-crystal X-ray diffraction, laser Raman spectroscopy, and theoretical calculations. MnCO_{3}-rich carbonate underwent a structural phase transition from the CaCO_{3}-I structure into the CaCO_{3}-VI structure at 45–48 GPa, while CaCO_{3}-rich carbonate transformed into CaCO_{3}-III and CaCO_{3}-VI at approximately 2 and 15 GPa, respectively. The equation of state and vibrational properties of MnCO_{3}-rich and CaCO_{3}-rich carbonates changed dramatically across the phase transition. The CaCO_{3}-VI-structured CaCO_{3}-rich and MnCO_{3}-rich carbonates were stable at room temperature up to at least 53 and 75 GPa, respectively. In conclusion, the addition of smaller cations (e.g., Mn^{2+}, Mg^{2+}, and Fe^{2+}) can enlarge the stability field of the CaCO_{3}-I phase as well as increase the pressure of the structural transition into the CaCO_{3}-VI phase.
High-pressure compressibility and vibrational properties of (Ca,Mn)CO _{3}
Liu, Jin; Caracas, Razvan; Fan, Dawei; Bobocioiu, Ema; Zhang, Dongzhou; Mao, Wendy L.
2016-12-01
Knowledge of potential carbon carriers such as carbonates is critical for our understanding of the deep-carbon cycle and related geological processes within the planet. Here we investigated the high-pressure behavior of (Ca,Mn)CO_{3} up to 75 GPa by synchrotron single-crystal X-ray diffraction, laser Raman spectroscopy, and theoretical calculations. MnCO_{3}-rich carbonate underwent a structural phase transition from the CaCO_{3}-I structure into the CaCO_{3}-VI structure at 45–48 GPa, while CaCO_{3}-rich carbonate transformed into CaCO_{3}-III and CaCO_{3}-VI at approximately 2 and 15 GPa, respectively. The equation of state and vibrational properties of MnCO_{3}-rich and CaCO_{3}-rich carbonates changed dramatically across the phase transition. The CaCO_{3}-VI-structured CaCO_{3}-rich and MnCO_{3}-rich carbonates were stable at room temperature up to at least 53 and 75 GPa, respectively. The addition of smaller cations (e.g., Mn^{2+}, Mg^{2+}, and Fe^{2+}) can enlarge the stability field of the CaCO_{3}-I phase as well as increase the pressure of the structural transition into the CaCO_{3}-VI phase.
Šipr, Ondřej; Vackář, Jiří; Kuzmin, Alexei
2016-11-01
Polarization-dependent damping of the fine structure in the Cu K-edge spectrum of creatinium tetrachlorocuprate [(creat)2CuCl4] in the X-ray absorption near-edge structure (XANES) region is shown to be due to atomic vibrations. These vibrations can be separated into two groups, depending on whether the respective atoms belong to the same molecular block; individual molecular blocks can be treated as semi-rigid entities while the mutual positions of these blocks are subject to large mean relative displacements. The effect of vibrations can be efficiently included in XANES calculations by using the same formula as for static systems but with a modified free-electron propagator which accounts for fluctuations in interatomic distances.
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
Cusack, S; Doster, W
1990-01-01
Inelastic neutron scattering spectra of myoglobin hydrated to 0.33 g water (D2O)/g protein have been measured in the low frequency range (1-150 cm-1) at various temperatures between 100 and 350 K. The spectra at low temperatures show a well-resolved maximum in the incoherent dynamic structure factor Sinc(q, omega) at approximately 25 cm-1 and no elastic broadening. This maximum becomes gradually less distinct above 180 K due to the increasing amplitude of quasielastic scattering which extends out to 30 cm-1. The vibrational frequency distribution derived independently at 100 and 180 K are very similar, suggesting harmonic behavior at these temperatures. This result has been used to separate the vibrational motion from the quasielastic motion at temperatures above 180 K. The form of the density of states of myoglobin is discussed in relation to that of other amorphous systems, to theoretical calculations of low frequency modes in proteins, and to previous observations by electron-spin relaxation of fractal-like spectral properties of proteins. The onset of quasielastic scattering above 180 K is indicative of a dynamic transition of the system and correlates with an anomalous increase in the atomic mean-squared displacements observed by Mössbauer spectroscopy (Parak, F., E. W. Knapp, and D. Kucheida. 1982. J. Mol. Biol. 161: 177-194.) and inelastic neutron scattering (Doster, W., S. Cusack, and W. Petry, 1989. Nature [Lond.]. 337: 754-756.) Similar behavior is observed for a hydrated powder of lysozyme suggesting that the low frequency dynamics of globular proteins have common features. PMID:2166599
Vibrational spectroscopic study on pH dependence of some diazines
NASA Astrophysics Data System (ADS)
Billes, F.; Gál, M.
1986-03-01
The infrared and Raman spectra of several pyrazines and pyridazines were measured in a wide acidity range. Methods of measurements were elaborated for extreme acidity conditions. The approximate assignments of some spectra were determined. The spectra show bands with pH depending frequencies and intensities and give information on the solute—solvent interaction.
Tunable Passive Vibration Suppressor
NASA Technical Reports Server (NTRS)
Boechler, Nicholas (Inventor); Dillon, Robert Peter (Inventor); Daraio, Chiara (Inventor); Davis, Gregory L. (Inventor); Shapiro, Andrew A. (Inventor); Borgonia, John Paul C. (Inventor); Kahn, Daniel Louis (Inventor)
2016-01-01
An apparatus and method for vibration suppression using a granular particle chain. The granular particle chain is statically compressed and the end particles of the chain are attached to a payload and vibration source. The properties of the granular particles along with the amount of static compression are chosen to provide desired filtering of vibrations.
Local structure and vibrational properties of alpha-Pu, alpha-Uand the alpha-U charge density wave
Nelson, E.J.; Allen, P.G.; Blobaum, K.J.M.; Wall, W.A.; Booth, C.H.
2004-08-10
The local atomic environment and vibrational properties of atoms in monoclinic pure {alpha}-plutonium as well as orthorhombic pure a-uranium and its low-temperature charge-density-wave (CDW) modulation are examined by extended x-ray absorption fine structure spectroscopy (EXAFS). Pu L{sub III}-edge and U L{sub III}-edge EXAFS data measured at low temperatures verify the crystal structures of {alpha}-U and {alpha}-Pu samples previously determined by x-ray diffraction and neutron scattering. Debye-Waller factors from temperature-dependent EXAFS measurements are fit with a correlated Debye model. The observed Pu-Pu bond correlated Debye temperature of {theta}{sub cD}({alpha}-Pu) = 162 {+-} 5 K for the pure {alpha}-Pu phase agrees with our previous measurement of the correlated Debye temperature of the gallium-containing {alpha}{prime}-Pu phase in a mixed phase 1.9 at% Ga-doped {alpha}{prime}-Pu/{delta}-Pu alloy. The temperature dependence of the U-U nearest neighbor Debye-Waller factor exhibits a sharp discontinuity in slope near T{sub CDW} = 43 K, the transition temperature at which the charge-density wave (CDW) in {alpha}-U condenses from a soft phonon mode along the (100) direction. Our measurement of the CDW using EXAFS is the first observation of the structure of the CDW in polycrystalline {alpha}-U. The different temperature dependence of the Debye-Waller factor for T < T{sub CDW} can be modeled by the change in bond length distributions resulting from condensation of the charge density wave. For T > T{sub CDW}, the observed correlated Debye temperature of {theta}{sub cD}({alpha}-U) = 199 {+-} 3 K is in good agreement with other measurements of the Debye temperature for polycrystalline {alpha}-U. CDW structural models fit to the {alpha}-U EXAFS data support a squared CDW at the lowest temperatures, with a displacement amplitude of {var_epsilon} = 0.05 {+-} 0.02 {angstrom}.
Local Structure and Vibrational Properties of alpha-Pu, alpha-U, and the alpha-U Charge Density Wave
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}.
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.
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.
Sun, Wenqi; Yuan, Guozan; Liu, Jingxin; Ma, Li; Liu, Chengbu
2013-04-01
The title molecule (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline (DPEQ) was synthesized and characterized by FT-IR, UV-vis, NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results indicate that the theoretical vibrational frequencies, 1H and 13C NMR chemical shift values show good agreement with experimental data. The electronic properties like UV-vis spectral analysis and HOMO-LUMO analysis of DPEQ have been reported and compared with experimental data. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP).
NASA Astrophysics Data System (ADS)
Sun, Wenqi; Yuan, Guozan; Liu, Jingxin; Ma, Li; Liu, Chengbu
2013-04-01
The title molecule (E)-2-[2-(2,6-dichlorophenyl)ethenyl]-8-hydroxyquinoline (DPEQ) was synthesized and characterized by FT-IR, UV-vis, NMR spectroscopy. The molecular geometry, vibrational frequencies and gauge independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the compound in the ground state have been calculated by using the density functional theory (DFT) method. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. The calculated results indicate that the theoretical vibrational frequencies, 1H and 13C NMR chemical shift values show good agreement with experimental data. The electronic properties like UV-vis spectral analysis and HOMO-LUMO analysis of DPEQ have been reported and compared with experimental data. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecule has been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP).
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 ND and 13CO 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 ND and 13CO 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 NH 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.
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.
Theoretical Studies of Electronic, Vibrational, and Structural Properties of Solids under Pressure.
1993-01-01
Periodic Table . The pressure-dependences of Raman-active phonon modes of high-pressure, metallic phases of silicon, germanium, and tin are studied within the frozen-phonon approximation. In addition, the structural properties of a recently discovered orthorhombic phase of silicon are calculated. The aim of these two investigations is to understand and explain recent experimental results. A third investigation predicts the existence of an orthorhombic, high-pressure phase of germanium. (2) Part II focuses on group V of the Periodic Table . The
Mechanical properties of sorbents depending on nanopore sizes
NASA Astrophysics Data System (ADS)
Kolesnikova, A. S.
2017-07-01
The effect of the nanopore size on the mechanical properties of a porous carbon material with the density of 1.4 g/cm3 is discussed. The atomistic models of porous carbon materials depending on the nanopore size are constructed. The numerical experiments are implemented with using the molecular mechanical method based on the Brenner potential. The Young's moduli are evaluated for porous carbon structures at certain nanopore dimensions and are found to decrease with the enlarging nanopores.
Momentum dependences of charmonium properties from lattice QCD
NASA Astrophysics Data System (ADS)
Ding, Heng-Tong
2013-05-01
Charmonia produced in initial hard parton scatterings during heavy ion collisions move with respect to the medium rather than flow with the medium. Lattice studies suggest that charmonium bound states at the rest are dissociated at T≳1.5Tc. We present results on momentum dependences of charmonium properties in a hot medium from lattice QCD Monte Carlo simulations. The dispersion relation of the screening mass and the change of correlation and spectral functions at various temperatures and momenta are discussed.
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.
NASA Astrophysics Data System (ADS)
Suezawa, M.; Fukata, N.; Saito, M.; Yamada-Kaneta, H.
2001-12-01
We studied the temperature dependences of line widths and peak positions of optical absorptions due to the hydrogen bound to point defects and acceptors in Si. Specimens were prepared from floating-zone-grown Si crystals of high-purity and of p-type, doped with group III acceptors. They were doped with H by heating at 1300°C in H 2 gas followed by quenching. The former specimen was then irradiated with 3 MeV electrons at RT to form complexes of H and point defects and the latter specimens were annealed at 150°C to form H-acceptor pairs. We measured their optical absorption spectra by an FT-IR spectrometer in the temperature range of 6 K and RT. Peaks due to localized vibrational modes of H bound to acceptors and point defects were well fitted with Lorentzian line shapes. The temperature dependences of those line widths and peak positions were analyzed with the dephasing model proposed by Persson and Ryberg.
Karnan, M; Balachandran, V; Murugan, M; Murali, M K
2014-09-15
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. Copyright © 2014 Elsevier B.V. All rights reserved.
Chapela, Gustavo A; Díaz-Herrera, Enrique; Armas-Pérez, Julio C; Quintana-H, Jacqueline
2013-06-14
The effect of flexibility on liquid-vapor and interfacial properties of tangent linear vibrating square well chains is studied. Surface tension, orthobaric densities, vapor pressures, and interfacial thicknesses are reported and analyzed using corresponding states principles. Discontinuous molecular dynamics simulations in two and three dimensions are performed on rigid tangent linear vibrating square well chains of different lengths. In the case of two dimensions, simulation results of completely flexible tangent linear vibrating square well chains are also reported. Properties are calculated for chains of 2-12 monomers. Rigidity is controlled by trapping the first and last monomer in the chain in a vibrating well at half of the distance of the whole chain. Critical property values are reported as obtained from orthobaric densities, surface tensions, and vapor pressures. For the fully flexible chains, the critical temperatures increase with chain length but the effect saturates. In contrast, the critical temperatures increase for the rigid chains until no more critical point is found.
Investigating the Spectral Dependence of Biomass Burning Aerosol Optical Properties
NASA Astrophysics Data System (ADS)
Odwuor, A.; Corr, C.; Pusede, S.
2016-12-01
Aerosol optical properties, such as light absorption and scattering, are important for understanding how aerosols affect the global radiation budget and for comparison with data gathered from remote sensing. It has been established that the optical properties of aerosols are wavelength dependent, although some remote sensing measurements do not consider this. Airborne measurements of these optical properties were used to calculate the absorption Angstrom exponent, a parameter that characterizes the wavelength dependence of light absorption by aerosols, and single scattering albedo, which measures the relative magnitude of light scattering to total extinction (scattering and absorption combined). Aerosols produced by biomass burning in Saskatchewan, Canada in July 2008 and a forest fire in Southern California, U.S. in June 2016 were included in this analysis. These wildfires were sampled by the NASA DC-8 aircraft during the Arctic Research of the Composition of the Troposphere from Aircraft and Satellites (ARCTAS) and NASA Student Airborne Research Program (SARP) missions, respectively. Aerosol absorption was measured using a particle soot photometer (PSAP) at 470, 532 and 660 nm. Scattering was measured using a 3-wavelength (450, 550 and 700 nm) nephelometer. Absorption Angstrom exponents were calculated at 470 and 660 nm and single scattering albedos were calculated at 450 and 550 nm. Results of this study indicate that disregarding the wavelength dependence of organic aerosol can understate the positive radiative forcing (warming) associated with aerosol absorption.
Characterizing the temperature dependence of electronic packaging-material properties
NASA Astrophysics Data System (ADS)
Fu, Chia-Yu; Ume, Charles
1995-06-01
A computer-controlled, temperature-dependent material characterization system has been developed for thermal deformation analysis in electronic packaging applications, especially for printed wiring assembly warpage study. For fiberglass-reinforced epoxy (FR-4 type) material, the Young's moduli decrease to as low as 20-30% of the room-temperature values, while the shear moduli decrease to as low as 60-70% of the room-temperature values. The electrical resistance strain gage technique was used in this research. The test results produced overestimated values in property measurements, and this was shown in a case study. A noncontact strau]n measurement technique (laser extensometer) is now being used to measure these properties. Discrepancies of finite-element warpage predictions using different property values increase as the temperature increases from the stress-free temperature.
Conductive magnetorheological elastomer: fatigue dependent impedance-mechanic coupling properties
NASA Astrophysics Data System (ADS)
Wang, Yu; Xuan, Shouhu; Ge, Lin; Wen, Qianqian; Gong, Xinglong
2017-01-01
This work investigated the relationship between the impedance properties and dynamic mechanical properties of magnetorheological elastomers (MREs) under fatigue loading. The storage modulus and the impedance properties of MREs were highly influenced by the pressure and magnetic field. Under the same experimental condition, the two characteristics exhibited similar fatigue dependent change trends. When pressure was smaller than 10 N, the capacitance of MRE could be divided into four sections with the increase of the cyclic numbers. The relative equivalent circuit model was established to fit the experimental results of the impedance spectra. Each parameter of circuit element reflected the change of fatigue loading, relative microstructure of MRE, MRE-electrode interface layer, respectively. Based on the above analysis, the real-time and nondestructive impedance method was demonstrated to be high potential on detecting the fatigue of the MRE device.
Temperature-Dependent Dielectric Properties of Al/Epoxy Nanocomposites
NASA Astrophysics Data System (ADS)
Wang, Zijun; Zhou, Wenying; Sui, Xuezhen; Dong, Lina; Cai, Huiwu; Zuo, Jing; Chen, Qingguo
2016-06-01
Broadband dielectric spectroscopy was carried out to study the transition in electrical properties of Al/epoxy nanocomposites over the frequency range of 1-107 Hz and the temperature range of -20°C to 200°C. The dielectric permittivity, dissipation factor, and electrical conductivity of the nanocomposites increased with temperature and showed an abrupt increase around the glass transition temperature ( T g). The results clearly reveal an interesting transition of the electrical properties with increasing temperature: insulator below 70°C, conductor at about 70°C. The behavior of the transition in electrical properties of the nanocomposites was explored at different temperatures. The presence of relaxation peaks in the loss tangent and electric modulus spectra of the nanocomposites confirms that the chain segmental dynamics of the polymer is accompanied by the absorption of energy given to the system. It is suggested that the temperature-dependent transition of the electric properties in the nanocomposite is closely associated with the α-relaxation. The large increase in the dissipation factor and electric conductivity depends on the direct current conduction of thermally activated charge carriers resulting from the epoxy matrix above T g.
Concentration dependence of rheological properties of telechelic associative polymer solutions
NASA Astrophysics Data System (ADS)
Uneyama, Takashi; Suzuki, Shinya; Watanabe, Hiroshi
2012-09-01
We consider concentration dependence of rheological properties of associative telechelic polymer solutions. Experimental results for model telechelic polymer solutions show rather strong concentration dependence of rheological properties. For solutions with relatively high concentrations, linear viscoelasticity deviates from the single Maxwell behavior. The concentration dependence of characteristic relaxation time and moduli is different in high- and low-concentration cases. These results suggest that there are two different concentration regimes. We expect that densely connected (well percolated) networks are formed in high-concentration solutions, whereas sparsely connected (weakly percolated) networks are formed in low-concentration solutions. We propose single chain type transient network models to explain experimental results. Our models incorporate the spatial correlation effect of micellar cores and average number of elastically active chains per micellar core (the network functionality). Our models can reproduce nonsingle Maxwellian relaxation and nonlinear rheological behavior such as the shear thickening and thinning. They are qualitatively consistent with experimental results. In our models, the linear rheological behavior is mainly attributable to the difference of network structures (functionalities). The nonlinear rheological behavior is attributable to the nonlinear flow rate dependence of the spatial correlation of micellar core positions.
Baczyk, M; Hałuszka, A; Mrówczyński, W; Celichowski, J; Krutki, P
2013-06-01
The study aimed at determining the influence of a whole body vibration (WBV) on electrophysiological properties of spinal motoneurons. The WBV training was performed on adult male Wistar rats, 5 days a week, for 5 wk, and each daily session consisted of four 30-s runs of vibration at 50 Hz. Motoneuron properties were investigated intracellularly during experiments on deeply anesthetized animals. The experimental group subjected to the WBV consisted of seven rats, and the control group of nine rats. The WBV treatment induced no significant changes in the passive membrane properties of motoneurons. However, the WBV-evoked adaptations in excitability and firing properties were observed, and they were limited to fast-type motoneurons. A significant decrease in rheobase current and a decrease in the minimum and the maximum currents required to evoke steady-state firing in motoneurons were revealed. These changes resulted in a leftward shift of the frequency-current relationship, combined with an increase in slope of this curve. The functional relevance of the described adaptive changes is the ability of fast motoneurons of rats subjected to the WBV to produce series of action potentials at higher frequencies in a response to the same intensity of activation. Previous studies proved that WBV induces changes in the contractile parameters predominantly of fast motor units (MUs). The data obtained in our experiment shed a new light to possible explanation of these results, suggesting that neuronal factors also play a substantial role in MU adaptation.
Spin polarization dependence of quasiparticle properties in graphene
NASA Astrophysics Data System (ADS)
Qaiumzadeh, A.; Jahanbani, Kh.; Asgari, Reza
2012-06-01
We address spin polarization dependence of graphene's Fermi liquid properties quantitatively using a microscopic random phase approximation theory in an interacting spin-polarized Dirac electron system. We show an enhancement of the minority-spin many-body velocity renormalization at fully spin polarization due to reduction in the electron density and consequently increase in the interaction between electrons near the Fermi surface. We also show that the spin dependence of the Fermi velocity in the chiral Fermi systems is different than that in a conventional two-dimensional electron liquid. In addition, we show that the ratio of the majority-to-minority-spin lifetime is smaller than unity and related directly to the polarization and electron energy. The spin-polarization dependence of the carrier Fermi velocity is of significance in various spintronic applications.
NASA Astrophysics Data System (ADS)
Sen, Osman Taha; Dreyer, Jason T.; Singh, Rajendra
2014-12-01
In this article, a feasibility study of controlling the low frequency torque response of a disc brake system with modulated actuation pressure (in the open loop mode) is conducted. First, a quasi-linear model of the torsional system is introduced, and analytical solutions are proposed to incorporate the modulation effect. Tractable expressions for three different modulation schemes are obtained, and conditions that would lead to a reduction in the oscillatory amplitudes are identified. Second, these conditions are evaluated with a numerical model of the torsional system with clearance nonlinearity, and analytical solutions are verified in terms of the trends observed. Finally, a laboratory experiment with a solenoid valve is built to modulate actuation pressure with a constant duty cycle, and time-frequency domain data are acquired. Measurements are utilized to assess analytical observations, and all methods show that the speed-dependent brake torque amplitudes can be altered with an appropriate modulation of actuation pressure.
Balachandran, V; Lalitha, S; Rajeswari, S; Rastogi, V K
2014-01-01
The experimental FT-IR (4000-400 cm(-1)) and FT-Raman (3500-100 cm(-1)) spectra of p-(p-hydroxyphenoxy) benzoic acid have been recorded. Quantum chemical calculations of energies, geometries, and vibrational wavenumbers of p-(p-hydroxyphenoxy) benzoic acid (PPHPBA) are carried out using HF and DFT/B3LYP methods with 6-311G (d,p) basis set. The optimized geometrical parameters obtained by B3LYP method show a good agreement with experimental data. The difference between the observed and scaled wave number values of most of the fundamentals is very small. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated with scaled quantum mechanical method. The calculated HOMO and LUMO energies allow the calculation of atomic and molecular properties and they also show that charge transfer occurs in the molecule. A detailed molecular picture of PPHPBA and its intermolecular interactions were obtained from NBO analysis. The temperature dependence of various thermodynamic parameters was also studied. The paramagnetic behavior of the molecule under consideration has been investigated and the variation of paramagnetic susceptibility with temperature has been studied. Crown Copyright © 2013. Published by Elsevier B.V. All rights reserved.
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.
Courtine, Grégoire; De Nunzio, Alessandro Marco; Schmid, Micaela; Beretta, Maria Vittoria; Schieppati, Marco
2007-01-01
We performed a whole-body mapping study of the effect of unilateral muscle vibration, eliciting spindle Ia firing, on the control of standing and walking in humans. During quiet stance, vibration applied to various muscles of the trunk-neck system and of the lower limb elicited a significant tilt in whole body postural orientation. The direction of vibration-induced postural tilt was consistent with a response compensatory for the illusory lengthening of the stimulated muscles. During walking, trunk-neck muscle vibration induced ample deviations of the locomotor trajectory toward the side opposite to the stimulation site. In contrast, no significant modifications of the locomotor trajectory could be detected when vibrating various muscles of the lower as well as upper limb. The absence of correlation between the effects of muscle vibration during walking and standing dismisses the possibility that vibration-induced postural changes can account for the observed deviations of the locomotor trajectory during walking. We conclude that the dissimilar effects of trunk-neck and lower limb muscle vibration during walking and standing reflect a general sensory-motor plan, whereby muscle Ia input is processed according to both the performed task and the body segment from which the sensory inflow arises.
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
NASA Astrophysics Data System (ADS)
Kirillov, Andrey
We apply Landau-Zener and Rosen-Zener approximations to obtain analytical formulas for the calculation of quenching rate coefficients of electronically excited states of N2 and O2. This method has allowed us to estimate contributions of intramolecular and intermolecular electron energy transfer processes in the quenching. Using a modified Treanor distribution on vibrational levels for in ground state molecules we have investigated an influence of the vibrational excitation on the rate coefficients. Special attention is paid to energy transfer processes related with the afterglow in laboratory discharges. It is found that there is the influence of vibrational temperature on the coefficients. A dependence of the rate coefficients on translational temperature is studied for few states of N2 and O2. It is shown that for some states there is good agreement of results of theoretical calculations with available experimental data.
Measurement of Thermal Dependencies of PBG Fiber Properties
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
Optical Vibrational and Structural Properties of Ge1-xSnx Alloys by UHV-CVD
2002-01-01
shown in Figure 4. SAED patterns confirm that the material has a cubic structure . There is an appreciable splitting of the spots in the diffraction...an extended random alloy with the diamond- cubic structure . Peaks corresponding to Sn-Sn vibrations were not detected in the Raman spectra. Finally we
Nemausat, Ruidy; Gervais, Christel; Brouder, Christian; Trcera, Nicolas; Bordage, Amélie; Coelho-Diogo, Cristina; Florian, Pierre; Rakhmatullin, Aydar; Errea, Ion; Paulatto, Lorenzo; Lazzeri, Michele; Cabaret, Delphine
2017-02-22
A combined experimental-theoretical study on the temperature dependence of the X-ray absorption near-edge structure (XANES) and nuclear magnetic resonance (NMR) spectra of periclase (MgO), spinel (MgAl2O4), corundum (α-Al2O3), berlinite (α-AlPO4), stishovite and α-quartz (SiO2) is reported. Predictive calculations are presented when experimental data are not available. For these light-element oxides, both experimental techniques detect systematic effects related to quantum thermal vibrations which are well reproduced by density-functional theory simulations. In calculations, thermal fluctuations of the nuclei are included by considering nonequilibrium configurations according to finite-temperature quantum statistics at the quasiharmonic level. The influence of nuclear quantum fluctuations on XANES and NMR spectroscopies is particularly sensitive to the coordination number of the probed cation. Furthermore, the relative importance of nuclear dynamics and thermal expansion is quantified over a large range of temperatures.
Weston, Ralph E; Barker, John R
2006-06-29
Experimental data for the photoisomerization of trans-stilbene (S(1)) in thermal bath gases at pressures up to 20 bar obtained previously by Meyer, Schroeder, and Troe (J. Phys. Chem. A 1999, 103, 10528-10539) are modeled by using a full collisional-reaction master equation that includes non-RRKM (Rice-Ramsperger-Kassel-Marcus) effects due to slow intramolecular vibrational energy redistribution (IVR). The slow IVR effects are modeled by incorporating the theoretical results obtained recently by Leitner et al. (J. Phys. Chem. A 2003, 107, 10706-10716), who used the local random matrix theory. The present results show that the experimental rate constants of Meyer et al. are described to within about a factor of 2 over much of the experimental pressure range. However, a number of assumptions and areas of disagreement will require further investigation. These include a discrepancy between the calculated and experimental thermal rate constants near zero pressure, a leveling off of the experimental rate constants that is not predicted by theory and which depends on the identity of the collider gas, the need to use rate constants for collision-induced IVR that are larger than the estimated total collision rate constants, and the choice of barrier-crossing frequency. Despite these unsettled issues, the theory of Leitner et al. shows great promise for accounting for possible non-RRKM effects in an important class of reactions.
NASA Astrophysics Data System (ADS)
Titov, S. V.; Tovbin, Yu. K.
2016-11-01
A molecular model developed earlier for a polar fluid within the lattice gas model is supplemented by considering the vibrational motions of molecules using water as an example. A combination of point dipole and Lennard-Jones potentials from SPC parametrization is chosen as the force field model for the molecule. The main thermodynamic properties of liquid water (density, internal energy, and entropy) are studied as functions of temperature. There is qualitative agreement between the calculation results and the experimental data. Ways of refining the molecular theory are discussed.
Vibrational spectroscopy and dynamics of W(CO)6 in solid methane as a probe of lattice properties
NASA Astrophysics Data System (ADS)
Thon, Raphael; Chin, Wutharath; Chamma, Didier; Galaup, Jean-Pierre; Ouvrard, Aimeric; Bourguignon, Bernard; Crépin, Claudine
2016-12-01
Methane solids present more than one accessible crystalline phase at low temperature at zero pressure. We trap W(CO)6 in CH4 and CD4 matrices between 8 and 35 K to probe the interaction between an impurity and its surrounding molecular solid under various physical conditions. Linear and nonlinear vibrational spectroscopies of W(CO)6 highlight different kinds of interaction and reveal new and remarkable signatures of the phase transition of methane. The structures in the absorption band of the antisymmetric CO stretching mode exhibit a clear modification at the transition between phase II and phase I in CH4 and motional narrowing is observed upon temperature increase. The vibrational dynamics of this mode is probed in stimulated photon echo experiments performed with a femtosecond IR laser. A short component around 10 ps is detected in the population relaxation lifetime in the high temperature phase of solid CH4 (phase I) and disappears at lower temperatures (phase II) where the vibrational lifetime is in the hundreds of ps. The analysis of the nonlinear time-resolved results suggests that the short component comes from a fast energy transfer between the vibrational excitation of the guest and the lattice in specific families of sites. Such fast transfers are observed in the case of W(CO)6 trapped in CD4 because of an energy overlap of the excitation of W(CO)6 and a lattice vibron. In solid CH4, even when these V-V transfers are not efficient, pure dephasing processes due to the molecular nature of the host occur: they are temperature dependent without a clear modification at the phase transition.
Pressure Dependent Electronic Properties of Organic Semiconductors from First Principles
NASA Astrophysics Data System (ADS)
Knuth, Franz; Carbogno, Christian; Blum, Volker; Scheffler, Matthias
2015-03-01
The electronic properties of organic semiconductors typically exhibit a significant dependence on the strain, stress, and pressure. In this contribution, we present the theoretical background, assessment of approximations, and results of electronic and transport properties in the framework of density-functional theory. Our implementation considers the analytical strain derivatives (stress tensor) including the contributions that stem from (a) van-der-Waals interactions and (b) the Fock-exchange in hybrid functionals. We validate our approach by investigating the geometric and electronic changes that occur in polyacetylene and anthracene under hydrostatic pressure. We show that the fraction of exact exchange included in the calculations is critical - and non-trivial to choose - for a correct description of these systems. Furthermore, we point out trends for the electrical conductivity under pressure and identify the dominant charge carriers and transport directions.
The passive properties of muscle fibers are velocity dependent.
Rehorn, Michael R; Schroer, Alison K; Blemker, Silvia S
2014-02-07
The passive properties of skeletal muscle play an important role in muscle function. While the passive quasi-static elastic properties of muscle fibers have been well characterized, the dynamic visco-elastic passive behavior of fibers has garnered less attention. In particular, it is unclear how the visco-elastic properties are influenced by lengthening velocity, in particular for the range of physiologically relevant velocities. The goals of this work were to: (i) measure the effects of lengthening velocity on the peak stresses within single muscle fibers to determine how passive behavior changes over a range of physiologically relevant lengthening rates (0.1-10Lo/s), and (ii) develop a mathematical model of fiber viscoelasticity based on these measurements. We found that passive properties depend on strain rate, in particular at the low loading rates (0.1-3Lo/s), and that the measured behavior can be predicted across a range of loading rates and time histories with a quasi-linear viscoelastic model. In the future, these results can be used to determine the impact of viscoelastic behavior on intramuscular stresses and forces during a variety of dynamic movements. © 2013 Published by Elsevier Ltd.
THE PASSIVE PROPERTIES OF MUSCLE FIBERS ARE VELOCITY DEPENDENT
Rehorn, Michael R.; Schroer, Alison K.; Blemker, Silvia S.
2014-01-01
The passive properties of skeletal muscle play an important role in muscle function. While the passive quasi-static elastic properties of muscle fibers have been well characterized, the dynamic visco-elastic passive behavior of fibers has garnered less attention. In particular, it is unclear how the visco-elastic properties are influenced by lengthening velocity, in particular for the range of physiologically relevant velocities. The goals of this work were to: (i) measure the effects of lengthening velocity on the peak stresses within single muscle fibers to determine how passive behavior changes over a range of physiologically relevant lengthening rates (0.1–10 Lo/s), and (ii) develop a mathematical model of fiber viscoelasticity based on these measurements. We found that passive properties depend on strain rate, in particular at the low loading rates (0.1–3 Lo/s), and that the measured behavior can be predicted across a range of loading rates and time histories with a quasi-linear viscoelastic model. In the future, these results can be used to determine the impact of viscoelastic behavior on intramuscular stresses and forces during a variety of dynamic movements. PMID:24360198
Zeng, Guang; Kelley, Judas; Kish, J Duncan; Liu, Yong
2014-01-23
Modeling of aerosols and cloud formation processes in the marine boundary layer (MBL) require extensive data on hygroscopic properties of relevant methanesulfonate particles, which are currently scarce. In this work, methanesulfonate sodium (CH3SO3Na, MSA-Na), the most abundant methanesulfonate salt, was selected, and its deliquescent and efflorescent properties at temperatures relevant to the lower troposphere were studied using an ATR-FTIR flow system. To validate the approach, we investigated hygroscopic properties of NaCl particles, and our measured deliquescent relative humidity (DRH) and efflorescent relative humidity (ERH) of the NaCl particles obtained from the changes in integrated absorbance of water peaks in infrared spectra agreed with literature data well. We then reported DRH and ERH of MSA-Na particles as a function of temperature for the first time using both the changes in integrated absorbance of water peaks and the changes in peak position and shape of CH3SO3(-) symmetric and asymmetric vibrational modes. Our experiments showed that MSA-Na particles present quite different temperature-dependent hygroscopic behaviors from NaCl. Both the DRH and ERH of MSA-Na particles increase with decreasing temperatures. Due to the significant differences in temperature-dependent DRH and ERH, NaCl particles, if processed in MBL by methanesulfonic acid, are expected to deliquesce slightly earlier during a hydration process but effloresce at a much earlier stage during a dehydration process, especially at lower temperatures. This could considerably influence phase, size, and water content of sea salt aerosols and consequently their reactivity, lifetime, and impacts on atmospheric chemistry and climate systems.
Shape-Dependent Nonlinear Optical Properties of Anisotropic Gold Nanoparticles.
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.
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.
Concentration-dependent correlated scattering properties of Intralipid 20% dilutions.
Raju, Michael; Unni, Sujatha Narayanan
2017-02-01
Dilutions of Intralipid 20% are widely used as optical phantoms for mimicking scattering properties of turbid media such as tissues. One of the frequently used methodologies for quantifying the scattering coefficient and anisotropy of Intralipid 20% is the use of single-particle Mie scattering theory, which in fact is not valid for nontenuous media. Hence, two methodologies consisting of analytical wave theory and effective medium theory, incorporating particle size distribution and concentration-dependent correlated scattering phenomena, are used to estimate the effective scattering coefficient and anisotropy of Intralipid 20% dilutions (1%-100% v/v) from 380 to 1000 nm.
NASA Astrophysics Data System (ADS)
Munro, James J.; Ramanlal, Jayesh; Tennyson, Jonathan; Mussa, Hamse Y.
Calculations are presented for the vibrational states of on a potential with the correct dissociation properties (Molec. Phys., 98, 261 (2000)) using both Radau and Jacobi coordinates. This potential is found to support horseshoe states at low to intermediate energies. Near the dissociation limit a new class of long-range states, called asymptotic vibrational states (AVS), is found. These states are similar to those suggested to explain the observed near-dissociation spectrum of . The possible consequences of such states are discussed.
Voltage dependence of membrane properties of trigeminal root ganglion neurons.
Puil, E; Gimbarzevsky, B; Miura, R M
1987-07-01
1. Membrane potentials of trigeminal root ganglion neurons were varied systematically by intracellular injections of long-lasting step currents to determine the voltage dependence of their membrane electrical properties. The complex impedance and impedance magnitude functions were first determined using oscillatory input currents superimposed on these step currents. 2. Systematic step variations in the membrane potential led to qualitative changes in the impedance magnitude functions. Depolarization of neurons exhibiting resonance at their initial resting membrane potentials resulted in a reduction in the resonance behavior. Hyperpolarization of these neurons to membrane potentials of about -80 to -90 mV led to a disappearance of the resonant peak but increased the maximum of the impedance magnitude. 3. The complex impedance data were fitted with a neuronal model derived from linearized Hodgkin-Huxley-like equations, yielding estimates for the membrane properties. The four parameters of the model were 1) a time invariant, resting membrane conductance, Gr, 2) a voltage- and time-dependent conductance, GL, 3) a time constant, tau u, for the unknown ionic channels that are activated by the 2- to 5-mV oscillatory perturbation of the stepped membrane potential, and 4) Ci, the input capacitance. 4. The results of the curve-fitting procedures suggested that all parameters depended on membrane voltage. The most voltage-dependent parameters were GL and tau u throughout a 25- to 30-mV range that was subthreshold to the production of action potentials. Both Gr and GL increased with subthreshold depolarization. 5. These impedance data suggest the very important role of the membrane potential of the trigeminal root ganglion neurons on their abilities to synthesize and filter inputted electrical signals.
NASA Astrophysics Data System (ADS)
Tomioka, Takahiro; Takigami, Tadao; Fukuyama, Atsushi; Suzuki, Takashi
This paper discusses the issue of carbody excitation of railway vehicles due to rotation of imbalanced wheelsets and proposes a simple and cost-effective countermeasure. The basic mechanisms of the carbody excitation are first described, then a displacement-dependent rubber bush, which is used for the connection between bogie frame and carbody, is proposed. The displacement-dependent property is realized by introducing a small gap between the rubber and the inner fixture, and the transmission of excitation force with high-frequency and small displacement are isolated by the gap. The small gap can be created naturally just by skipping the bonding process of rubber and inner fixture, so it is very simple and cost-effective countermeasure against this issue. The stiffness property can be tailored to meet the requirements from motional properties of the bogie by applying a Finite Element Analysis (FEA). The effectiveness and validity of the displacement-dependent rubber bushes applied for traction links are investigated and confirmed by both numerical calculation and excitation test using a full-scale test vehicle in the rolling stock testing plant.
NASA Astrophysics Data System (ADS)
Szczypka, Wojciech; Jeleń, Piotr; Koleżyński, Andrzej
2014-10-01
In this work the DFT calculations were carried out by means of Gaussian 09 program using B3LYP XC functional and 6-311G(d) basis set for chosen ladder-like silsesquioxane model clusters. Vibrational frequencies computations and infrared spectra were obtained subsequently for above mentioned structures. The results of topological analysis of total electron density obtained in SCF calculations (Quantum Theory of Atoms in Molecules approach) and structural analysis based on Bond Valence Method are presented in order to analyze length and ramification of ladder-like structures and various functional group influence. The calculated infrared spectra show that peak derived from vibrations of Si-O “chains” is shifting towards lower frequencies with increasing length of the ladder while at the same time, the overall strains (BVM) are diminishing.
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.
Vibrational Properties of α- and σ-Phase Fe-Cr Alloy
NASA Astrophysics Data System (ADS)
Dubiel, S. M.; Cieslak, J.; Sturhahn, W.; Sternik, M.; Piekarz, P.; Stankov, S.; Parlinski, K.
2010-04-01
Experimental and theoretical studies, of the Fe-partial phonon density of states (PDOS) for Fe52.5Cr47.5 alloy having α and σ phases were carried out. The former using the nuclear resonant inelastic x-ray scattering method, and the latter with the direct one. Characteristic features of PDOS, which distinguish one phase from the other, were revealed and successfully reproduced by the theory. Data pertinent to the dynamics such as the Lamb-Mössbauer factor, f, the kinetic energy per atom, Ek, and the mean force constant, D, were directly derived, while vibrational specific heat at constant volume, CV, and vibrational entropy, S were calculated using the Fe partial PDOS. Based on the values of f and CV, we determined Debye temperatures, ΘD. An excellent agreement for some quantities derived from experiment and first-principles theory, like CV and quite good ones for others like D and S were obtained.
NASA Astrophysics Data System (ADS)
Demichelis, Raffaella; Civalleri, Bartolomeo; Ferrabone, Matteo; Dovesi, Roberto
The performance of eleven DFT functionals in describing the equilibrium structure and the vibrational spectra at the Γ point of pyrope (Mg3Al2Si3O12), forsterite (α-Mg2SiO4), α-quartz (α-SiO2) and corundum (α-Al2O3) is discussed. The four systems, for which accurate experimental data are available, are here used as a representative sample of the large aluminosilicates family. Calculations were performed with the periodic ab initio CRYSTAL code by using all-electron Gaussian-type basis sets. All the functionals here considered provide reasonable structural predictions, the hybrid PBE0 giving the least deviation from the experimental unit cell volumes (from -0.3% to +0.6%). At the other extreme, SVWN and SPWLSD (≃-3%) and PBE and PW91 (≃ +3%) provide the largest volume under- and over-estimation, respectively. Vibrational frequencies are more accurate when computed with hybrid functionals, with the best performance provided by B3LYP and WC1LYP (mean absolute differences with respect to experiments evaluated on a set of 134 vibrational frequencies, |{bar Delta}|t ≃ 5.5 cm-1). The three recently proposed GGA functionals, PBEsol, SOGGA-PBE and WC-PBE, provide a good description of the vibrational spectra, of the same quality as the one provided by PBE0 and B1WC (|{bar Delta}|t ≃ 10 cm-1), whereas poorer results are obtained with PBE (|{bar Delta}|t ≃ 17 cm-1).
Shape-dependent light scattering properties of subwavelength silicon nanoblocks.
Ee, Ho-Seok; Kang, Ju-Hyung; Brongersma, Mark L; Seo, Min-Kyo
2015-03-11
We explore the shape-dependent light scattering properties of silicon (Si) nanoblocks and their physical origin. These high-refractive-index nanostructures are easily fabricated using planar fabrication technologies and support strong, leaky-mode resonances that enable light manipulation beyond the optical diffraction limit. Dark-field microscopy and a numerical modal analysis show that the nanoblocks can be viewed as truncated Si waveguides, and the waveguide dispersion strongly controls the resonant properties. This explains why the lowest-order transverse magnetic (TM01) mode resonance can be widely tuned over the entire visible wavelength range depending on the nanoblock length, whereas the wavelength-scale TM11 mode resonance does not change greatly. For sufficiently short lengths, the TM01 and TM11 modes can be made to spectrally overlap, and a substantial scattering efficiency, which is defined as the ratio of the scattering cross section to the physical cross section of the nanoblock, of ∼9.95, approaching the theoretical lowest-order single-channel scattering limit, is achievable. Control over the subwavelength-scale leaky-mode resonance allows Si nanoblocks to generate vivid structural color, manipulate forward and backward scattering, and act as excellent photonic artificial atoms for metasurfaces.
NASA Astrophysics Data System (ADS)
Borah, Mukunda Madhab; Devi, Th. Gomti
2017-05-01
In the present work, L-phenylalanine is studied using the experimental and theoretical methods. The spectral characterization of the molecule has been done using Raman, FTIR, Hartee-Fock(HF), density functional theory (DFT) and vibrational energy distribution analysis (VEDA) calculation. The optimization of the molecule has been studied using basis set HF/6-31G(d,p) and B3LYP/6-31G(d,p) for Hartree Fock and density functional theory calculation. The complete vibrational assignment of the molecule in monomer and dimer states have been attempted. The potential energy distribution and normal mode analysis are also carried out to determine the contributions of bond oscillators in each normal mode. The molecular geometry, HOMO-LUMO energy gap, molecular hardness (η), ionization energy (IE), electron affinity (EA), total energy and dipole moment were determined from the calculated data. The observed experimental and the scaled theoretical results are compared and found to be in good agreement. The vibrational assignment of molecule in different dimer states has also been done using SERS data and better correlated Raman peaks are observed as compare to normal Raman technique.
Theoretical and experimental investigations on vibrational and structural properties of tolazamide
NASA Astrophysics Data System (ADS)
Karakaya, Mustafa; Sert, Yusuf; Kürekçi, Mehmet; Eskiyurt, Buse; Çırak, Çağrı
2015-09-01
In this paper, vibrational spectra of tolazamide have been investigated by ab initio techniques in combination with experimental studies. Data on the FT-IR spectra (400-4000 cm-1) and Laser-Raman spectra (100-4000 cm-1) of tolazamide have been obtained in the solid phase. Assignments corresponding to the vibrational frequencies have been found and interpreted by the contribution of the potential energy distributions. The theoretical results are compared X-ray experimental data for this. Structural parameters such as bond lengths and angles, frequencies and intensities regarding Raman and IR spectra of the compound have been computed by density functional theory and Hartree-Fock methods with 6-311G++(d,p) and 6-31G(d) basis sets. They have been observed that the computed vibrational frequencies and optimized structural parameters are consistent with the corresponding experimental results. In addition, the images of frontier molecular orbitals (highest occupied and lowest unoccupied) have been presented and interpreted.
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
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
Frequency-Dependent Properties of Magnetic Nanoparticle Crystals
Majetich, Sara
2016-05-17
In the proposed research program we will investigate the time- and frequency-dependent behavior of ordered nanoparticle assemblies, or nanoparticle crystals. Magnetostatic interactions are long-range and anisotropic, and this leads to complex behavior in nanoparticle assemblies, particularly in the time- and frequency-dependent properties. We hypothesize that the high frequency performance of composite materials has been limited because of the range of relaxation times; if a composite is a dipolar ferromagnet at a particular frequency, it should have the advantages of a single phase material, but without significant eddy current power losses. Arrays of surfactant-coated monodomain magnetic nanoparticles can exhibit long-range magnetic order that is stable over time. The magnetic domain size and location of domain walls is governed not by structural grain boundaries but by the shape of the array, due to the local interaction field. Pores or gaps within an assembly pin domain walls and limit the domain size. Measurements of the magnetic order parameter as a function of temperature showed that domains can exist at high temoerature, and that there is a collective phase transition, just as in an exchange-coupled ferromagnet. Dipolar ferromagnets are not merely of fundamental interest; they provide an interesting alternative to exchange-based ferromagnets. Dipolar ferromagnets made with high moment metallic particles in an insulating matrix could have high permeability without large eddy current losses. Such nanocomposites could someday replace the ferrites now used in phase shifters, isolators, circulators, and filters in microwave communications and radar applications. We will investigate the time- and frequency-dependent behavior of nanoparticle crystals with different magnetic core sizes and different interparticle barrier resistances, and will measure the magnetic and electrical properties in the DC, low frequency (0.1 Hz - 1 kHz), moderate frequency (10 Hz - 500
Ko, Chang-Yong; Chang, Yunhee; Kim, Sol-Bi; Kim, Shinki; Kim, Gyoosuk; Ryu, Jeicheong; Mun, Musung
2014-01-01
Numerous studies have reported the efficacy of vibration in sensory feedback or substitution devices for users of myoelectric hand prostheses. Although most myoelectric hand prostheses are presently manipulated by a surface electromyogram (sEMG), only a few studies have been conducted on the effect of vibration on an sEMG. This study aimed to determine whether vibration stimulation affects the linear and nonlinear properties of surface electromyography (sEMG) considering the skin properties. The vibration stimuli, with frequencies ranging from 37 to 258 Hz, were applied to the proximal part of the arms of the eight female and seven male subjects. The skinfold thickness, hardness, and vibration threshold at the stimuli loci were measured. The root mean square (rms) and fractal dimension (DF) of the sEMG were measured at a distance of 1 cm in the upward direction from the stimuli loci. Above 223 Hz there were no differences between the rms of the genders in between the vibration stimuli (p > 0.05). Moreover, no differences were observed between the DF of the genders for any frequency (p > 0.05). Above 149 Hz, there were correlations between the rms and the skin hardness in the females. Otherwise, no correlations were observed between the rms and DF and the skin properties in both genders for most of the frequencies (all p > 0.05). These results suggest that vibration stimuli affect the linear properties of the sEMG, but not the nonlinear properties.
NASA Astrophysics Data System (ADS)
Crupi, V.; Faraone, A.; Majolino, D.; Migliardo, P.; Venuti, V.; Villari, V.
A study has been made of vibrational properties in ethylene glycol (EG; H(OCH2CH2)OH) and EG monomethyl ether (EGmE; CH3(OCH2CH2)OH) in solution together with poly(ethylene oxide) (PEO; H(OCH2CH2)nOH) at different concentrations, performed by Fourier transform infrared absorbance (FT-IR) spectroscopy. The results ae compared with previous viscometry and photon correlation spectroscopy (PCS) studies, using EG dimethyl ether (EGdE; CH3(OCH2CH2)OCH3) as solvent as well. These homologous systems differ from each other in the number of OH end groups, in particular two for EG, one for EgmE and zero for EGdE. Combining analysis of the vibrational and transport properties of EG, EGmE and EGdE in solution with PEO over a wide range of concentration made it possible to check the quality (good theta or poor) of these three different solvents and the role played by the hydrogen bond in the various solute-solvent interaction mechanisms, resulting in the well known de Gennes scaling law.
NASA Astrophysics Data System (ADS)
Connétable, Damien
2011-01-01
We present first-principles calculations of carbon and silicon chiral framework structures (CFSs). In this system, proposed recently by Pickard and Needs [Phys. Rev. BPRLTAO1098-012110.1103/PhysRevB.81.014106 81, 014106 (2010)], atoms form only pentagonal cycles. This configuration enables unambiguous analysis of the effects of pentagons on electronic, vibrational, and thermodynamic properties. The local density approximation electronic band gaps in CFSs were found to be equal to or greater than those of clathrates using the same formalism, as confirmed by GW calculations: 1.8 and 5.5 eV for Si and C-CFS, respectively. We show that, as in clathrates, an increasing electronic band gap is correlated with the contraction of the valence bands, resulting from the frustration of the p shells. The electron localized function and Wannier analysis confirm the sp3 nature of the bonds. Finally, we discuss vibrational and related properties. We show that CFSs present singularities, in particular, that the higher frequencies are not located at the Γ point.
NASA Astrophysics Data System (ADS)
Bennaceur, Chafia; Afonso, Carlos; Alves, Sandra; Bossée, Anne; Tabet, Jean-Claude
2013-08-01
Structural elucidation and distinction of isomeric neurotoxic agents remain a challenge. Tandem mass spectrometry can be used for this purpose in particular if a "diagnostic" product ion is observed. Different vibrational activation methods were investigated to enhance formation of diagnostic ions through consecutive processes from O,O-dialkyl alkylphosphonates. Resonant and non-resonant collisional activation and infrared multiphoton dissociation (IRMPD) were used with different mass spectrometers: a hybrid quadrupole Fourier transform ion cyclotron resonance (Qh-FTICR) and a hybrid linear ion trap-Orbitrap (LTQ/Orbitrap). Double resonance (DR) experiments, in ion cyclotron resonance (ICR) cell, were used for unambiguous determination of direct intermediate yielding diagnostic ions. From protonated n-propyl and isopropyl O-O-dialkyl-phosphonates, a diagnostic m/ z 83 ion characterizes the isopropyl isomer. This ion is produced through consecutive dissociation processes. Conditions to favor its formation and observation using different activation methods were investigated. It was shown that with the LTQ, consecutive experimental steps of isolation/activation with modified trapping conditions limiting the low mass cut off (LMCO) effect were required, whereas with FT-ICR by CID and IRMPD the diagnostic ion detection was provided only by one activation step. Among the different investigated activation methods it was shown that by using low-pressure conditions or using non-resonant methods, efficient and fast differentiation of isomeric neurotoxic agents was obtained. This work constitutes a unique comparison of different activation modes for distinction of isomers showing the instrumental dependence characteristic of the consecutive processes. New insights in the dissociation pathways were obtained based on double-resonance IRMPD experiments using a FT-ICR instrument with limitation at low mass values.
Bennaceur, Chafia; Afonso, Carlos; Alves, Sandra; Bossée, Anne; Tabet, Jean-Claude
2013-08-01
Structural elucidation and distinction of isomeric neurotoxic agents remain a challenge. Tandem mass spectrometry can be used for this purpose in particular if a "diagnostic" product ion is observed. Different vibrational activation methods were investigated to enhance formation of diagnostic ions through consecutive processes from O,O-dialkyl alkylphosphonates. Resonant and non-resonant collisional activation and infrared multiphoton dissociation (IRMPD) were used with different mass spectrometers: a hybrid quadrupole Fourier transform ion cyclotron resonance (Qh-FTICR) and a hybrid linear ion trap-Orbitrap (LTQ/Orbitrap). Double resonance (DR) experiments, in ion cyclotron resonance (ICR) cell, were used for unambiguous determination of direct intermediate yielding diagnostic ions. From protonated n-propyl and isopropyl O-O-dialkyl-phosphonates, a diagnostic m/z 83 ion characterizes the isopropyl isomer. This ion is produced through consecutive dissociation processes. Conditions to favor its formation and observation using different activation methods were investigated. It was shown that with the LTQ, consecutive experimental steps of isolation/activation with modified trapping conditions limiting the low mass cut off (LMCO) effect were required, whereas with FT-ICR by CID and IRMPD the diagnostic ion detection was provided only by one activation step. Among the different investigated activation methods it was shown that by using low-pressure conditions or using non-resonant methods, efficient and fast differentiation of isomeric neurotoxic agents was obtained. This work constitutes a unique comparison of different activation modes for distinction of isomers showing the instrumental dependence characteristic of the consecutive processes. New insights in the dissociation pathways were obtained based on double-resonance IRMPD experiments using a FT-ICR instrument with limitation at low mass values.
NASA Astrophysics Data System (ADS)
Gholami, Raheb; Ansari, Reza; Gholami, Yousef
2017-06-01
The aim of the present study is to propose a unified size-dependent higher-order shear deformable plate model for magneto-electro-thermo-elastic (METE) rectangular nanoplates by adopting the nonlocal elasticity theory to capture the size effect, and by utilizing a generalized shape function to consider the effects of transverse shear deformation and rotary inertia. By considering various shape functions, the proposed plate model can be reduced to the nonlocal plate model based upon the Kirchhoff, Mindlin and Reddy plate theories, as well as the parabolic, trigonometric, hyperbolic and exponential shear deformation plate theories. The governing equations of motion and corresponding boundary conditions of METE nanoplates subjected to external in-plane, transverse loads as well as magnetic, electric and thermal loadings, are obtained using Hamilton’s principle. Then, as in some case studies, the static bending, buckling, and free vibration characteristics of simply-supported METE rectangular nanoplates are investigated based upon the Navier solution approach. Numerical results are provided in order to investigate the influences of various parameters including the nondimensional nonlocal parameter, type of transverse loading, temperature change, applied voltage, and external magnetic potential on the mechanical behaviors of METE nanoplates. Furthermore, comparisons are made between the results predicted by different nonlocal plate models by utilizing the developed unified nonlocal plate model and selecting the associated shape functions. It is illustrated that by using the presented unified nonlocal plate model, the development of a nonlocal plate model based upon any existing higher-order shear deformable plate theory is a simple task.
Processing dependent properties of silica xerogels for interlayer dielectric applications
NASA Astrophysics Data System (ADS)
Jain, Anurag
One of the current and near future research focus in microelectronics is to integrate copper with a new low dielectric constant (K) material. The traditional low K is dense SiO2 (K = 4). Introducing porosity in materials with silica backbone is promising as processing and integration methods are well known. This thesis focuses on studying silica xerogel, also known as nanoporous silica. A new low-K material has to be tested for an array of electrical, mechanical, thermal, and chemical properties before it is deemed successful to replace dense SiO2. These properties of silica xerogels are characterized using various analytical techniques and the effect of processing conditions is studied. The property data is explained by the models and mechanisms relating processing-structure-property behavior. The processing effects on thermal and mechanical properties are studied in great detail and the theories for generic porous low-K materials are developed. The xerogel films are processed at ambient conditions and crack free, thick (0.5--4 mum), highly porous (˜25--90%) films are obtained. Two methods of porosity control were used. One is the traditional single solvent (ethanol) method and another is a binary solvent (mixture of ethanol and ethylene glycol) method. The films underwent aging and silylation procedures to make the backbone stiff and hydrophobic. Sintering of xerogel films eliminates defects and organics and additional condensation reactions make matrix more connected, dense and ordered. Films were characterized for their refractive index, thickness, porosity, pore size and surface roughness. Dielectric constant measurements at 1 MHz show that K varies linearly with porosity. Dielectric loss tangents are low and breakdown strength meets the standards. FTIR and XPS analysis show that films are stable chemically and remain hydrophobic even after boiling in water. Mechanical and thermal properties of porous materials are dependent on the microstructure and various
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.
Temperature dependence of vibrational relaxation in the HF-DF, HF-CO2, and DF-CO2 systems. II
NASA Technical Reports Server (NTRS)
Lucht, R. A.; Cool, T. A.
1975-01-01
Measurements of vibrational energy transfer probabilities are presented for the temperature range 205-360 K for HF-DF, HF-CO2, and DF-CO2 gas mixtures. The present results provide an accurate determination of the inverse temperature dependence of the energy transfer probabilities exhibited by these systems. Large deactivation effects caused by HF (DF) polymers were observed for temperatures below 220 K.
NASA Technical Reports Server (NTRS)
Bauschlicher, C. W., Jr.; Bagus, P. S.
1985-01-01
The p(2 x 2) and c(2 x 2) coverages of S on Ni(100) are studied with a cluster model. Consistent with a recent lattice-dynamics study, the chemical contribution (rigid Ni lattice) to the coverage-dependent shift of the S vibrational energy is of opposite sign to that for O. Analysis of the cluster wave functions suggests that S becomes less negatively charged with coverage, while O becomes more ionic; however, this effect is small.
Avramopoulos, Aggelos; Reis, Heribert; Luis, Josep M; Papadopoulos, Manthos G
2013-06-30
The vibrational (hyper)polarizabilities of some selected Xe derivatives are studied in the context of Bishop-Kirtman perturbation theory (BKPT) and numerical finite field methodology. It was found that for this set of rare gas compounds, the static vibrational properties are quite large, in comparison to the corresponding electronic ones, especially those of the second hyperpolarizability. This also holds for the dc-Pockels β(-ω;ω,0), Kerr γ(-ω;ω,0,0) and electric field second harmonic generation γ (-2ω;ω,ω,0) effects, although the computed nuclear relaxation (nr) vibrational contributions are smaller in magnitude than the static ones. HXeOXeH was used to study the effects of electron correlation, basis set, and geometry. Geometry effects were found to lead to noticeable changes of the vibrational and electronic second hyperpolarizability. A limited study of the effect of Xe insertion to the nr vibrational properties is also reported. Assessment of the results revealed that Xe insertion has a remarkable effect on the nr (hyper)polarizabilities. In terms of the BKPT, this is associated with a remarkable increase of the electrical and mechanical anharmonicity terms. The latter is consistent with the anharmonic character of several vibrational modes reported for rare gas compounds.
Characteristics of frictional properties' dependency on afterslip propagation speed
NASA Astrophysics Data System (ADS)
Ariyoshi, K.; Matsuzawa, T.; Hasegawa, A.; Hino, R.; Hori, T.
2016-12-01
The propagation speed of postseismic slip seems to vary from place to place. On the 2003 Tokachi-Oki earthquake (M8), the time lag is about 80 minutes for the largest aftershock (M7.4) off Tokachi [Miyazaki and Larson, 2008 GRL] and one year for the M7 earthquakes off Kushiro [Murakami et al., 2006 GRL]. Since the distance from the epicenter of mainshock to the largest aftershock and the M7 aftershocks off Kushiro is about 40 km and 160 km, respectively, these time lags means that propagation speed of the afterslip from the mainshock to the largest aftershock is significantly higher than to the M7 afteshocks off Kushiro. On the Sanriku-Haruka-Oki earthquakes, Matsuzawa et al. [2004 EPS] pointed out that propagation speed of the postseismic slip seems to be an order of 10 km/day for shallower part of the subduction plate boundary while 10 km/month for deeper part. These results indicate that propagation speed of postseismic slip depends on frictional properties and effective normal stress in addition to slip velocity. To know the frictional properties controlling the propagation speed of postseismic slip, some numerical simulations of interplate earthquakes based on a rate- and state-dependent friction law (RSF) [Dieterich, 1979 JGR; Ruina, 1983 JGR] have been recently performed. From those previous studies, the propagation speed of postseismic slip becomes lower in case of higher frictional stability, longer characteristic slip distance [Kato and Hirasawa, 1999 PAGEOPH], and higher effective normal stress [Ariyoshi et al., 2007 EPSL]. Since we have not quantitatively understood why such cases make the postseismic slip propagation slower, it is necessary to know analytical relation between the frictional properties and the propagation speed of postseismic slip. In this study, we develop an expression for the propagation speed of postseismic slip as a function of frictional properties including effective normal stress, and discuss its validity quantitatively by
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
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
Gracias, David Hugo
1999-05-01
Scanning Force Microscopy (SFM) has been used to quantitatively measure the elastic modulus, friction and hardness of polymer surfaces with special emphasis on polyethylene and polypropylene. In the experiments, tips of different radii of curvature ranging from 20 nm to 1000 nm have been used and the high pressure applied by the SFM have been observed to affect the values obtained in the measurements. The contact of the SFM tip with the polymer surface is explained by fitting the experimental curves to theoretical predictions of contact mechanics. Sum Frequency Generation (SFG) Vibrational Spectroscopy has been used to measure vibrational spectra of polymer surfaces in the vibrational range of 2700 to 3100 cm-1. Strong correlations are established between surface chemistry and surface structure as probed by SFG and mechanical properties measured by SFM on the surfaces. In these studies segregation of low surface energy moieties, from the bulk of the polymer to the surface have been studied. It was found that surface segregation occurs in miscible polymer blends and a small concentration of surface active polymer can be used to totally modify the surface properties of the blend. A novel high vacuum SFM was built to do temperature dependent measurements of mechanical changes occurring at the surface of polypropylene during the glass transition of the polymer. Using this instrument the modulus and friction of polypropylene was measured in the range of room temperature to ˜-60°C. An increase in the ordering of the backbone of the polymer chains below the glass transition measured by SFG correlates well with the increase in modulus measured on the same surface with SFM. Friction measurements have been done on polyethylene with three different instruments by applying loads ranging from nN to sub newton i.e. over eight orders of magnitude. Pressure and contact area effects were observed to play a significant role in determining the frictional response of the polymer
The Vibration and Acoustic Properties of Pipes with Squeeze Film and Some Friction Damping Systems.
NASA Astrophysics Data System (ADS)
Li, Meng
1991-01-01
Available from UMI in association with The British Library. This study was motivated by the need to decrease the noise radiation and vibration of pipework in power plants, particularly at elevated temperature. A thin circular cylindrical shell has been studied theoretically. The exact solutions for natural frequencies of the symmetrical and anti-symmetrical modes for cylindrical shell vibration have been derived in matrix form. Using this theory, numerical results for natural frequencies and mode shapes with free-free, clamped-free and clamped -clamped boundary conditions have been evaluated. Based upon studies of the thin cylindrical shell theory and the physical phenomenon of air film damping of two parallel plates, the theory for predicting the loss factor of an annular double pipe damping system with a very small air gap has been developed. Flugge's thin shell equations of motion and the Navier-Stokes equation for viscous fluid were employed in the analysis. The fluid motion was expressed in terms of the shell displacement by using a travelling wave type solution. The solutions gave the fluid velocity profiles and stresses in the clearance between two cylindrical, concentric shells. According to the definition of energy dissipated in the fluid, an equation was derived for predicting the loss factor of the whole damping system. Based on the principle of similarity, an optimum design for a system generating squeeze film damping in pipes has been made. The theory was then extended to study the damping caused by various kinds of viscous fluid in the gap between the two annular structures. Experiments have been carried out to investigate the loss factor of the double pipe system with in-phase and out-of-phase modes of vibration. Friction damping has been studied experimentally on a thin-walled pipe with a coiled steel spring or wire rope attached or with a mineral wool wrapping. Flexural vibration was examined in the experiments. This study included an experimental
Passive Optical Technique to Measure Physical Properties of a Vibrating Surface
2014-01-01
would not affect our predicted peak modulation near the edges. Figure 9. Circular membrane 0,1 mode vibration In a musical drum , the 0,1 mode...couples strongly to the air and dampens rapidly. Therefore in a musical drum , the 0,1 mode quickly damps out and changes modes to higher harmonic that...stretched over a barrel . That is to say, we have forced a static 0,1 mode and not permitted mode change. Equipment This experiment involved
Vibrational properties of TaW alloy using modified embedded atom method potential
Chand, Manesh Uniyal, Shweta; Joshi, Subodh; Semalty, P. D.
2016-05-06
Force-constants up to second neighbours of pure transition metal Ta and TaW alloy are determined using the modified embedded atom method (MEAM) potential. The obtained force-constants are used to calculate the phonon dispersion of pure Ta and TaW alloy. As a further application of MEAM potential, the force-constants are used to calculate the local vibrational density of states and mean square thermal displacements of pure Ta and W impurity atoms with Green’s function method. The calculated results are found to be in agreement with the experimental measurements.
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.
Size Dependent Mechanical Properties of Monolayer Densely Arranged Polystyrene Nanospheres.
Huang, Peng; Zhang, Lijing; Yan, Qingfeng; Guo, Dan; Xie, Guoxin
2016-12-13
In contrast to macroscopic materials, the mechanical properties of polymer nanospheres show fascinating scientific and application values. However, the experimental measurements of individual nanospheres and quantitative analysis of theoretical mechanisms remain less well performed and understood. We provide a highly efficient and accurate method with monolayer densely arranged honeycomb polystyrene (PS) nanospheres for the quantitatively mechanical characterization of individual nanospheres on the basis of atomic force microscopy (AFM) nanoindentation. The efficiency is improved by 1-2 orders, and the accuracy is also enhanced almost by half-order. The elastic modulus measured in the experiments increases with decreasing radius to the smallest nanospheres (25-35 nm in radius). A core-shell model is introduced to predict the size dependent elasticity of PS nanospheres, and the theoretical prediction agrees reasonably well with the experimental results and also shows a peak modulus value.
Temperature-dependent viscoelastic properties of the human supraspinatus tendon.
Huang, Chun-Yuh; Wang, Vincent M; Flatow, Evan L; Mow, Van C
2009-03-11
Temperature effects on the viscoelastic properties of the human supraspinatus tendon were investigated using static stress-relaxation experiments and the quasi-linear viscoelastic (QLV) theory. Twelve supraspinatus tendons were randomly assigned to one of two test groups for tensile testing using the following sequence of temperatures: (1) 37, 27, and 17 degrees C (Group I, n=6), or (2) 42, 32, and 22 degrees C (Group II, n=6). QLV parameter C was found to increase at elevated temperatures, suggesting greater viscous mechanical behavior at higher temperatures. Elastic parameters A and B showed no significant difference among the six temperatures studied, implying that the viscoelastic stress response of the supraspinatus tendon is not sensitive to temperature over shorter testing durations. Using regression analysis, an exponential relationship between parameter C and test temperature was implemented into QLV theory to model temperature-dependent viscoelastic behavior. This modified approach facilitates the theoretical determination of the viscoelastic behavior of tendons at arbitrary temperatures.
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
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.
Length-dependent mechanical properties of gold nanowires
Han, Jing; Fang, Liang; Sun, Jiapeng; Han, Ying; Sun, Kun
2012-01-01
The well-known “size effect” is not only related to the diameter but also to the length of the small volume materials. It is unfortunate that the length effect on the mechanical behavior of nanowires is rarely explored in contrast to the intensive studies of the diameter effect. The present paper pays attention to the length-dependent mechanical properties of 〈111〉-oriented single crystal gold nanowires employing the large-scale molecular dynamics simulation. It is discovered that the ultrashort Au nanowires exhibit a new deformation and failure regime-high elongation and high strength. The constrained dislocation nucleation and transient dislocation slipping are observed as the dominant mechanism for such unique combination of high strength and high elongation. A mechanical model based on image force theory is developed to provide an insight to dislocation nucleation and capture the yield strength and nucleation site of first partial dislocation indicated by simulation results. Increasing the length of the nanowires, the ductile-to-brittle transition is confirmed. And the new explanation is suggested in the predict model of this transition. Inspired by the superior properties, a new approach to strengthen and toughen nanowires-hard/soft/hard sandwich structured nanowires is suggested. A preliminary evidence from the molecular dynamics simulation corroborates the present opinion. PMID:23284186
Thermal dependence of passive electrical properties of lizard muscle fibres.
Adams, B A
1987-11-01
1. The thermal dependence of passive electrical properties was determined for twitch fibres from the white region of the iliofibularis (IF) muscle of Anolis cristatellus (15-35 degrees C) and Sceloporus occidentalis (15-40 degrees C), and for twitch fibres from the white (15-45 degrees C) and red (15-40 degrees C) regions of the IF of Dipsosaurus dorsalis. These species differ in thermal ecology, with Anolis being the least thermophilic and Dipsosaurus the most thermophilic. 2. Iliofibularis fibres from the three species reacted similarly to changing temperature. As temperature was increased, input resistance (Rin) decreased (average R10 = 0.7), length constant (L) decreased (average R10 = 0.9), time constant (tau) decreased (average R10 = 0.8), sarcoplasmic resistivity (Rs) decreased (average R10 = 0.8) and apparent membrane resistance (Rm) decreased (average R10 = 0.7). In contrast, apparent membrane capacitance (Cm) increased with increasing temperature (average R10 = 1.3). 3. Rin, L, tau and apparent Rm were lowest in fibres from Anolis (the least thermophilic species) and highest in fibres from Dipsosaurus (the most thermophilic species). Anolis had the largest and Dipsosaurus the smallest diameter fibres (126 and 57 micron, respectively). Apparent Cm was highest in fibres from Sceloporus, which had fibres of intermediate diameter (101 micron). Rs did not differ significantly among species. 4. The effect of temperature on the passive electrical properties of these lizard fibres was similar to that reported for muscle fibres from other ectothermic animals (crustaceans, insects, fish and amphibians) but qualitatively different from that reported for some mammalian (cat tenuissimus, goat intercostal) fibres. The changes that occur in the passive electrical properties render the fibres less excitable as temperature increases.
Size- and dimensionality-dependent thermodynamic properties of ice nanocrystals.
Han, Y Y; Shuai, J; Lu, H M; Meng, X K
2012-02-09
Although the melting of ice is the most ubiquitous phase transition, (pre)melting and the quasi-liquid layer remain a matter of debate, and little is known about the relationship between the thermodynamic properties of ice nanocrystals and their size and dimensionality. Here, we model analytically the size- and dimensionality-dependent melting temperature, premelting temperature, and melting enthalpy of hydrogen-bonded ice nanocrystals. These three thermodynamic parameters are found to increase with increasing size and dimensionality where the size effect is principle while the dimensionality effect is secondary, and the size dependence of premelting temperature almost follows the same trend as that of melting temperature. The model predictions correspond to the available molecular dynamic simulation and experimental results of ice nanoparticles and nanowires. These agreements enable us to determine theoretically the thickness of the quasi-liquid layer for the first time, which is found to be not constant but slightly increase with increasing size and thus accounts for the occurrence of different reported thicknesses of the quasi-liquid layer. © 2012 American Chemical Society
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.
Temperature dependence of piezoelectric properties for textured SBN ceramics.
Kimura, Masahiko; Ogawa, Hirozumi; Kuroda, Daisuke; Sawada, Takuya; Higuchi, Yukio; Takagi, Hiroshi; Sakabe, Yukio
2007-12-01
Temperature dependences of piezoelectric properties were studied for h001i textured ceramics of bismuth layer-structured ferroelectrics, SrBi(2)Nb(2)O(9) (SBN). The textured ceramics with varied orientation degrees were fabricated by templated, grain-growth method, and the temperature dependences of resonance frequency were estimated. Excellent temperature stability of resonance frequency was obtained for the 76% textured ceramics. The resonance frequency of the 76% textured specimens varied almost linearly over a wide temperature range. Therefore, the variation was slight, even in a high temperature region above 150 degrees C. Temperature stability of a quartz crystal oscillator is generally higher than that of a ceramic resonator around room temperature. The variation of resonance frequency for the 76% textured SrBi(2)Nb(2)O(9) was larger than that of oscillation frequency for a typical quartz oscillator below 150 degrees C also in this study. However, the variation of the textured SrBi(2)Nb(2)O(9) was smaller than that of the quartz oscillator over a wide temperature range from -50 to 250 degrees C. Therefore, textured SrBi(2)Nb(2)O(9) ceramics is a major candidate material for the resonators used within a wide temperature range.
Depth-dependent mechanical properties of enamel by nanoindentation.
Zhou, Jikou; Hsiung, Luke L
2007-04-01
Nanoindentation has recently emerged to be the primary method to study the mechanical behavior and reliability of human enamel. Its hardness and elastic modulus were generally reported as average values with standard deviations that were calculated from the results of multiple nanoindentation testing. In such an approach, it is assumed that the mechanical properties of human enamel are constant, independent of testing parameters, like indent depth and loading rate. However, little is known if they affect the measurements. In this study, we investigated the dependence of the hardness and elastic modulus of human enamel on the indent depth. We found that in a depth range from 100 to 2000 nm the elastic moduli continuously decreased from approximately 104 to 70 GPa, and the hardnesses decreased from approximately 5.7 to 3.6 GPa. We then considered human enamel as a fiber-reinforced composite, and used the celebrated rule of mixture theory to quantify the upper and lower bounds of the elastic moduli, which were shown to cover the values measured in the current study and previous studies. Accordingly, we attributed the depth dependence of the hardness and modulus to the continuous microstructure evolution induced by the nanoindenter tip. (c) 2006 Wiley Periodicals, Inc.
NASA Astrophysics Data System (ADS)
Laß, K.; Friedrichs, G.
2011-08-01
Natural nanolayers originating from sea surface and subsurface water samples collected in the Baltic Sea have been investigated using surface-sensitive vibrational sum frequency generation (VSFG) spectroscopy. Distinct spectral signatures of CH and OH bond stretch vibrations have been detected at wavenumbers ranging from 2700 to 3900 cm-1. Measured water-air interface spectra as well as observed signal intensity trends are discussed in terms of composition and structure of the natural organic nanolayer. Reasoning was based on the comparison with reference spectra, spectral trends inferred from previous VSFG studies, reported average composition of dissolved organic matter in seawater, and simplified assumption that surfactants can be classified as soluble (wet) and insoluble (dry) surfactants. Wet surfactants have been found to be dominant, and often lipid-like compounds form a very dense surfactant nanolayer. Supported by comparison spectra of xanthan gum solutions, the observed VSFG spectral signatures were tentatively assigned to lipopolysaccharides or other lipid-like compounds embedded in colloidal matrices of polymeric material. In addition, VSFG spectra of a polluted harbor water sample and a water sample covered with diesel oil are reported.
Vibrational properties of polymer and quenched CsC{60} phases
NASA Astrophysics Data System (ADS)
Sauvajol, J.-L.; Anglaret, E.; Chesnel, K.; Palpacuer, M.; Girard, A.; Moreac, A.; Ameline, J.-C.; Delugeard, Y.; Hennion, B.
1998-06-01
We report new results on the vibrational dynamics of polymer and quenched CSC{60} phases. Both the splitting and the structure of new activated lines of polymer CsC{60} are in agreement with the lowering of C{60} molecular symmetry from Ih to D{2h}. An inelastic neutron investigation on polymer and quenched CsC{60} is reported. It allows one to identify the vibrational signature of the low-temperature (T < 150 K) ordered monomer phase on quenched CsC{60}. Nous présentons un certain nombre de résultats originaux concernant la dynamique vibrationnelle de la phase polymère et des phases obtenues par trempe du CsC{60}. Les spectres infrarouge de la phase polymère sont interprétés dans le cadre d'un abaissement de la symétrie du monomère C{60} de Ih à D{2h}. Une étude par diffusion neutronique de la phase polymère et des phases obtenues par trempe a été réalisée. Elle a permis en particulier de déterminer la 'signature' vibrationnelle d'une phase ordonnée monomère à très basse température (T < 150 K) dans le CsC{60} trempé.
Vibrational properties of alpha- and sigma-phase Fe-Cr alloy.
Dubiel, S M; Cieslak, J; Sturhahn, W; Sternik, M; Piekarz, P; Stankov, S; Parlinski, K
2010-04-16
Experimental and theoretical studies, of the Fe-partial phonon density of states (PDOS) for Fe52.5Cr47.5 alloy having alpha and sigma phases were carried out. The former using the nuclear resonant inelastic x-ray scattering method, and the latter with the direct one. Characteristic features of PDOS, which distinguish one phase from the other, were revealed and successfully reproduced by the theory. Data pertinent to the dynamics such as the Lamb-Mössbauer factor, f, the kinetic energy per atom, E(k), and the mean force constant, D, were directly derived, while vibrational specific heat at constant volume, C(V), and vibrational entropy, S were calculated using the Fe partial PDOS. Based on the values of f and C(V), we determined Debye temperatures, Theta(D). An excellent agreement for some quantities derived from experiment and first-principles theory, like C(V) and quite good ones for others like D and S were obtained.
NASA Astrophysics Data System (ADS)
Lamichhane, Hari; Hastings, Gary
2009-11-01
Density functional theory (DFT) based vibrational frequency calculations of Fe4S4(SR)4^n- clusters show that the intense iron-sulfur stretching modes lie in the frequency region between 300-400 cm-1. Among them the iron-sulfur ligand (Fe-S^t) stretching modes are more intense and ˜ 30 cm-1 lower in frequency than the iron-sulfur body (Fe-S^b) stretching modes. Calculations in tetrahydrofuran (THF) show that all these iron-sulfur stretching modes of vibration downshift by ˜ 20 cm-1 upon reduction of the molecule. On the other hand, we have not observed any intense bands from chlorophyll a in the frequency region 400 to 320 cm-1 from the calculations. In an attempt to detect modes associated with iron sulfur clusters in PS I we have obtained light induced (P700^+ - P700) FTIR difference spectra for PSI particles from S. 6803 in the far infrared region. We observe difference bands at many frequencies in the 600-300 cm-1 region. Based on our calculations and literature values we claim that the negative bands at 388 cm-1 and 353 cm-1 in the (P700^+ - P700) FTIR difference spectra be assigned to Fe-S^b and Fe-S^t stretching modes of the ground state of the iron-sulfur cluster FB.
Temperature dependence of the electrical properties of hydrogen titanate nanotubes
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.
DEPENDENCE OF BARRED GALAXY FRACTION ON GALAXY PROPERTIES AND ENVIRONMENT
Lee, Gwang-Ho; Lee, Myung Gyoon; Park, Changbom; Choi, Yun-Young E-mail: mglee@astro.snu.ac.kr E-mail: yy.choi@khu.ac.kr
2012-02-01
We investigate the dependence of the occurrence of bars in galaxies on galaxy properties and environment. We use a volume-limited sample of 33,391 galaxies brighter than M{sub r} = -19.5 + 5logh at 0.02 {<=} z {<=} 0.05489, drawn from the Sloan Digital Sky Survey Data Release 7. We classify the galaxies into early and late types, and identify bars by visual inspection. Among 10,674 late-type galaxies with axis ratio b/a > 0.60, we find 3240 barred galaxies (f{sub bar} = 30.4%) which divide into 2542 strong bars (f{sub SB1} = 23.8%) and 698 weak bars (f{sub SB2} = 6.5%). We find that f{sub SB1} increases as u - r color becomes redder and that it has a maximum value at intermediate velocity dispersion ({sigma} {approx_equal}150 km s{sup -1}). This trend suggests that strong bars are dominantly hosted by intermediate-mass systems. Weak bars prefer bluer galaxies with lower mass and lower concentration. In the case of strong bars, their dependence on the concentration index appears only for massive galaxies with {sigma} > 150 km s{sup -1}. We also find that f{sub bar} does not directly depend on the large-scale background density when other physical parameters (u - r color or {sigma}) are fixed. We discover that f{sub SB1} decreases as the separation to the nearest neighbor galaxy becomes smaller than 0.1 times the virial radius of the neighbor regardless of neighbor's morphology. These results imply that strong bars are likely to be destroyed during strong tidal interactions and that the mechanism for this phenomenon is gravitational and not hydrodynamical. The fraction of weak bars has no correlation with environmental parameters. We do not find any direct evidence for environmental stimulation of bar formation.
NASA Astrophysics Data System (ADS)
Zhao, Zhan Yong; Guan, Ren Guo; Wang, Xiang; Li, Yang; Dong, Lei; Lee, Chong Soo; Liu, Chun Ming
2013-09-01
A melt treatment with a vibrating cooling slope and a semisolid rolling process to produce an AZ61 alloy strip was proposed. The microstructure formation mechanism and the properties of the AZ61 alloy produced by the proposed process were investigated. Due to the high cooling rate and stirring action caused by the vibration cooling slope, the nucleation rate was greatly improved, which caused the formation of fine spherical or rosette primary grains. During the rolling process, the solid fraction increased from the entrance to the exit of the roll gap, and under the shearing action of the roller, the distribution of solute in the melt was homogenous, and the primary grains grew further. When the casting temperature was 680 °C, a strip with a cross section of 4 mm×160 mm was produced and a homogeneous microstructure was obtained. The ultimate tensile strength of the AZ61 alloy strip produced by the proposed method reached 242 MPa, and the corresponding elongation to failure was 4%, which were better than those achieved in previous similar studies.
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.
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.
NASA Astrophysics Data System (ADS)
Bobbitt, N. Scott; Chelikowsky, James R.
2016-03-01
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.
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%.
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.
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.
Effects of stress ratio on the temperature-dependent high-cycle fatigue properties of alloy steels
NASA Astrophysics Data System (ADS)
Lü, Zhi-yang; Wan, Ao-shuang; Xiong, Jun-jiang; Li, Kuang; Liu, Jian-zhong
2016-12-01
This paper addresses the effects of stress ratio on the temperature-dependent high-cycle fatigue (HCF) properties of alloy steels 2CrMo and 9CrCo, which suffer from substantial vibrational loading at small stress amplitude, high stress ratio, and high frequency in the high-temperature environments in which they function as blade and rotor spindle materials in advanced gas or steam turbine engines. Fatigue tests were performed on alloy steels 2CrMo and 9CrCo subjected to constant-amplitude loading at four stress ratios and at four and three temperatures, respectively, to determine their temperature-dependent HCF properties. The interaction mechanisms between high temperature and stress ratio were deduced and compared with each other on the basis of the results of fractographic analysis. A phenomenological model was developed to evaluate the effects of stress ratio on the temperature-dependent HCF properties of alloy steels 2CrMo and 9CrCo. Good correlation was achieved between the predictions and actual experiments, demonstrating the practical and effective use of the proposed method.
NASA Astrophysics Data System (ADS)
Das, Pratik Kr.; Mandal, Nibir; Arya, A.
2017-02-01
Naturally occurring zinc sulfide (ZnS) contains a substantial amount of iron (Fe) in its crystal structure. This study explores the possible effects of such Fe impurity on the physical properties of its two phases: B3 and B1, crystallizing in a cubic system with zinc blend (ZB, space group: F-43m) and rock salt (RS, space group: Fm-3m) structures. We have performed ab-initio calculations within density functional theory (DFT) to determine the equilibrium volumes of B3- and B1-ZnS phases, doped with Fe in varying concentrations (0% to 25%), and their corresponding lattice structures. Using the enthalpy cross-over, we determine the pressure-dependent B3 to B1 transition as a function of Fe concentration. Our DFT calculations suggest an inverse relation of the transition pressure with Fe content. For pure ZnS, the transition occurs at 17 GPa, which drops to ˜12 GPa for 25% Fe. This study also provides a first-hand analysis of the elastic constants (C11, C12, and C44) to show the effects of Fe impurity on the mechanical properties of ZnS phases. Their values generally drop due to Fe and the differences widen with increasing pressure. Fe causes large softening of C44, especially for the B1 phase. We have also performed phonon calculations to characterize the vibrational properties and explain the pressure dependent structural instability of the B3- ZnS. Finally, our calculations of the electronic structures show a transition of semi-conductor to conductor behavior of ZnS with incorporation of Fe impurity.
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)
NASA Astrophysics Data System (ADS)
Singh Gautam, Manjeet
2015-02-01
This work deeply analyzed the relative importance of the neutron transfer channels and inelastic surface vibrations of colliding nuclei in the sub-barrier fusion enhancement of various heavy ion systems using an energy dependent Woods-Saxon potential (EDWSP) model in conjunction with a one-dimensional Wong formula and the coupled channel formulation using the code CCFULL. The multi-phonon vibrational states of colliding nuclei and the nucleon transfer channels are found to be dominant internal degrees of freedom. The coupling between the relative motion of reactants and these relevant channels produces anomalously large sub-barrier fusion enhancement over the expectations of the one-dimensional barrier penetration model. In some cases, the influence of neutron transfer dominates over the couplings to low lying surface vibrational states of collision partners. Furthermore, the effects of coupling to inelastic surface excitations and the impact of neutron transfer channels with positive ground state Q-values are imitated due to energy dependence in the Woods-Saxon potential. In the EDWSP model calculations, a wide range for the diffuseness parameter, which is much larger than the value extracted from the elastic scattering data, is needed to account for the observed fusion enhancement in the close vicinity of the Coulomb barrier.
Wettability of a surface subjected to high frequency mechanical vibrations.
Galleguillos-Silva, R; Vargas-Hernández, Y; Gaete-Garretón, L
2017-03-01
Ultrasonic radiation can modify some physical properties in liquid/solid interactions, such as wettability. The dependence of solid surface wettability on its vibrational state was studied. Experiments with an interface formed by distilled water deposited on a titanium alloy and surrounded by air were carried out. It is shown that it is possible to control the apparent wettability of a given liquid/solid/gas system by applying sonic-ultrasonic vibrations of controlled amplitude at the interface. The system studied is composed of a drop of distilled water deposited on a flat titanium surface in air. The contact angle was used as an indicator of apparent wettability. It is shown that the apparent wettability of a surface is linearly dependent on the peak vibration velocity and independent of the vibration frequency. Higher vibration speed lowers the contact angle and therefore causes greater surface wettability. Copyright Â© 2016 Elsevier B.V. All rights reserved.
High pressure structural and vibrational properties of Cu3VS4
NASA Astrophysics Data System (ADS)
Sahoo, Subodha; Dutta, Utpal; Malavi, Pallavi S.; Karmakar, S.
2017-05-01
We present here high pressure structural and vibrational investigation of a ternary compound Cu3VS4 by means of synchrotron based powder X-ray diffraction and Raman spectroscopy. At ambient conditions it crystallizes in cubic symmetry (P 4 ¯ 3m). Although the cubic lattice remains stable up to about 9 GPa, the diffraction profile and Raman spectra suggest that the V2+ cation exist in two different crystallographic sites (Wyckoff sites: 1a, as in mineral sulvanite, and 1b). Above 5 GPa, emergence of broad quasi elastic Raman scattering indicates that the system undergoes a large electronic changes to metallic nature. Above 10 GPa, the system undergoes a rapid dissociative phase transition into a solid solution of NiAs-type CuS/VS structures with an intermediate tetragonal CuVS2 structure.
Dimers of heavy p-elements of groups IV-VI: Electronic, vibrational, and magnetic properties