NASA Astrophysics Data System (ADS)
Romero, Aldo; Cardona, M.; Kremer, R.; Lauck, R.; Muñoz, A.
2011-03-01
The availability of ab initio electronic calculations and the concomitant techniques for deriving the corresponding lattice dynamics have been profusely used in the past decade for calculating thermodynamic and vibrational properties of semiconductors, as well as their dependence on isotopic masses. The latter have been compared with experimental data for elemental and binary semiconductors with different isotopic compositions. Here we present theoretical and experimental data for several vibronic and thermodynamic properties of a canonical ternary semiconductor of the chalcopyrite family: CuGaS2. Among these properties are the lattice parameters, the phonon dispersion relations and densities of states (projected on the Cu, Ga, and S constituents), the specific heat and the volume expansion coefficient. The calculations were performed with the ABINIT and VASP codes within the LDA approximation for exchange and correlation. Supported by CONACYT under projects J-59853-F and J-83247-F.
Hu, Zhi-Xin; Kong, Xianghua; Qiao, Jingsi; Normand, Bruce; Ji, Wei
2016-02-01
Stacking two-dimensional (2D) materials into multi-layers or heterostructures, known as van der Waals (vdW) epitaxy, is an essential degree of freedom for tuning their properties on demand. Few-layer black phosphorus (FLBP), a material with high potential for nano- and optoelectronics applications, appears to have interlayer couplings much stronger than graphene and other 2D systems. Indeed, these couplings call into question whether the stacking of FLBP can be governed only by vdW interactions, which is of crucial importance for epitaxy and property refinement. Here, we perform a theoretical investigation of the vibrational properties of FLBP, which reflect directly its interlayer coupling, by discussing six Raman-observable phonons, including three optical, one breathing and two shear modes. With increasing sample thickness, we find anomalous redshifts of the frequencies for each optical mode but a blueshift for the armchair shear mode. Our calculations also show splitting of the phonon branches, due to anomalous surface phenomena, and strong phonon-phonon coupling. By computing uniaxial stress effects, inter-atomic force constants and electron densities, we provide a compelling demonstration that these properties are the consequence of strong and highly directional interlayer interactions arising from the electronic hybridization of the lone electron-pairs of FLBP, rather than from vdW interactions. This exceptional interlayer coupling mechanism controls the stacking stability of BP layers and thus opens a new avenue beyond vdW epitaxy for understanding the design of 2D heterostructures. PMID:26763557
NASA Astrophysics Data System (ADS)
Hu, Zhi-Xin; Kong, Xianghua; Qiao, Jingsi; Normand, Bruce; Ji, Wei
2016-01-01
Stacking two-dimensional (2D) materials into multi-layers or heterostructures, known as van der Waals (vdW) epitaxy, is an essential degree of freedom for tuning their properties on demand. Few-layer black phosphorus (FLBP), a material with high potential for nano- and optoelectronics applications, appears to have interlayer couplings much stronger than graphene and other 2D systems. Indeed, these couplings call into question whether the stacking of FLBP can be governed only by vdW interactions, which is of crucial importance for epitaxy and property refinement. Here, we perform a theoretical investigation of the vibrational properties of FLBP, which reflect directly its interlayer coupling, by discussing six Raman-observable phonons, including three optical, one breathing and two shear modes. With increasing sample thickness, we find anomalous redshifts of the frequencies for each optical mode but a blueshift for the armchair shear mode. Our calculations also show splitting of the phonon branches, due to anomalous surface phenomena, and strong phonon-phonon coupling. By computing uniaxial stress effects, inter-atomic force constants and electron densities, we provide a compelling demonstration that these properties are the consequence of strong and highly directional interlayer interactions arising from the electronic hybridization of the lone electron-pairs of FLBP, rather than from vdW interactions. This exceptional interlayer coupling mechanism controls the stacking stability of BP layers and thus opens a new avenue beyond vdW epitaxy for understanding the design of 2D heterostructures.Stacking two-dimensional (2D) materials into multi-layers or heterostructures, known as van der Waals (vdW) epitaxy, is an essential degree of freedom for tuning their properties on demand. Few-layer black phosphorus (FLBP), a material with high potential for nano- and optoelectronics applications, appears to have interlayer couplings much stronger than graphene and other 2D
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.
Ab initio DFT calculations of vibrational properties
NASA Astrophysics Data System (ADS)
Story, S. M.; Vila, F. D.; Kas, J. J.; Rehr, J. J.
2014-03-01
Vibrational properties such as EXAFS and crystallographic Debye-Waller factors, vibrational free energies, phonon self-energies, and phonon contributions to the electron spectral function, are key to understanding many aspects of materials beyond ground state electronic structure. Thus, their simulation using first principles methods is of particular importance. Many of these vibrational properties can be calculated from the dynamical matrix and electron-phonon coupling coefficients obtained from DFT calculations. Here we present a code DMVP that calculates these properties from the output of electronic structure codes such as ABINIT, Gaussian, Quantum Espresso and VASP. Our modular interfacing tool AI2PS allows us to translate the different outputs into a DMVP compatible format and generate vibrational properties in an automated way. Finally, we present some current applications that take advantage of the modular form of AI2PS to extend its capabilities to the calculation of coefficients of thermal expansion and other properties of interest such as infrared spectra. This work was supported by DOE Grant DE-FG02-97ER45623.
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.
Vibrational Properties of Ge Nanocrystals Determined by EXAFS
Araujo, L. L.; Kluth, P.; Ridgway, M. C.; Azevedo, G. de M.
2007-02-02
The vibrational properties of Ge nanocrystals (NCs) produced by ion implantation in SiO2 followed by thermal annealing were determined from temperature dependent Extended X-Ray Absorption Fine Structure (EXAFS) spectroscopy measurements. Using a correlated anharmonic Einstein model and thermodynamic perturbation theory it was possible to extract information about thermal and static disorder, thermal expansion and anharmonicity effects for the Ge NCs. Comparison with results for bulk crystalline and amorphous Ge indicates that the Ge NCs bonds are stiffer than those of both bulk phases of Ge. Also, the values of the anharmonic linear thermal expansion and the thermal expansion coefficient obtained for the Ge NCs were considerably smaller those for bulk crystalline Ge. Similar trends are reported in the literature for other semiconductor NC systems. They suggest that the increased surface to volume ratio of nanocrystals and the presence of the surrounding SiO2 matrix might be responsible for the different vibrational properties of the nanocrystal phase.
Vibrational properties of model monatomic crystals under pressure
NASA Astrophysics Data System (ADS)
Wolf, George H.; Jeanloz, Raymond
1985-12-01
The roles of the attractive and repulsive forces in controlling the vibrational properties of monatomic crystals are systematically evaluated as a function of compression. Face-centered-cubic, hexagonal, and body-centered-cubic structures are considered with Lennard-Jones and Buckingham-type interatomic potentials. At zero pressure, the phonon frequencies and their mode-Grüneisen parameters deviate strongly from those of a reference state where the atoms interact solely through the corresponding purely repulsive potential. In detail, the degree of deviation depends on the structure, relative range of the repulsive and attractive forces, and the vibrational wavelength. With increasing pressure, the phonon frequencies asymptotically approach values of the purely repulsive reference state. Higher-order properties such as the mode-Grüneisen parameters and their logarithmic volume derivatives approach the repulsive limiting values more rapidly than do the frequencies, provided the associated modes do not become unstable. The close-packed lattices are dynamically stable at all positive pressures and display only a small variation among different orders of the frequency spectra Debye moments. However, this variation can be quite large for any structure at strains near that where the lattice is dynamically unstable. We find that the thermal Grüneisen parameter decreases with pressure, but the commonly assumed power-law relation of the thermal Grüneisen parameter with volume is violated. Average anharmonic vibrational properties are well described by a cell model in these monatomic systems at both low and high pressures. In addition, a strong correlation is found between the static-lattice compressional properties and the average vibrational properties; free-volume relations give good estimates of the high-temperature thermal properties, especially at high pressures.
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.
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. PMID:16852503
Vibrational properties of Ge nanocrystals determined by EXAFS
Araujo, L. L.; Kluth, P.; Azevedo, G. de M; Ridgway, M. C.
2006-11-01
Extended x-ray absorption fine structure (EXAFS) spectroscopy was applied to probe the vibrational properties of bulk crystalline Ge (c-Ge) and Ge nanocrystals (Ge NCs) of 4.4 nm mean diameter produced by ion implantation in SiO{sub 2} followed by thermal annealing. EXAFS measurements around the Ge K edge were carried out in the temperature range from 8 to 300 K at beam line 10-2 of the Stanford Synchrotron Radiation Laboratory (SSRL). Original information about thermal and static disorder, thermal expansion, and anharmonicity effects have been obtained for c-Ge and Ge NCs from temperature dependent EXAFS measurements using a correlated anharmonic Einstein model and thermodynamic perturbation theory. It was observed that the Ge NCs were stiffer (showed a stronger bond force constant) than both amorphous Ge (a-Ge) and c-Ge. Also, the values of the linear thermal expansion (thermal evolution of the mean interatomic distance) obtained for the Ge NCs were smaller than the ones obtained for c-Ge. These results were compared to the ones obtained for other nanocrystalline systems. They suggest that the increased surface to volume ratio of the nanocrystalline form and the presence of the surrounding SiO{sub 2} matrix might be responsible for the different vibrational properties of c-Ge and Ge NCs.
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.
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.
Vibrational State Dependent Large Amplitude Tunneling Dynamics in Malonaldehyde
NASA Astrophysics Data System (ADS)
Buckingham, Grant; Nesbitt, David J.
2011-06-01
The quantum dynamics of intramolecular proton transfer in malonaldehyde has represented a major challenge for first principles theoretical calculation, in large measure due to the highly concerted motion of all 9 nuclei throughout the tunneling event. This talk describes efforts to predict quantum state dependent tunneling rates from high level ab initio calculations, exploiting the large amplitude motion (LAM) Hamiltonian methods of Hougen, Bunker and Johns.A An effective adiabatic potential surface for the tunneling path is constructed from CCSD(T)/AVnZ-F12 calculations using explicitly correlated basis set methods and extrapolated to the complete basis set (CBS) limit. This potential is adiabatically corrected by zero point excitation in the remaining 3N-7 = 20 vibrational modes, with the multidimensional tunneling dependence of the effective mass explicitly taken into AccountB and numerically solved with Numerov methods. Of special importance, this method permits calculation of mode dependent tunneling splittings as a function of vibrational quantum state, which offers interesting prospects for comparison with recent FTIR slit jet cooled data of Suhm and coworkers.C A J. T. Hougen, P. R. Bunker and J. W. C. Johns, J. Mol. Spectrosc. 34, 136 (1970). B D. J. Rush and K. B. Wiberg, J. Phys. Chem. A 101, 3143 (1997). C N. O. B. Luttschwager, T. N. Wassermann, S. Coussan and M. A. Suhm, Phys. Chem. Chem. Phys., DOI: 10.1039/c002345k (2010)
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. PMID:16674264
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 C_{20}-based solids
NASA Astrophysics Data System (ADS)
Spagnolatti, I.; Mussi, A.; Bernasconi, M.; Benedek, G.
2004-01-01
The phonon dispersion relations and IR spectrum of a C{20}-based solid recently identified experimentally [Iqbal et al., Eur. Phys. J. B 31, 509 (2003)] have been computed by density functional perturbation theory. Other competitive structures made by assembling C{20} clusters have been considered as well. In particular, we have computed the structure and the Raman spectra of two-dimensional polymeric phases of hydrogenated C{20} clusters which might be formed under different synthesis conditions. Fingerprints of the different phases have been identified in the vibrational spectra which could be used in the experimental search of C{20}-based solids.
Pressure dependence of local vibrational modes in InP
McCluskey, M. D.; Zhuravlev, K. K.; Davidson, B. R.; Newman, R. C.
2001-03-15
Using infrared spectroscopy and a diamond-anvil cell, we have observed carbon and carbon-hydrogen local vibrational modes (LVM's) in InP at hydrostatic pressures as high as 5.5 GPa at liquid-helium temperatures. For pressures beyond 4.5 GPa, the carbon-hydrogen mode was not observed, perhaps as a result of a transformation of the complex into a different configuration. The LVM arising from carbon substitutional impurities varies linearly with pressure, whereas the shift of the carbon-hydrogen mode has a positive curvature. Both of these observations are in qualitative agreement with the pressure dependence of LVM's in GaAs. While the substitutional carbon impurities show very similar pressure shifts in the two materials, the linear pressure coefficient of the carbon-hydrogen stretch mode in InP is nearly three times that in GaAs. For all the measured modes, the Gru''neisen parameters increase with pressure.
Probing the Glass Transition from Structural and Vibrational Properties of Zero-Temperature Glasses
NASA Astrophysics Data System (ADS)
Wang, Lijin; Xu, Ning
2014-02-01
We find that the density dependence of the glass transition temperature of Lennard-Jones (LJ) and Weeks-Chandler-Andersen (WCA) systems can be predicted from properties of the zero-temperature (T=0) glasses. Below a crossover density ρs, LJ and WCA glasses show different structures, leading to different vibrational properties and consequently making LJ glasses more stable with higher glass transition temperatures than WCA ones. Above ρs, structural and vibrational quantities of the T =0 glasses show scaling collapse. From scaling relations and dimensional analysis, we predict a density scaling of the glass transition temperature, in excellent agreement with simulation results. We also propose an empirical expression of the glass transition temperature using structural and vibrational properties of the T=0 glasses, which works well over a wide range of densities.
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.
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.
NASA Astrophysics Data System (ADS)
Xu, Qing-Hua; Fayer, M. D.
2002-08-01
Frequency-selected vibrational echo experiments were used to investigate the temperature dependences of vibrational dephasing associated with the 0-1 transition of the CO stretching mode of RuTPPCOPy (TPP=5,10,15,20-tetraphenylporphyrin, Py=pyridine) in two solvents: polymethylmethacrylate (PMMA) and 2-methyltetrahydrofuran (2-MTHF). In PMMA, a glass, the echo decay is exponential at all the temperatures studied, and the dephasing rate increases linearly with increasing temperature. In 2-MTHF, there is a change in the functional form of the temperature dependence when the solvent goes through the glass transition temperature (Tg). Below Tg, the dephasing rate increases linearly with temperature, while above Tg, it rises very steeply in a nonlinear manner. In the liquid at higher temperatures, the vibrational echo decays are nonexponential. A model frequency-frequency correlation function (FFCF) is proposed in which the FFCF differs for a glass and a liquid because of the intrinsic differences in the nature of the dynamics. At least two motions, inertial and diffusive, contribute to the vibrational dephasing in the liquids. The different temperature dependences of inertial and diffusive motions are discussed. Comparison of the model calculations of the vibrational echo temperature dependence and the data show reasonable, but not quantitative agreement.
Temperature Dependent Studies of Conformational Vibrational Modes of Biological Molecules
NASA Astrophysics Data System (ADS)
Markelz, A. G.; Pawar, A.
2001-03-01
Low frequency vibrational modes of proteins are correlated to conformation and conformational change critical to biochemical activity, however direct measurements of these modes has been impeded by limitations in spectroscopic techniques. We are presently exploring the use of the high sensitivity FIR spectroscopic technique of pulsed terahertz spectroscopy to measure these modes as a function of conformational state. Initial measurements have been preformed using bovine heart cytochrome c and the chromophore of photoactive yellow protein, p-coumaric acid (PCA). We have measured the temperature dependence (77 K - 300 K) of the far infrared absorption (2-100 cm-1) using both solid state and solution samples. Sample preparation techniques to eliminate etalon in the spectra will be discussed. For cytochrome c, a distinct absorption at 10 cm-1 is seen at room temperature that narrows and slightly red shifts as the temperature decreases. For PCA, the FIR absorption remains broad at lower temperatures, with an overall increase in FIR absorption at lower temperatures. We will discuss the implications of these measurements for future studies of conformational dynamics in these proteins.
High Pressure Vibrational Properties of WS2 Nanotubes.
O'Neal, K R; Cherian, J G; Zak, A; Tenne, R; Liu, Z; Musfeldt, J L
2016-02-10
We bring together synchrotron-based infrared and Raman spectroscopies, diamond anvil cell techniques, and an analysis of frequency shifts and lattice dynamics to unveil the vibrational properties of multiwall WS2 nanotubes under compression. While most of the vibrational modes display similar hardening trends, the Raman-active A1g breathing mode is almost twice as responsive, suggesting that the nanotube breakdown pathway under strain proceeds through this displacement. At the same time, the previously unexplored high pressure infrared response provides unexpected insight into the electronic properties of the multiwall WS2 tubes. The development of the localized absorption is fit to a percolation model, indicating that the nanotubes display a modest macroscopic conductivity due to hopping from tube to tube. PMID:26675342
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.
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.
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.
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.
NASA Astrophysics Data System (ADS)
Sun, W.; Liu, Y.
2016-08-01
The strain dependent characteristics of hard coatings make the vibration analysis of hard-coated composite structure become a challenging task. In this study, the modeling and the analysis method of a hard-coated composite beam was developed considering the strain dependent characteristics of coating material. Firstly, based on analyzing the properties of hard-coating material, a high order polynomial was adopted to characterize the strain dependent characteristics of coating materials. Then, the analytical model of a hard-coated composite beam was created by the energy method. Next, using the numerical method to solve the vibration response and the resonance frequencies of the composite beam, a specific calculation flow was also proposed. Finally, a cantilever beam coated with MgO + Al2O3 hard coating was chosen as the study case; under different excitation levels, the resonance region responses and the resonance frequencies of the composite beam were calculated using the proposed method. The calculation results were compared with the experiment and the linear calculation, and the correctness of the created model was verified. The study shows that compared with the general linear calculation, the proposed method can still maintain an acceptable precision when the excitation level is larger.
NASA Astrophysics Data System (ADS)
Sun, W.; Liu, Y.
2016-05-01
The strain dependent characteristics of hard coatings make the vibration analysis of hard-coated composite structure become a challenging task. In this study, the modeling and the analysis method of a hard-coated composite beam was developed considering the strain dependent characteristics of coating material. Firstly, based on analyzing the properties of hard-coating material, a high order polynomial was adopted to characterize the strain dependent characteristics of coating materials. Then, the analytical model of a hard-coated composite beam was created by the energy method. Next, using the numerical method to solve the vibration response and the resonance frequencies of the composite beam, a specific calculation flow was also proposed. Finally, a cantilever beam coated with MgO + Al2 O3 hard coating was chosen as the study case; under different excitation levels, the resonance region responses and the resonance frequencies of the composite beam were calculated using the proposed method. The calculation results were compared with the experiment and the linear calculation, and the correctness of the created model was verified. The study shows that compared with the general linear calculation, the proposed method can still maintain an acceptable precision when the excitation level is larger.
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
Synthesis, characterization and vibrational properties of p-fluorosulfinylaniline
NASA Astrophysics Data System (ADS)
Páez Jerez, Ana L.; Flores Antognini, Andrea; Cutin, Edgardo H.; Robles, Norma L.
2015-02-01
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.
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. PMID:25228038
Structural and vibrational properties of Co nanoparticles formed by ion implantation
NASA Astrophysics Data System (ADS)
Sprouster, D. J.; Giulian, R.; Araujo, L. L.; Kluth, P.; Johannessen, B.; Cookson, D. J.; Foran, G. J.; Ridgway, M. C.
2010-01-01
We report on the structural and vibrational properties of Co nanoparticles formed by ion implantation and thermal annealing in amorphous silica. The evolution of the nanoparticle size, phase, and structural parameters were determined as a function of the formation conditions using transmission electron microscopy, small-angle x-ray scattering, and x-ray absorption spectroscopy. The implantation fluence and annealing temperature governed the spherical nanoparticle size and phase. To determine the latter, x-ray absorption near-edge structure analysis was used to quantify the hexagonal close packed, face-centered cubic and oxide fractions. The structural properties were characterized by extended x-ray absorption fine structure spectroscopy (EXAFS) and finite-size effects were readily apparent. With a decrease in nanoparticle size, an increase in structural disorder and a decrease in both coordination number and bondlength were observed as consistent with the non-negligible surface-area-to-volume ratio characteristic of nanoparticles. The surface tension of Co nanoparticles calculated using a liquid drop model was more than twice that of bulk material. The size-dependent vibrational properties were probed with temperature-dependent EXAFS measurements. Using a correlated anharmonic Einstein model and thermodynamic perturbation theory, Einstein temperatures for both nanoparticles and bulk material were determined. Compared to bulk Co, the mean vibrational frequency of the smallest nanoparticles was reduced as attributed to a greater influence of loosely bonded, undercoordinated surface atoms relative to the effect of capillary pressure generated by surface curvature.
Intermediate State Dependence of Intramolecular Vibrations in Photoactive Yellow Protein
NASA Astrophysics Data System (ADS)
Deng, Yanting; Xu, Mengyang; Niessen, Katherine; Schmidt, Marius; Markelz, Andrea
Photoactive proteins provide a testbed for the role of long-range collective motions in protein function. Long-range intramolecular vibrations of the protein scaffold may provide efficient energy relaxation, enhancement of chromophore vibrations that promote structural transitions and assistance in electron energy transfer. Photoactive yellow protein (PYP) is a cytoplasmic photocycling protein associated with the negative phototactic response to blue light in halohodospira halophile. We measure the intramolecular vibrations of PYP using crystal anisotropy terahertz microscopy (CATM) as a function of photoexcitation. Room temperature CATM measurements are performed in the dark and with continuous illumination at 488 nm, which is found to result in an approximately 20% steady photoexcited state (pB). We find a decrease in anisotropic absorption in frequency range 20-60 cm-1 with photoexcitation. This result may be due to an increase in sample disorder associated with the structural change in pB state. We compare the measured and calculated spectra using molecular dynamics and normal mode/quasiharmonic analysis to identify the nature of the motions giving rise to the resonant absorption bands.
Measurement of stress strain and vibrational properties of tendons
NASA Astrophysics Data System (ADS)
Revel, Gian Marco; Scalise, Alessandro; Scalise, Lorenzo
2003-08-01
The authors present a new non-intrusive experimental procedure based on laser techniques for the measurement of mechanical properties of tendons. The procedure is based on the measurement of the first resonance frequency of the tendon by laser Doppler vibrometry during in vitro tensile experiments, with the final aim of establishing a measurement procedure to perform the mechanical characterization of tendons by extracting parameters such as the resonance frequency, also achievable during in vivo investigation. The experimental procedure is reported, taking into account the need to simulate the physiological conditions of the Achilles tendon, and the measurement technique used for the non-invasive determination of tendon cross-sectional area during tensile vibration tests at different load levels is described. The test procedure is based on a tensile machine, which measures longitudinal tendons undergoing controlled load conditions. Cross-sectional area is measured using a new non-contact procedure for the measurement of tendon perimeter (repeatability of 99% and accuracy of 2%). For each loading condition, vibration resonance frequency and damping, cross-sectional area and tensile force are measured, allowing thus a mechanical characterization of the tendon. Tendon stress-strain curves are reported. Stress-strain curves have been correlated to the first vibration resonance frequency and damping of the tendon measured using a single-point laser Doppler vibrometer. Moreover, experimental results have been compared with a theoretical model of a vibrating cord showing discrepancies. In vitro tests are reported, demonstrating the validity of the method for the comparison of different aged rabbit tendons.
Vibrational, mechanical, and thermal properties of III-V semiconductors
NASA Astrophysics Data System (ADS)
Dow, John D.
1989-02-01
Theories of the mechanical, vibrational, and electronic properties of 3 to 5 semiconductors were developed and applied to: (1) help determine the feasibility of InN-based visible and ultraviolet lasers and light detectors, (2) develop a theory of phonons in semiconductor alloys, (3) understand surface reconstruction of semiconductors, (4) predict the effects of atomic correlations on the light-scattering (Raman) properties of semiconductive alloys, (5) develop a new first principles pseudo-function implementation of local-density theory, (6) study the oxidation of GaAs, (7) develop a theory of scanning tunneling microscope images, and (8) understand the electronic and optical properties of highly strained artificial semiconductors and small semiconductor particles.
Monteseguro, V; Rodríguez-Hernández, P; Ortiz, H M; Venkatramu, V; Manjón, F J; Jayasankar, C K; Lavín, V; Muñoz, A
2015-04-14
An ab initio study of the structural, elastic and vibrational properties of the lutetium gallium garnet (Lu3Ga5O12) under pressure has been performed in the framework of the density functional theory, up to 95 GPa. Pressure dependence of the elastic constants and the mechanical stability are analyzed, showing that the garnet structure is mechanically unstable above 87 GPa. Lattice-dynamics calculations in bulk at different pressures have been performed and compared with Raman scattering measurements of the nanocrystalline Tm(3+)-doped Lu3Ga5O12 up to 60 GPa. The theoretical frequencies and pressure coefficients of the Raman active modes for bulk Lu3Ga5O12 are in good agreement with the experimental data measured for the nano-crystals. The contributions of the different atoms to the vibrational modes have been analyzed based on the calculated total and partial phonon density of states. The vibrational modes have been discussed in relation to the internal and external modes of the GaO4 tetrahedron and the GaO6 octahedron. The calculated infrared modes and their pressure dependence are also reported. Our results show that with this nano-garnet size the sample has essentially bulk properties. PMID:25767835
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.
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.
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.
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.
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. PMID:24563100
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
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.
Nagabalasubramanian, P B; Periandy, S; Karabacak, Mehmet; Govindarajan, M
2015-06-15
The solid phase FT-IR and FT-Raman spectra of 4-vinylcyclohexene (abbreviated as 4-VCH) have been recorded in the region 4000-100cm(-1). The optimized molecular geometry and vibrational frequencies of the fundamental modes of 4-VCH have been precisely assigned and analyzed with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method at 6-311++G(d,p) level basis set. The theoretical frequencies were properly scaled and compared with experimentally obtained FT-IR and FT-Raman spectra. Also, the effect due the substitution of vinyl group on the ring vibrational frequencies was analyzed and a detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated total energy distribution (TED). The time dependent DFT (TD-DFT) method was employed to predict its electronic properties, such as electronic transitions by UV-Visible analysis, HOMO and LUMO energies, molecular electrostatic potential (MEP) and various global reactivity and selectivity descriptors (chemical hardness, chemical potential, softness, electrophilicity index). Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Atomic charges obtained by Mulliken population analysis and NBO analysis are compared. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures are also calculated. PMID:25795608
Structural, Electronic and Vibrational Properties of Nax Si 136(0 < x < 24) Clathrates
NASA Astrophysics Data System (ADS)
Higgins, Craig; Nenghabi, Emmanuel; Myles, Charles; Biswas, Koushik; Beekman, Matt; Nolas, George
2011-03-01
CRAIG HIGGINS, EMMANUEL NENGHA BI† , CHARLES W. MYLES, Texas Tech U.; KOUSHIK BISWAS, Oak Ridge National Lab; MATT BEEKMAN, U. of Oregon; GEORGE S. NOLAS, U. of South Florida - Na x Si 136 is a Type II clathrate with important thermoelectric properties. It's face-centered cubic lattice contains polyhedral ``cages'' of silicon atoms with Na atom ``guests'' in the cages. This material is very interesting because powder X-ray diffraction experiments 1 for differing Na content x have shown that, for increasing x in the range 0
Size-dependent bending and vibration behaviors of piezoelectric circular nanoplates
NASA Astrophysics Data System (ADS)
Yan, Zhi
2016-03-01
The size-dependent bending and vibration behaviors of a clamped piezoelectric circular nanoplate are investigated by using a modified Kirchhoff plate model. The flexoelectricity, the surface effect and the non-local elastic effect are taken into account in the modified model by decomposing the electric Gibbs free energy into the bulk and surface parts and including the strain gradient and the electric field gradient terms into the bulk energy density function. Different from the results predicted by the classical plate model, the proposed model predicts size-dependent behaviors of the piezoelectric thin plate with nanoscale thickness. Comparisons among the models considering the flexoelectricity, the surface effect and the non-local elastic effect individually, the current model and the classical model are also given in this study. Simulation results indicate that the electromechanical coupling properties, the transverse displacements and the resonant frequencies of the plate are significantly influenced by each individual effect as well as their combined effects. It is also indicated that such effects are affected by the external applied electric potential and the plate geometries. Neglecting any individual effect may induce inaccurate characterization of the electromechanical coupling of the piezoelectric nanoplate. Therefore, the current plate model is expected to provide more accurate predictions of the electromechanical coupling and the mechanical behaviors of piezoelectric circular nanoplate-based devices in the nanoelectromechanical systems.
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
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.
NASA Astrophysics Data System (ADS)
Araujo, Leandro L.; Kluth, Patrick; Giulian, Raquel; Sprouster, David J.; Johannessen, Bernt; Foran, Garry J.; Cookson, David J.; Ridgway, Mark C.
2009-01-01
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.
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.
The No Vibrational Fundamental Band: Temperature Dependence of N2- Broadening Coefficients
NASA Technical Reports Server (NTRS)
Spencer, M. N.; Jr., C. Chackerian; Giver, L. P.; Brown, L. R.
1995-01-01
Rovibrational spectra of the vibrational fundamental of nitric oxide have been recorded under N2-broadening conditions using the Solar McMath FTS at the Kitt Peak National Observatory. The temperature range for the experiments was 296K to 183K. Qualitative as well as quantitative discrepancies are observed between these experimental determinations of the temperature dependence.
XP-PCM Calculations of High Pressure Structural and Vibrational Properties of P4S3.
Pagliai, Marco; Cammi, Roberto; Cardini, Gianni; Schettino, Vincenzo
2016-07-14
The structure and the vibrational properties of the P4S3 crystal at high pressures are discussed by application of the XP-PCM method. The vibrational assignment has been clarified. The structure and the electron distribution changes as a function of pressure are analyzed. The pressure effect on the vibrational frequencies is satisfactorily reproduced and discussed in terms of confinement and structure relaxation contributions. PMID:26943701
NASA Astrophysics Data System (ADS)
Matulková, Irena; Holec, Petr; Němec, Ivan; Kitazawa, Hideaki; Furubayashi, Takao; Vejpravová, Jana
2015-06-01
The nanocrystalline nickel chromite (NiCr2O4) with particle size of ∼20 nm was prepared by auto-combustion method. The nanocrystals were characterized by powder X-ray diffraction, vibrational spectroscopy and magnetic measurements. The expected structural phase transitions (cubic-tetragonal-orthorhombic) were studied by methods of temperature-dependent X-ray powder diffraction and vibrational spectroscopy. The evolution of the Raman spectra and X-ray diffraction patterns collected from 350 K down to 4 K confirmed the cubic-to-tetragonal distortion at ∼250 K, whereas the tetragonal-to-orthorhombic transition was not confirmed in the nanocrystalline sample.
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.
Structural and vibrational properties of GaN
NASA Astrophysics Data System (ADS)
Deguchi, T.; Ichiryu, D.; Toshikawa, K.; Sekiguchi, K.; Sota, T.; Matsuo, R.; Azuhata, T.; Yamaguchi, M.; Yagi, T.; Chichibu, S.; Nakamura, S.
1999-08-01
Structural and vibrational properties of device quality pure GaN substrate grown using a lateral epitaxial overgrowth (LEO) technique were studied using x-ray diffraction, Brillouin, Raman, and infrared spectroscopy. Lattice constants were found to be a=3.1896±0.0002 Å and c=5.1855±0.0002 Å. Comparing the results with those on GaN epilayer directly grown on sapphire substrate, it is shown that the GaN substrate is indeed of high quality, i.e., the lattice is relaxed. However the GaN substrate has a small enough but finite residual strain arising from the pileup of the lateral growth front on SiO2 masks in the course of LEO. It was also found that the elastic stiffness constants C13 and C44, are more sensitive to the residual strain than the optical phonon frequencies. The high frequency and static dielectric constants were found to be 5.14 and 9.04. The Born and Callen effective charges were found to be 2.56 and 0.50.
Theoretical study of the vibration-dependent electron anisotropy in O2^- photodetachment
NASA Astrophysics Data System (ADS)
Tarana, Michal; Greene, Chris H.
2012-06-01
Recent experimental work [1] reports observation of a significant vibrational dependence of the photoelectron angular distributions (PADs) recorded for the O2(X^3σg^?) <- O2^-(X^2πg) band. It is the aim of the theoretical model presented here to reproduce the experimental results, allow for a deeper insight into the mechanism of this process and explain the sensitivity of the PAD to vibronic coupling in the anion ground electronic state. The vibrational dynamics is treated using the vibrational frame transformation [2], the K-matrices in the fixed-nuclei approximation are obtained from the ab initio molecular R-matrix calculations. [4pt] [1] R. Mabbs et al., Phys. Rev. A 82 011401(R) (2010).[0pt] [2] H. Gao and C.H. Greene, Phys. Rev. A 42, 6946 (1990).
Zalesskaya, G.A.; Yakovlev, D.L.
1995-02-01
CO{sub 2} laser-induced delayed fluorescence was used to study the collisional vibration-energy exchange between the polyatomic molecules in gases. The efficiency of collisional exchange, the mean amount of energy transfer in one collision, as well as their correlation with the vibration energy and with the size of excited molecule were determined for diacetyl, acetophenone, benzophenone, and anthraquinone molecules form the experimentally observed pressure dependences of the decay rates and fluorescence intensities. It was shown that the mean amount of energy transfer per collision decreases with the molecular size and increases as E{sup m}, with m>2, with increasing the vibration energy. 25 refs., 4 figs., 1 tab.
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.
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
A first-principles study of the vibrational properties of crystalline tetracene under pressure.
Abdulla, Mayami; Refson, Keith; Friend, Richard H; Haynes, Peter D
2015-09-23
We present a comprehensive study of the hydrostatic pressure dependence of the vibrational properties of tetracene using periodic density-functional theory (DFT) within the local density approximation (LDA). Despite the lack of van der Waals dispersion forces in LDA we find good agreement with experiment and are able to assess the suitability of this approach for simulating conjugated organic molecular crystals. Starting from the reported x-ray structure at ambient pressure and low temperature, optimized structures at ambient pressure and under 280 MPa hydrostatic pressure were obtained and the vibrational properties calculated by the linear response method. We report the complete phonon dispersion relation for tetracene crystal and the Raman and infrared spectra at the centre of the Brillouin zone. The intermolecular modes with low frequencies exhibit high sensitivity to pressure and we report mode-specific Grüneisen parameters as well as an overall Grüneisen parameter [Formula: see text]. Our results suggest that the experimentally reported improvement of the photocurrent under pressure may be ascribed to an increase in intermolecular interactions as also the dielectric tensor. PMID:26328594
A first-principles study of the vibrational properties of crystalline tetracene under pressure
NASA Astrophysics Data System (ADS)
Abdulla, Mayami; Refson, Keith; Friend, Richard H.; Haynes, Peter D.
2015-09-01
We present a comprehensive study of the hydrostatic pressure dependence of the vibrational properties of tetracene using periodic density-functional theory (DFT) within the local density approximation (LDA). Despite the lack of van der Waals dispersion forces in LDA we find good agreement with experiment and are able to assess the suitability of this approach for simulating conjugated organic molecular crystals. Starting from the reported x-ray structure at ambient pressure and low temperature, optimized structures at ambient pressure and under 280 MPa hydrostatic pressure were obtained and the vibrational properties calculated by the linear response method. We report the complete phonon dispersion relation for tetracene crystal and the Raman and infrared spectra at the centre of the Brillouin zone. The intermolecular modes with low frequencies exhibit high sensitivity to pressure and we report mode-specific Grüneisen parameters as well as an overall Grüneisen parameter γ =2.8 . Our results suggest that the experimentally reported improvement of the photocurrent under pressure may be ascribed to an increase in intermolecular interactions as also the dielectric tensor.
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
NASA Astrophysics Data System (ADS)
Erpenbeck, A.; Härtle, R.; Bockstedte, M.; Thoss, M.
2016-03-01
We investigate the role of electronic-vibrational coupling in resonant electron transport through single-molecule junctions, taking into account that the corresponding coupling strengths may depend on the charge and excitation state of the molecular bridge. Within an effective-model Hamiltonian approach for a molecule with multiple electronic states, this requires to extend the commonly used model and include vibrationally dependent electron-electron interaction. We use Born-Markov master equation methods and consider selected models to exemplify the effect of the additional interaction on the transport characteristics of a single-molecule junction. In particular, we show that it has a significant influence on local cooling and heating mechanisms, it may result in negative differential resistance, and it may cause pronounced asymmetries in the conductance map of a single-molecule junction.
Theoretical study of the vibration-dependent electron anisotropy in O-2 photodetachment
NASA Astrophysics Data System (ADS)
Tarana, Michal; Greene, Chris H.
2012-11-01
Recent experimental works report observations of a significant vibrational dependence of the photoelectron angular distributions (PADs) recorded for the O2(X3Σg) <-- O-2 (X2Πg) band. It is the aim of the theoretical model presented here to reproduce the experimental results, allow for a deeper insight into the mechanism of this process and explain the sensitivity of the PAD to vibronic coupling in the anion ground electronic state.
Simultaneous Measurement of Temperature Dependent Thermophysical Properties
NASA Astrophysics Data System (ADS)
Czél, Balázs; Gróf, Gyula; Kiss, László
2011-11-01
A new evaluation method for a transient measurement of thermophysical properties is presented in this paper. The aim of the research was to couple a new automatic evaluation procedure to the BICOND thermophysical property measurement method to enhance the simultaneous determination of the temperature dependent thermal conductivity and volumetric heat capacity. The thermophysical properties of two different polymers were measured and compared with the literature data and with the measurement results that were done by well-known, traditional methods. The BICOND method involves a step-down cooling, recording the temperature histories of the inner and the outer surfaces of a hollow cylindrical sample and the thermophysical properties are evaluated from the solution of the corresponding inverse heat conduction using a genetic algorithm-based method (BIGEN) developed by the authors. The BIGEN is able to find the material properties with any kind of temperature dependency, that is illustrated through the measurement results of poly(tetrafluoroethylene) (PTFE) and polyamide (PA) samples.
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. PMID:23277672
Vibrational Properties of Body-Centered Tetragonal C4
NASA Astrophysics Data System (ADS)
Lü, Zhen-Long; You, Jing-Han; Zhao, Yuan-Yuan; Wang, Hui
2011-03-01
Body-centered tetragonal C4 (bct C4) is a new form of crystalline sp3 carbon, which is found to be transparent, dynamically stable at zero pressure and more stable than graphite beyond 18.6 GPa. Symmetry analysis of the vibrational modes of bct C4 at Brillouin zone center is performed, Raman and infrared active modes are identified. The analysis results show that, different from cubic diamond and hexagonal diamond, there is an infrared active mode in bct C4. Based on first-principle method within the local density approximation, vibrational frequencies, Born effective charge tensors, and infrared absorption intensity of bct C4 are obtained. The vibrational modes of bct C4 are presented and compared with those of cubic diamond and hexagonal diamond in detail.
Vibration properties of hard x-ray telescope on board satellite
NASA Astrophysics Data System (ADS)
Kosaka, Tatsuro; Igarashi, Takeyuki; Awaki, Hisamitsu; Ogi, Keiji; Itoh, Keitaro; Maeda, Yoshitomo; Ichida, Manabu; Furuzawa, Akihiro; Miyazawa, Takuya; Kunieda, Hideyo
2010-07-01
ASTRO-H is the new Japanese X-ray astronomy satellite for launch in 2013. HXT on board the satellite has a mirror housing which is a cylindrical case and contains reflection mirror foils, which are constrained by alignment bars. In order to investigate vibration properties of HXT on board the satellite, vibration tests and FEM analyses were conducted. From the results of x-vibration test, it was found that there were no resonant frequencies at frequency less than 120 Hz. It also appeared that foils move along grooves of alignment bars when the housing was vibrated because kinetic connection between foils and alignment bars is only friction force. From the simulated results, this loose connection used in the actual HXT housing is useful to suppress a strong resonance at 51Hz predicted by supposing tight connections such as adhesiveness. As for z-vibration properties, vibration property of the housing was complicated since foils leap when zacceleration becomes larger than 1G. However it could be confirmed that the distinct resonant peaks did not appear at frequency less than 200 Hz. From these results, it was found that HXT housing had not any resonant frequencies less than 120 Hz, which is the maximum frequency of sinusoidal vibrations applied when launched.
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 Astrophysics Data System (ADS)
McGann, Mark Robert
Molecular simulations are used to examine and elucidate the thermophysical properties of polyethylene and n-alkane crystals. The n-alkane crystals serve as models of semi-crystalline polyethylene, which is composed of nanoscale crystallites. These simulations emphasize the vibrational dynamics when interpreting the properties of these crystals. The unit cell dimensions, thermal expansion coefficients, heat capacities and melting temperatures of n-alkane crystals are shown to depend strongly on chain length. The results presented here are expected to be qualitatively similar to the effects of lamellar thickness in semi-crystalline polymers. Monte Carlo simulations are carried out on model n-alkane crystals to investigate the chain length dependence of the interlamellar spacing, which has implications with regard to the Raman spectra of n-alkane crystals. The results of these simulations show there to be no significant chain length dependence of the interlamellar spacing. Compression of perfect polyethylene crystals is shown to give rise to a long wavelength Euler buckling instability. The critical stress necessary to produce this buckling instability decreases as the wavelength of the instability increases, and it approaches the value of the lowest shear modulus in the limit of very long wavelength. The role of defects and the lamellar structure on the compressive failure mechanism of real polyethylene fibers is qualitatively addressed by simulations of n-alkane crystals. Heating crystalline polyethylene is shown to lead to an entropically-induced Euler buckling instability, associated with the softening of the long wavelength transverse acoustic vibrational modes propagating along the chain axis. This entropic effect is augmented by axial compressive stress, leading to a decrease in the instability temperature with applied stress. The stability limits of orthorhombic polyethylene crystals under compression, tension or shear are examined. In all cases, except shear
Modelling the vibration of sandwich beams using frequency-dependent parameters
NASA Astrophysics Data System (ADS)
Backström, D.; Nilsson, A. C.
2007-03-01
Various types of sandwich beams with foam or honeycomb cores are currently used in the industry, indicating the need for simple methods describing the dynamics of these complex structures. By implementing frequency-dependent parameters, the vibration of sandwich composite beams can be approximated using simple fourth-order beam theory. A higher-order sandwich beam model is utilized in order to obtain estimates of the frequency-dependent bending stiffness and shear modulus of the equivalent Bernoulli-Euler and Timoshenko models. The resulting predicted eigenfrequencies and transfer accellerance functions are compared to the data obtained from the higher-order model and from measurements.
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.
Vortex-Induced Vibration (VIV) Reduction Properties of Seal Whisker-Like Geometries
NASA Astrophysics Data System (ADS)
Hans, Hendrik; Miao, Jianmin; Triantafyllou, Michael
2013-11-01
Biological studies have shown that harbor seal whiskers are capable of reducing Vortex-Induced Vibrations (VIV). As the whiskers have convoluted geometry, it is necessary to evaluate the parameters that define their VIV reduction properties. Whisker-Like Geometries (WLGs) consisting of all but one feature on the true whisker geometry are designed. Comparison of VIV on these WLGs with VIV on circular and elliptical cylinders at Re = 500 is performed. Three-dimensional simulations of flow past these geometries, which are allowed to freely vibrate in crossflow, are performed with the Implicit Large Eddy Simulation as the turbulence model. The results indicate that the existence of axial undulations is the most dominant feature that affects the VIV reduction. The smallest VIV is observed on WLGs with dual-axial undulations and the largest VIV is observed on the circular cylinder. Variations in the features of the WLGs result in noticeable changes in their VIV. The circular cylinder is observed to response as a steady system while the WLGs with dual-axial undulations are observed to respond as a chaotic system. The response of WLGs with single-axial undulations is found to depend on their detailed features. I would like to acknowledge the support and funding from National Research Foundation (NRF) through CENSAM of Singapore-MIT Alliance for Research and Technology and Nanyang Technological University.
Magnetoelastic vibration damping properties of TbDy alloys
NASA Technical Reports Server (NTRS)
Dooley, J. A.; Good, N. R.; White, C. V.; Leland, R. S.
2002-01-01
Damping of axial and bending mode vibrations in giant magnetoelastic polycrystalline TbDy alloys was studied at cryogenic temperatures. All specimens of TbDy were arc-melted in the proper composition ratio and dropped into a chilled copper mold. Additional treatments consisted of cold plane-rolling to induce crystallographic texture and then heat-treating to relieve internal stress. Mechanical hysteretic losses were measured at various strains, frequencies, and loading configurations down to 77 K. Both as-cast and textured polycrystalline TbDy samples were tested along with an aluminum specimen for comparison. Loss factors at multiple natural vibration frequencies of the samples were measured for axial modes. Larger damping rates were measured for axial mode vibrations than for bending mode vibrations, possibly reflecting the larger specimen volume contributing to magnetoelastic damping. At LN2 temperatures TbDy materials demonstrated q > 0.05 at 0.01 Hz and q > 0.1 at higher frequencies from 0.6-1.5 kHz.
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)
The No Vibrational Fundamental Band: Temperature Dependence of N2-Broadening Coefficients
NASA Technical Reports Server (NTRS)
Spencer, M. N.; Chackerian, C., Jr.; Giver, L. P.; Brown, L. R.; Strawa, Anthony W. (Technical Monitor)
1995-01-01
Rovibrational spectra of the vibrational fundamental of nitric oxide have been recorded under N2-broadening conditions at 0.0056 cm(exp-1) resolution using the Solar McMath FTS at the Kitt Peak National Observatory. The temperature range for the experiments was 296 K to 183 K. The 30 cm absorption cell used for the measurements is cooled with a helium compressor and can operate at temperatures down to 60 K; vibration isolation of the cell allows its use with high performance Fourier Transform Spectrometers. From these spectra, N2-broadened line widths have been determined thru m = 16.5. Qualitative as well as quantitative discrepancies are observed between our experimental determinations of the temperature dependence of the broadening and theoretical calculations.
Mechanism of voltage production and frequency dependence of the ultrasonic vibration potential
NASA Astrophysics Data System (ADS)
Nguyen, Cuong K.; Wang, Shougang; Diebold, Gerald
2009-05-01
Imaging with the ultrasonic vibration potential is based on voltage generation by a colloidal or ionic suspension in response to the passage of ultrasound. The polarization within a body arising from the oscillatory displacement in the ultrasonic field produces a current in a pair of external electrodes that is measured as a function of time or frequency. Existing theory gives the current in the electrodes as arising from both a time varying polarization and ionic conduction. Here, experiments are reported that show the production of the polarization current is the dominant mechanism for current generation in soft tissue. Experiments are also reported giving the frequency dependence of the ultrasonic vibration current in canine blood and in several dilutions of aqueous silica suspensions.
NASA Astrophysics Data System (ADS)
Page, Alexander; Uher, Ctirad; Poudeu, Pierre Ferdinand; Van der Ven, Anton
2015-11-01
Previous studies have indicated that the figure of merit (ZT ) of half-Heusler (HH) alloys with composition M NiSn (M =Ti , Zr, or Hf) is greatly enhanced when the alloys contain a nano-scale full-Heusler (FH) MN i2Sn second phase. However, the formation mechanism of the FHnanostructures in the HH matrix and their vibrational properties are still not well understood. We report on first-principles studies of thermodynamic phase equilibria in the MNiSn-MN i2Sn pseudobinary system as well as HH and FH vibrational properties. Thermodynamic phase diagrams as functions of temperature and Ni concentration were developed using density functional theory (DFT) combined with a cluster expansion and Monte Carlo simulations. The phase diagrams show very low excess Ni solubility in HH alloys even at high temperatures, which indicates that any Ni excess will decompose into a two-phase mixture of HH and FH compounds. Vibrational properties of HH and FH alloys are compared. Imaginary vibrational modes in the calculated phonon dispersion diagram of TiN i2Sn indicate a dynamical instability with respect to cubic [001] transverse acoustic modulations. Displacing atoms along unstable vibrational modes in cubic TiN i2Sn reveals lower-energy structures with monoclinic symmetry. The energy of the monoclinic structures is found to depend strongly on the lattice parameter. The origin of the instability in cubic TiN i2Sn and its absence in cubic ZrN i2Sn and HfN i2Sn is attributed to the small size of the Ti 3 d shells compared to those of Zr and Hf atoms. Lattice constants and heat capacities calculated by DFT agree well with experiment.
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.
Elastic properties of graphene flakes: Boundary effects and lattice vibrations
NASA Astrophysics Data System (ADS)
Bera, S.; Arnold, A.; Evers, F.; Narayanan, R.; Wölfle, P.
2010-11-01
We present a phenomenological theory together with explicit calculations of the electronic ground-state energy, the surface contribution, and the elastic constants (“Lamé parameters,” i.e., Poisson ratio, Young’s modulus) of graphene flakes on the level of the density-functional theory employing different standard functionals. We observe that the Lamé parameters in small flakes can differ from the bulk values by 30% for hydrogenated zigzag edges. The change results from the edge of the flake that compresses the interior. When including the vibrational zero-point motion, we detect a decrease in the bending rigidity, κ , by ˜26% . The vibrational frequencies flow with growing N due to the release of the edge-induced compression. We calculate the corresponding Grüneisen parameters and find good agreement with previous authors.
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)
Peng, Jinghui; Li, Songjing; Han, Hasiaoqier
2014-04-01
Aiming to suppress high frequency vibrations of a torque motor in electrohydraulic servo-valves, damping properties of an ester-based Fe3O4 magnetic fluid operating in the squeeze mode are studied in this Letter. The expression of damping forces due to the magnetic fluid on the torque motor is derived and simplified based on the measured magneto-viscosity property. Dynamic characteristics of the torque motor with and without the magnetic fluid are simulated and tested. Damping properties of magnetic fluid for the vibration suppression of a torque motor are verified by the good agreement between the predicted and tested results.
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.
NASA Astrophysics Data System (ADS)
Liu, Jefferson Z.; Ghosh, G.; van de Walle, A.; Asta, M.
2007-03-01
The vibrational thermodynamic properties of ordered and disordered fcc-based alloys in three aluminum transition-metal (TM) systems, Al-TM ( TM=Ti , Zr, and Hf), are computed by first principles methods employing supercell calculations and the transferable-force-constant (TFC) approach. In order to obtain accurate values for the high-temperature limit of the vibrational mixing entropies in these systems, it is necessary to parametrize the dependence of the force constants on both the equilibrium bond length and the TM concentration in the TFC method. Provided this concentration dependence is accounted for, the TFC approach is shown to lead to predictions for the vibrational mixing entropy accurate to within approximately 20%. The utility of the TFC method is demonstrated by its application to the calculation of vibrational entropies of mixing for approximately 30 structures in each of the three Al-TM systems, facilitating the construction of well converged vibrational-entropy cluster expansions. The calculations yield large and negative values for the vibrational mixing entropies of both ordered and disordered alloys, with an overall magnitude of up to 1.0kB /atom, and ordering entropies (i.e., the difference between the vibrational entropy of ordered and disordered phases at the same composition) in the range of 0.2-0.3kB /atom for concentrated alloys. Calculated results are shown to be in good agreement with experimental data available for the Al-Ti system.
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.
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.
Occurrence of fatigue induced by a whole-body vibration session is not frequency dependent.
Raphael, Zory F; Wesley, Aulbrook; Daniel, Keir A; Olivier, Serresse
2013-09-01
The aim of this study was to determine whether neuromuscular adaptations (magnitude and location) induced by isometric exercise performed on an oscillating platform are dependent on whole-body vibration (WBV) frequency. Eleven young men performed 4 separate fatigue sessions of static squatting exercise at 3 frequencies of WBV (V20, V40, and V60) and 1 session without vibration (V0). Isometric torque and electromyographic activity of the vastus lateralis, rectus femoris, and biceps femoris were recorded during maximal voluntary and evoked contractions of the knee extensor muscles before and after each fatigue session to examine both peripheral and central adaptations. Isometric torque decreased significantly after each of the 4 frequency sessions (V0: -9.4 ± 6.1%, p = 0.003; V20: -8.1 ± 9.9%, p = 0.010; V40: -11.9 ± 12.7%, p = 0.011; and V60: -7.8 ± 9.2%, p = 0.001, respectively), but this reduction was not significantly different between frequencies. The torque produced by evoked contraction significantly decreased from pre-exercise values after each session (V0: -14.9 ± 15.6%, p = 0.012; V20: -15.8 ± 16.4%, p = 0.010; V40: -21.0 ± 14.3%, p = 0.004; and V60: -17.3 ± 11.6%, p = 0.005, respectively); however, there was no effect of vibration frequency. In both conditions, the maximal voluntary contraction torque reduction observed was mainly attributable to peripheral fatigue and was not because of central modifications of the neuromuscular system. The present study demonstrates that the frequency of vibration does not significantly influence the magnitude and location of neuromuscular fatigue, suggesting that adding WBV to static squat exercise (on a vertically oscillating platform) does not provide an additional training stimulus. PMID:23249822
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
NASA Technical Reports Server (NTRS)
Chackerian, C., Jr.; Goorvitch, D.; Giver, L. P.
1985-01-01
Self-broadening in the vibrational fundamental of HCl is inversely proportional to the temperature for transitions which lie near the Boltzmann rotational maximum and becomes monotonically less temperature-dependent as the rotational quantum number increases. The rotationless transition moment was found to have the value of 5.57 + or - 0.13 x 10 to the -3rd (Debye)-squared and the first Herman-Wallis factor, C = -2.543 + or - 0.019 x 10 to the -2nd.
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.
NASA Astrophysics Data System (ADS)
Saxena, Avinay; Agrawal, Megha; Gupta, Archana
2015-08-01
The molecular structure of Methyl 2-amino 5-bromobenzoate (M2A5B) was investigated by density functional theory employing Becke's three parameter hybrid exchange functional with Lee-Yang-Parr (B3LYP) co-relational functional involving 6-311++G(d,p) basis set. Harmonic vibrational wavenumber calculation along with the normal mode analysis has been carried out in order to obtain a complete description of molecular dynamics. A detailed interpretation of the Infrared and Raman spectra of M2A5B have been reported. Complete vibrational assignments of the vibrational modes have been done on the basis of the potential energy distribution (PED) in terms of internal coordinates. The scaled vibrational wavenumbers corrected by a recommended set of scaling factors were compared with the experimental results and a fairly good agreement was obtained. The molecular electrostatic potential mapped onto total density surface has been obtained. A study on the electronic properties, such as absorption wavelength, excitation energy and frontier molecular orbitals energy, was performed by time dependent DFT (TD-DFT) approach. Additionally, major contribution from molecular orbitals to the electronic transition was investigated theoretically. The stability of the molecule arising from hyper conjugative interactions and accompanying charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The theoretical 1H and 13C NMR chemical shifts have been calculated by GIAO method and compared with experimentally measured ones. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The energy gap between frontier orbitals has been used along with electric moments and first order hyperpolarizability, to understand the non linear optical (NLO) activity of the molecule. The prominent vibrational modes contributing to the NLO activity have been identified and examined from the concurrent IR and Raman activity. Thermodynamic
Electromagnetic properties of vibrational bands in 170Er
NASA Astrophysics Data System (ADS)
DiJulio, D. D.; Cederkall, J.; Fahlander, C.; Ekström, A.; Golubev, P.; Mattsson, K.; Rudolph, D.; de Angelis, G.; Aydin, S.; Deo, A. Y.; Farnea, E.; Farrelly, G.; Geibel, K.; He, C.; Iwanicki, J.; Kempley, R.; Marginean, N.; Menegazzo, R.; Mengoni, D.; Orlandi, R.; Podolyak, Z.; Recchia, F.; Reiter, P.; Sahin, E.; Smith, J.; Söderström, P. A.; Torres, D. A.; Tveten, G. M.; Ur, C. A.; Valiente-Dobón, J. J.; Wendt, A.; Zielińska, M.
2011-02-01
Excited states of the nucleus 170Er have been studied by Coulomb excitation using the GASP γ -ray detector system at the Laboratori Nazionali di Legnaro. The ground-state band along with a low-lying ensuremath K^{π}=0^+ band and γ -vibrational band were populated during the experiment. Based on the measured γ -ray yields, a set of interband and intraband matrix elements has been extracted using the Coulomb excitation code GOSIA. The resulting E2 matrix elements are compared to collective model predictions.
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.
Vibrational properties of Ba8Ga16Sn30 under high pressure
NASA Astrophysics Data System (ADS)
Sukemura, Tatsuo; Kume, Tetsuji; Sasaki, Shigeo; Onimaru, Takahiro; Takabatake, Toshiro
2013-06-01
Semiconductor clathrates consist of host cages made by group-14 (13 and 15) atoms with sp3 network, and guest atoms encapsulated into the host cages. Ba8Ga16Sn30 clathrate are well known to provide a typical rattling vibration of the guest. Because of the cage size much lager than guest ion size, the guest ions are located not at the center of the cage, leading to so-called off-center rattling vibration. The sizes of guest ion and/or host cage are important for the rattling nature. It is straightforward to apply the pressure for investigate the rattling vibration which is expected to be highly sensitive to the host cage size. In this paper, we provide the dependence of the rattling vibration of Ba8Ga16Sn30 on the pressure.
Vibrational Properties of Nanocrystals from the Debye Scattering Equation
Scardi, P.; Gelisio, L.
2016-01-01
One hundred years after the original formulation by Petrus J.W. Debije (aka Peter Debye), the Debye Scattering Equation (DSE) is still the most accurate expression to model the diffraction pattern from nanoparticle systems. A major limitation in the original form of the DSE is that it refers to a static domain, so that including thermal disorder usually requires rescaling the equation by a Debye-Waller thermal factor. The last is taken from the traditional diffraction theory developed in Reciprocal Space (RS), which is opposed to the atomistic paradigm of the DSE, usually referred to as Direct Space (DS) approach. Besides being a hybrid of DS and RS expressions, rescaling the DSE by the Debye-Waller factor is an approximation which completely misses the contribution of Temperature Diffuse Scattering (TDS). The present work proposes a solution to include thermal effects coherently with the atomistic approach of the DSE. A deeper insight into the vibrational dynamics of nanostructured materials can be obtained with few changes with respect to the standard formulation of the DSE, providing information on the correlated displacement of vibrating atoms. PMID:26916341
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
NASA Astrophysics Data System (ADS)
Ansari, R.; Gholami, R.; Sahmani, S.
2014-09-01
The microscale vibration characteristics of microbeams made of functionally graded materials (FGMs) are investigated based on the strain gradient Reddy beam theory capable of capturing the size effect. The non-classical governing differential equations, together with the corresponding boundary conditions, are obtained using Hamilton's principle. Then, the free vibration problem of simply supported FGM microbeams is solved using the Navier solution. The natural frequencies of FGM microbeams are calculated corresponding to a wide range of dimensionless length scale parameters, material property gradient indices, and aspect ratios to illustrate the influences of size effect on the vibrational response of FGM microbeams.
NASA Astrophysics Data System (ADS)
Lui, Chun Hung
. In particular, FLG can exist in various crystallographic stacking sequences, which strongly influence the material's electronic properties. We have developed an accurate and convenient method of characterizing stacking order in FLG using the lineshape of the Raman 2D-mode. Raman imaging allows us to visualize directly the spatial distribution of Bernal (ABA) and rhombohedral (ABC) stacking in trilayer and tetralayer graphene. We find that 15% of exfoliated graphene trilayers and tetralayers are comprised of micrometer-sized domains of rhombohedral stacking, rather than of usual Bernal stacking. The accurate identification of stacking domains in FLG allows us to investigate the influence of stacking order on the material's electronic properties. In particular, we have studied by means of IR spectroscopy the possibility of opening a band gap by the application of a strong perpendicular electric field in trilayer graphene. We observe an electrically tunable band gap exceeding 100 meV in ABC trilayers, while no band gap is found for ABA trilayers. We have also studied the influence of layer thickness and stacking order on the Raman response of the out-of-plane vibrations in FLG. We observe a Raman combination mode that involves the layer-breathing vibrations in FLG. This Raman mode is absent in SLG and exhibits a lineshape that depends sensitively on both the material's layer thickness and stacking sequence.
The Roles of Disorder and Confinement on the Vibrational Properties of Colloidal Crystals
NASA Astrophysics Data System (ADS)
Green, Nicole L.
In this thesis, we have used temperature-sensitive microgel colloidal particles to create crystals that combine topological order and interaction disorder. We directly calculate the vibrational density of states and normal modes' structures from instantaneous particle fluctuations without assuming any interaction potential, which we have separately measured in a dilute system. The heterogeneity and wide distribution of fluctuations is surprising as the distribution of nearest neighbor spacings remains narrow. We attribute this ambiguity to the microgel particles, which are known to have non-uniform distributions of polymer and crosslinker. Prior to this work, crystals with lattice have never been realized experimentally and remained a simple model amorphous system. We find that the density of states of these crystals with lattice disorder show a low frequency Debye plateau region and rise to a Boson peak, the former predicted for crystals and the latter characteristic to disordered systems. The spatial structure of the normal modes below the Boson peak are hybridizations of plane waves, with a dominant contribution coming from the transverse branch. We explore the possibility of volume fraction dependence in these systems and find that, despite increased fluctuations, the shape of the density of states remains consistent and can be scaled onto a master curve when normalized by the changing particle fluctuations. The spatial structure also remains consistent: plane wave character below the Boson peak and randomized beyond. We have also investigated the vibrational properties of the same disordered crystal system after subjecting it to 3D spherical confinement. We find that the confinement suppresses fluctuations that would otherwise lead to melting, as the system remains crystalline well below the volume fraction associated with melting. We again solve for the density of states and normal modes of these confined systems and find that while the spatial structure of
NASA Astrophysics Data System (ADS)
Ansari, R.; Norouzzadeh, A.; Gholami, R.; Faghih Shojaei, M.; Hosseinzadeh, M.
2014-07-01
The size-dependent nonlinear free vibration and instability of fluid-conveying single-walled boron nitride nanotubes (SWBNNTs) embedded in thermal environment are studied in this paper. The fluid-conveying SWBNNT is modeled as a Timoshenko beam by which the effects of transverse shear deformation and rotary inertia is taken into consideration. The modified strain gradient theory is used to capture the size effect. To consider the nonlinear effect, the geometric nonlinearity, based on von Kármán's assumption is introduced to develop the nonlinear governing equations of motion. By employing Hamilton's principle, the governing equations and associated boundary conditions are derived. Thereafter, a numerical solution procedure based on the generalized differential quadrature (GDQ) is introduced, according to which the nonlinear governing equations and the corresponding boundary conditions are discretized via the operational matrix of differentiation. The discretized equations are then solved analytically through the harmonic balance approach. Effects of different parameters including material length scale parameter, spring and damping constants of surrounding viscoelastic medium, and flow velocity on the nonlinear free vibration and instability of SWBNNTs are examined.
Vibrational and thermodynamic properties of α-, β-, γ-, and 6, 6, 12-graphyne structures.
Perkgöz, Nihan Kosku; Sevik, Cem
2014-05-01
Electronic, vibrational, and thermodynamic properties of different graphyne structures, namely α-, β-, γ-, and 6, 6, 12-graphyne, are investigated through first principles-based quasi-harmonic approximation by using phonon dispersions predicted from density-functional perturbation theory. Similar to graphene, graphyne was shown to exhibit a structure with extraordinary electronic features, mechanical hardness, thermal resistance, and very high conductivity from different calculation methods. Hence, characterizing its phonon dispersions and vibrational and thermodynamic properties in a systematic way is of great importance for both understanding its fundamental molecular properties and also figuring out its phase stability issues at different temperatures. Thus, in this research work, thermodynamic stability of different graphyne allotropes is assessed by investigating vibrational properties, lattice thermal expansion coefficients, and Gibbs free energy. According to our results, although the imaginary vibrational frequencies exist for β-graphyne, there is no such a negative behavior for α-, γ-, and 6, 6, 12-graphyne structures. In general, the Grüneisen parameters and linear thermal expansion coefficients of these structures are calculated to be rather more negative when compared to those of the graphene structure. In addition, the predicted difference between the binding energies per atom for the structures of graphene and graphyne points out that graphyne networks have relatively lower phase stability in comparison with the graphene structures. PMID:24737253
Technology Transfer Automated Retrieval System (TEKTRAN)
The ability to predict viscoelastic properties from vibrational spectra of grain flours was investigated. Both dispersive near-infrared (NIR) and Fourier-transform Raman (FT-Raman) spectra were used to generate two-dimensional matrix maps versus Rapid Visco Analyzer (RVA) generated viscograms. Aft...
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.
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).
Solar Cycle Dependence of Coronal Hole Properties
NASA Astrophysics Data System (ADS)
Miralles, M. P.
2005-07-01
The SOHO Ultraviolet Coronagraph Spectrometer (UVCS) has been used to measure the properties of hundreds of large coronal holes, that produced a variety of high-speed solar wind streams, during the past nine years. In the cases where UVCS and in situ measurements were made of the same coronal-hole plasma, high speeds in excess of 600 km/s were found in interplanetary space. UVCS has been used to observe O VI (103.2 and 103.7 nm) and H I Lyman alpha (121.6 nm) emission lines as a function of heliocentric distance. The analysis of their spectroscopic parameters allows us to identify similarities and differences among coronal holes at different phases of the solar cycle. From such measurements we can derive plasma parameters (densities, temperatures, velocity distribution anisotropies, and outflow speeds) for O5+ and protons as a function of heliocentric distance in the coronal holes. These properties, combined with other observed quantities such as white-light polarization brightness and the magnetic fluxes measured on-disk, let us analyze the coronal hole plasma properties more fully than ever before. We will present the solar cycle dependence of the above plasma parameters from the last solar minimum in 1996 to present and compare them, where possible, with the in situ solar wind properties. This work is supported by NASA under Grant NNG04GE84G to the Smithsonian Astrophysical Observatory, by the Italian Space Agency, and by PRODEX (Swiss contribution).
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.
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
NASA Astrophysics Data System (ADS)
Weng, Falu; Mao, Weijie
2012-03-01
The problem of robust active vibration control for a class of electro-hydraulic actuated structural systems with time-delay in the control input channel and parameter uncertainties appearing in all the mass, damping and stiffness matrices is investigated in this paper. First, by introducing a linear varying parameter, the nonlinear system is described as a linear parameter varying (LPV) model. Second, based on this LPV model, an LMI-based condition for the system to be asymptotically stabilized is deduced. By solving these LMIs, a parameter-dependent controller is established for the closedloop system to be stable with a prescribed level of disturbance attenuation. The condition is also extended to the uncertain case. Finally, some numerical simulations demonstrate the satisfying performance of the proposed controller.
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. Graphical abstract 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. PMID:27048200
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.
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. PMID:26722904
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.
NASA Astrophysics Data System (ADS)
Imani Yengejeh, Sadegh; Kazemi, Seyedeh Alieh; Ivasenko, Oleksandr; Öchsner, Andreas
2016-04-01
Different types of degenerated nanostructures were simulated and their eigenfrequencies and corresponding eigenmodes were evaluated by applying the well-established finite element method. In addition, the structural and vibrational stability of these nanoparticles was examined under the influence of microscopic modifications. For this purpose, four common types of atomic defects (i.e. different types of vacancy defects, perturbation, pentagon-heptagon pair defect and chemical doping) were introduced to the finite element models and their vibrational properties were obtained and finally compared to those of perfect, i.e. defect-free, structures. The detailed geometry around a defected area was calculated based on density functional theory and implemented in the finite element model. Based on the results, it was shown that all these structural modifications changes the natural frequency and as a result, reduce the vibrational stability of degenerated nano-materials.
NASA Astrophysics Data System (ADS)
Dimakis, Nicholas; Navarro, Nestor E.; Velazquez, Julian; Salgado, Andres
2015-04-01
Periodic density functional calculations on graphene monolayers with and without an iron adatom have been used to elucidate iron-graphene adsorption and its effects on graphene electronic and vibrational properties. Density-of-states calculations and charge density contour plots reveal charge transfer from the iron s orbitals to the d orbitals, in agreement with past reports. Adsorbed iron atoms covalently bind to the graphene substrate, verified by the strong hybridization of iron d-states with the graphene bands in the energy region just below the Fermi level. This adsorption is weak and compared to the well-analyzed CO adsorption on Pt: It is indicated by its small adsorption energy and the minimal change of the substrate geometry due to the presence of the iron adatoms. Graphene vibrational spectra are analyzed though a systematic variation of the graphene supercell size. The shifts of graphene most prominent infrared active vibrational modes due to iron adsorption are explored using normal mode eigenvectors.
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.
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.
Tounsi, Abdelouahed; Heireche, Houari; Benhassaini, Hachemi; Missouri, Miloud
2010-09-21
Microtubules are hollow cylindrical filaments of the eukaryotic cytoskeleton characterized by extremely low shear modulus. A remarkable controversy has occurred in the literature, regarding the length dependence of flexural rigidity of microtubules predicted by the classical elastic beam model. In this study, a higher order shear deformable beam model for microtubules is employed to study unexplained length-dependent flexural rigidity and Young's modulus of microtubules reported in the literature. The formulation allows for warping of the cross-section of the microtubule and eliminates the need for using arbitrary shear correction coefficients as in other theories. It is showed that vibration frequencies predicted by the present parabolic shear deformation theory (PSDT) are much lower than that given by the approximate isotropic beam model for shorter microtubules, although the two models give almost identical results for sufficiently long microtubules. It is confirmed that transverse shearing and the warping of the cross-section of microtubules are mainly responsible for the length-dependent flexural rigidity of an isolated microtubule reported in the literature, which cannot be explained by the widely used Euler-Bernoulli beam model. Indeed, the length-dependent flexural rigidity predicted by the present model is found to be in qualitative agreement with the existing experimental data (Kurachi et al., 1995; Pampaloni et al., 2006). These results recommend that the parabolic shear deformation-beam theory offers a unified simple 1D model, which can capture the length dependence of flexural rigidity and be applied to various static and dynamic problems of microtubule mechanics. PMID:20609368
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.
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.
Isotope dependence of the vibrational lifetimes of light impurities in Si from first principles
NASA Astrophysics Data System (ADS)
West, D.; Estreicher, S. K.
2007-02-01
The vibrational lifetimes of a range of H-related defects and interstitial O (Oi) in Si, including isotopic substitutions, are calculated from first principles as a function of temperature. The theoretical approach is explained in detail. The vibrational lifetimes of highest-frequency local vibrational modes of HBC+ , D2* , HD* , DH* , HBC+ , DBC+ , HV•VH , DV•VH , DV•VD , IH2 , ID2 , and various O and Si isotopic combinations of Oi are predicted and the decay channels analyzed. We show that the complete vibrational spectrum of the defects must be known in order to predict vibrational lifetimes. We also show that the “frequency-gap law” is not always valid for high-frequency local vibrational modes.
Solvent dependent photophysical properties of dimethoxy curcumin.
Barik, Atanu; Indira Priyadarsini, K
2013-03-15
Dimethoxy curcumin (DMC) is a methylated derivative of curcumin. In order to know the effect of ring substitution on photophysical properties of curcumin, steady state absorption and fluorescence spectra of DMC were recorded in organic solvents with different polarity and compared with those of curcumin. The absorption and fluorescence spectra of DMC, like curcumin, are strongly dependent on solvent polarity and the maxima of DMC showed red shift with increase in solvent polarity function (Δf), but the above effect is prominently observed in case of fluorescence maxima. From the dependence of Stokes' shift on solvent polarity function the difference between the excited state and ground state dipole moment was estimated as 4.9 D. Fluorescence quantum yield (φ(f)) and fluorescence lifetime (τ(f)) of DMC were also measured in different solvents at room temperature. The results indicated that with increasing solvent polarity, φ(f) increased linearly, which has been accounted for the decrease in non-radiative rate by intersystem crossing (ISC) processes. PMID:23314392
Structure dependent elastic properties of supergraphene
NASA Astrophysics Data System (ADS)
Hou, Juan; Yin, Zhengnan; Zhang, Yingyan; Chang, Tien-Chong
2016-04-01
Complete replacement of aromatic carbon bonds in graphene by carbyne chains gives rise to supergraphene whose mechanical properties are expected to depend on its structure. However, this dependence is to date unclear. In this paper, explicit expressions for the in-plane stiffness and Poisson's ratio of supergraphene are obtained using a molecular mechanics model. The theoretical results show that the in-plane stiffness of supergraphene is drastically (at least one order) smaller than that of graphene, whereas its Poisson's ratio is higher than 0.5. As the index number increases (i.e., the length of carbyne chains increases and the bond density decreases), the in-plane stiffness of supergraphene decreases while the Poisson's ratio increases. By analyzing the relation among the layer modulus, in-plane stiffness and Poisson's ratio, it is revealed that the mechanism of the faster decrease in the in-plane stiffness than the bond density is due to the increase of Poisson's ratio. These findings are useful for future applications of supergraphene in nanomechanical systems.
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.
Size-dependent static bending and free vibration of 0–3 polarized PLZT microcantilevers
NASA Astrophysics Data System (ADS)
Zheng, Shijie; Li, Zongjun; Chen, Ming; Wang, Hongtao
2016-08-01
In this paper, analytical solutions for size-dependent static bending and free vibration of a pure 0–3 polarized PbLaZrTi (PLZT) cantilever are developed. This paper also makes the first attempt to investigate the static bending of a cantilever metal beam bonded with discretized 0–3 polarized PLZT actuator based on the modified couple stress theory and composite laminated beam theory. These models involve an internal material length scale parameter used to capture the size effect. In the limit when the internal material length scale parameter goes to zero, this model reduces to classical (local) solutions available in the literature. Exact solutions for the normalized static deflection are obtained as a function of the actuator thickness and the internal material length scale parameter. The simulations show that the size-dependent results developed by the present models have a remarkable difference with those got by the classical solutions when the ratio of the actuator thickness to the internal material length scale parameter is small. It is also observed that an increase in the stiffness parameter of the substrate beam gives rise to an increase in the effect of the material length scale parameter on tip deflections of the cantilever metal beam.
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.
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)
Gunasekaran, Sethu; Rajalakshmi, K.; Kumaresan, Subramanian
2013-08-01
The Fourier transform (FT-IR) spectrum of Levofloxacin was recorded in the region 4000-400 cm-1 and a complete vibrational assignment of fundamental vibrational modes of the molecule was carried out using density functional method. The observed fundamental modes have been compared with the harmonic vibrational frequencies computed using DFT (B3LYP) method by employing 6-31 G (d, p) basis sets. The most stable geometry of the molecule under investigation has been determined from the potential energy scan. The first-order hyperpolarizability (βo) and other related properties (μ, αo) of Levofloxacin are calculated using density functional theory (DFT) on a finite field approach. UV-vis spectrum of the molecule was recorded and the electronic properties, such as HOMO and LUMO energies were performed by DFT using 6-31 G (d, p) basis sets. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital analysis (NBO). The calculated HOMO and LUMO energies show that, the charge transfer occurs within the molecule. The other molecular properties like molecular electrostatic potential (MESP), Mulliken population analysis and thermodynamic properties of the title molecule have been calculated.
Gunasekaran, Sethu; Rajalakshmi, K; Kumaresan, Subramanian
2013-08-01
The Fourier transform (FT-IR) spectrum of Levofloxacin was recorded in the region 4000-400 cm(-1) and a complete vibrational assignment of fundamental vibrational modes of the molecule was carried out using density functional method. The observed fundamental modes have been compared with the harmonic vibrational frequencies computed using DFT (B3LYP) method by employing 6-31 G (d, p) basis sets. The most stable geometry of the molecule under investigation has been determined from the potential energy scan. The first-order hyperpolarizability (βo) and other related properties (μ, αo) of Levofloxacin are calculated using density functional theory (DFT) on a finite field approach. UV-vis spectrum of the molecule was recorded and the electronic properties, such as HOMO and LUMO energies were performed by DFT using 6-31 G (d, p) basis sets. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital analysis (NBO). The calculated HOMO and LUMO energies show that, the charge transfer occurs within the molecule. The other molecular properties like molecular electrostatic potential (MESP), Mulliken population analysis and thermodynamic properties of the title molecule have been calculated. PMID:23685802
Magnetic, electronic, and vibrational properties of metal and fluorinated metal phthalocyanines
NASA Astrophysics Data System (ADS)
Arillo-Flores, O. I.; Fadlallah, M. M.; Schuster, C.; Eckern, U.; Romero, A. H.
2013-04-01
The magnetic and electronic properties of metal phthalocyanines (MPc) and fluorinated metal phthalocyanines (F16MPc) are studied by means of spin density functional theory (SDFT). Several metals (M) such as Ca, all first d-row transition metals, and Ag are investigated. By considering different open shell transition metals it is possible to tune the electronic properties of MPc, in particular the electronic molecular gap and total magnetic moment. Besides determining the structural and electronic properties of MPc and F16MPc, the vibrational modes of the ScPc-ZnPc series have been studied.
Time-dependent Navier-Stokes computations for flow-induced vibrations of vanes
NASA Astrophysics Data System (ADS)
Liu, B. L.; O'Farrel, J. M.; Holt, J. B.; Dougherty, N. S.
Flows over two curved vane configurations were computed using a time-accurate compressible Navier-Stokes flow model. One configuration showed the presence of strong flow-induced vibrations at Strouhal numbers near 0.19 and 0.38 for bending and torsional excitation. In the other configuration, a simple modification reduced both types of response. Laminar flows were analyzed for the effects of flow-induced vibrations, and flow fields were solved for a rigid vane and a vane undergoing forced vibrations at prescribed amplitude and frequency simulating vibration response to a coupled vortex-shedding/elastic motion feedback cycle.
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
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.
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.
Statistics and Properties of Low-Frequency Vibrational Modes in Structural Glasses
NASA Astrophysics Data System (ADS)
Lerner, Edan; Düring, Gustavo; Bouchbinder, Eran
2016-07-01
Low-frequency vibrational modes play a central role in determining various basic properties of glasses, yet their statistical and mechanical properties are not fully understood. Using extensive numerical simulations of several model glasses in three dimensions, we show that in systems of linear size L sufficiently smaller than a crossover size LD, the low-frequency tail of the density of states follows D (ω )˜ω4 up to the vicinity of the lowest Goldstone mode frequency. We find that the sample-to-sample statistics of the minimal vibrational frequency in systems of size L
Małolepsza, Edyta; Witek, Henryk A; Irle, Stephan
2007-07-26
We employ the self-consistent-charge density-functional tight-binding (SCC-DFTB) method for computing geometric, electronic, and vibrational properties for various topological isomers of small fullerenes. We consider all 35 five- and six-member rings containing isomers of small fullerenes, C20, C24, C26, C28, C30, C32, C34, and C36, as first part of a larger effort to catalog CC distance distributions, valence CCC angle distributions, electronic densities of states (DOSs), vibrational densities of states (VDOSs), and infrared (IR) and Raman spectra for fullerenes C20-C180. Common features among the fullerenes are identified and properties characteristic for each specific fullerene isomer are discussed. PMID:17429953
Lin, Jung-Fu; Liu, Jin; Jacobs, Caleb; Prakapenka, Vitali B.
2012-05-10
Ferromagnesite [(Mg,Fe)CO{sub 3}] has been proposed as a candidate host mineral for carbon in the Earth's mantle. Studying its physical and chemical properties at relevant pressures and temperatures helps our understanding of deep-carbon storage in the planet's interior and on its surface. Here we have studied high-pressure vibrational and elastic properties of magnesian siderite [(Mg{sub 0.35}Fe{sub 0.65})CO{sub 3}] across the electronic spin transition by Raman and X-ray diffraction spectroscopies in a diamond-anvil cell. Our results show an increase in Raman shift of the observed lattice modes of magnesian siderite across the spin transition at 45 GPa as a result of an {approx}8% unit-cell volume collapse and a 10% stiffer lattice (higher bulk modulus). C-O bond lengthening in the strong, rigid (CO{sub 3}){sup 2-} unit across the spin transition contributes to a competitive decrease in Raman shift, most evident in the Raman shift decrease of the symmetric stretching mode. Combined vibrational and elastic results are used to derive the mode Grueneisen parameter of each mode, which drops significantly across the transition. These results suggest that the low-spin state has distinctive vibrational and elastic properties compared to the high-spin state. Analyses of all recent experimental results on the (Mg,Fe)CO{sub 3} system show no appreciable compositional effect on the transition pressure, indicating weak iron-iron exchange interactions. Our results provide new insight into understanding the effects of the spin transition on the vibrational, elastic, and thermodynamic properties of (Mg,Fe)CO{sub 3} as a candidate carbon-host in the deep mantle.
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.
Shirhatti, Pranav R.; Werdecker, Jörn; Golibrzuch, Kai; Wodtke, Alec M.; Bartels, Christof
2014-09-28
We investigated the translational incidence energy (E{sub i}) and surface temperature (T{sub s}) dependence of CO vibrational excitation upon scattering from a clean Au(111) surface. We report absolute v = 0 → 1 excitation probabilities for E{sub i} between 0.16 and 0.84 eV and T{sub s} between 473 and 973 K. This is now only the second collision system where such comprehensive measurements are available – the first is NO on Au(111). For CO on Au(111), vibrational excitation occurs via direct inelastic scattering through electron hole pair mediated energy transfer – it is enhanced by incidence translation and the electronically non-adiabatic coupling is about 5 times weaker than in NO scattering from Au(111). Vibrational excitation via the trapping desorption channel dominates at E{sub i} = 0.16 eV and quickly disappears at higher E{sub i}.
Vection depends on perceived surface properties.
Kim, Juno; Khuu, Sieu; Palmisano, Stephen
2016-05-01
Optic flow provides important information for the perception of self-motion and can be generated by both diffuse and specular reflectance. Previous self-motion research using virtual environments has primarily considered the properties of diffuse optic flow, but not of specular flow. We used graphical simulations to examine the extent to which visually induced self-motion (vection) is robust against the variations in optic flow generated by different surface optics. We found that specular flow alone was capable of generating vection that was equivalent in strength to that generated by diffuse flow (Exp. 1). To test whether this specularly induced vection depends on midlevel visual processing, we measured vection strengths under conditions in which the luminance polarity of specular highlights was inverted. We found that inverting the luminance of specular reflections impaired vection strength, as compared with the vection generated by conditions with ecologically correct diffuse and/or specular flow (Exp. 2). We also found these variations in vection strength were correlated with the perceived relief heights of the surfaces depicted in the image sequences. These findings together suggest that vection can be induced by pure specular flow and that it requires processing beyond the computation of retinal motion velocities-most likely, processes involved in the recovery of 3-D surface shape. PMID:26951058
NASA Astrophysics Data System (ADS)
Schmidt, J. A.; Johnson, M. S.; McBane, G. C.; Schinke, R.
2012-08-01
Global three dimensional potential energy surfaces and transition dipole moment functions are calculated for the lowest singlet and triplet states of carbonyl sulfide at the multireference configuration interaction level of theory. The first ultraviolet absorption band is then studied by means of quantum mechanical wave packet propagation. Excitation of the repulsive 2 1A' state gives the main contribution to the cross section. Excitation of the repulsive 1 1A″ state is about a factor of 20 weaker at the absorption peak (Eph ≈ 45 000 cm-1) but becomes comparable to the 2 1A' state absorption with decreasing energy (35 000 cm-1) and eventually exceeds it. Direct excitation of the repulsive triplet states is negligible except at photon energies Eph < 38 000 cm-1. The main structure observed in the cross section is caused by excitation of the bound 2 3A″ state, which is nearly degenerate with the 2 1A' state in the Franck-Condon region. The structure observed in the low energy tail of the spectrum is caused by excitation of quasi-bound bending vibrational states of the 2 1A' and 1 1A″ electronic states. The absorption cross sections agree well with experimental data and the temperature dependence of the cross section is well reproduced.
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.
Yedukondalu, N; Vaitheeswaran, G
2015-08-14
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. PMID:26277146
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
Vibrational and dielectric properties of magnesium aluminate spinel: A first-principles study
NASA Astrophysics Data System (ADS)
Zeng, Qingfeng; Zhang, Litong; Zhang, Xian; Chen, Qichao; Feng, Zhiqiang; Cai, Yongqing; Cheng, Laifei; Weng, Zuohai
2011-09-01
The vibrational and dielectric properties of MgAl 2O 4 are investigated within the framework of density functional perturbation theory. Results of phonon frequencies at the Brillouin zone center, static dielectric constant, and electronic dielectric constant are reported. In comparison with experimental results, we find that the generalized gradient approximation potential results in more accurate phonon frequencies than local density approximation potential does. Dielectric, refractive index, extinction coefficient and infrared reflectance spectra of MgAl 2O 4 are given, and the figures suggest that MgAl 2O 4 presents good transmission properties in the spectrum range above 1000 cm and below 300 cm.
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
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)
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.
NASA Astrophysics Data System (ADS)
Tsuchiya, J.; Tsuchiya, T.
2011-12-01
Serpentine is formed by reaction between peridotite and water which is released from hydrous mineral in subducting slab under pressure. Partially serpentinized peridotite may be a significant reservoir for water in the subducted cold slab and is considered to play an important role in subduction zone processes such as generation of arc magmatism. Precise determination of structure, vibrational and elastic properties of serpentine become the basis for understanding the transporting processes of water into deep Earth interior. Here we investigate by first principles calculation, the detailed structures, vibrational and elastic properties of lizardite, chlorite, and antigorite which are major hydrous minerals in the serpentinized peridotite. We found a very sudden softening of the elastic constants at high pressure condition. This anomaly is associated with a slight change in the compressibility of the c axis which corresponds to the layer normal direction. The calculated OH stretching frequencies also increase suddenly associated with the anomaly and these vibrational behaviors are consistent with the previous Raman measurements. Since other hydrous phyllosilicates such as clay minerals, and mica have similar crystal structures to these hydrous minerals, these anomalous softening is also expected in these minerals under pressure. Research supported in part by special coordination funds for promoting science and technology (Supporting Young Researchers with Fixed-term Appointments) and Grants-In-Aid for Scientific Research from the Japan Society for the Promotion of Science (Nos. 21740380, 20103005, and 24740357).
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.
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. PMID:24425992
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
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.
NASA Astrophysics Data System (ADS)
Bauchy, M.
2012-07-01
Structural, vibrational, and thermal properties of densified sodium silicate (close to NS2) are investigated with classical molecular dynamics simulations of the glass and the liquid state. A systematic investigation of the glass structure with respect to density was performed. We observe a repolymerization of the network manifested by a transition from a tetrahedral to an octahedral silicon environment, the decrease of the amount of non-bridging oxygen atoms and the appearance of threefold coordinated oxygen atoms (triclusters). Anomalous changes in the medium range order are observed, the first sharp diffraction peak showing a minimum of its full-width at half maximum according to density. Generic vibrational trends are observed, such as the shift of the Boson peak intensity to higher frequencies and the decrease of its intensity. Finally, we show that the thermal behavior of the liquid can be reproduced by the Birch-Murnaghan equation of states, thus allowing us to compute the isothermal compressibility.
Vibrational properties of ferroelectric {beta}-vinylidene fluoride polymers and oligomers.
Nakhmanson, S. M.; Korlacki, R.; Johnson, J. T.; Ducharme, S.; Ge, Z.; Takacs, J. M.; Materials Science Division; Univ.of Nebraska at Lincoln
2010-01-01
We utilize a plane-wave density-functional theory approach to investigate the vibrational properties of the all-trans ferroelectric phase of poly(vinylidene fluoride) ({beta}-PVDF) showing that its stable state corresponds to the Ama2 structure with ordered dihedral tilting of the VDF monomers along the polymer chains. We then combine our theoretical analysis with IR spectroscopy to examine vibrations in oligomer crystals that are structurally related to the {beta}-PVDF phase. We demonstrate that these materials - which can be grown in a highly crystalline form - exhibit IR activity similar to that of {beta}-PVDF, making them an attractive choice for the studies of electroactive phenomena and phase transitions in polymer ferroelectrics.
Govindarajan, M; Karabacak, M
2012-08-01
In this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 100-4000cm(-1) and 400-4000cm(-1) respectively, for the title molecule. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on Hartree-Fock (HF) and density functional theory (DFT) method with 6-311++G(d,p) basis set. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The scaled B3LYP/6-311++G(d,p) results show the best agreement with the experimental values over the other method. The influences due to the substitution of halogen bond and methyl group were investigated. The results of the calculations are applied to simulate the vibrational spectra of the title compound, which show excellent agreement with observed spectra. The absorption energy and oscillator strength are calculated by time-dependent density functional theory (TD-DFT). Besides, frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP), and thermodynamic properties were performed. Mulliken charges of the title molecule were also calculated and interpreted. The dipole moment, linear polarizability and first hyperpolarizability values were also computed. PMID:22510490
NASA Astrophysics Data System (ADS)
Govindarajan, M.; Karabacak, M.
In this work, the vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 100-4000 cm-1 and 400-4000 cm-1 respectively, for the title molecule. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on Hartree-Fock (HF) and density functional theory (DFT) method with 6-311++G(d,p) basis set. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The scaled B3LYP/6-311++G(d,p) results show the best agreement with the experimental values over the other method. The influences due to the substitution of halogen bond and methyl group were investigated. The results of the calculations are applied to simulate the vibrational spectra of the title compound, which show excellent agreement with observed spectra. The absorption energy and oscillator strength are calculated by time-dependent density functional theory (TD-DFT). Besides, frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP), and thermodynamic properties were performed. Mulliken charges of the title molecule were also calculated and interpreted. The dipole moment, linear polarizability and first hyperpolarizability values were also computed.
Moudr, J; Svačinová, J; Závodná, E; Honzíková, N
2014-01-01
The aim of this study was to obtain a detailed analysis of the relationship between the finger arterial compliance C [ml/mm Hg] and the arterial transmural pressure P(t) [mm Hg]. We constructed a dynamic plethysmograph enabling us to set up a constant pressure P(css) [mm Hg] and a superimposed fast pressure vibration in the finger cuff (equipped with a source of infra-red light and a photoelectric sensor for the measurement of arterial volume). P(css) could be set on the required time interval in steps ranging between 30 and 170 mm Hg, and on sinusoidal pressure oscillation with an amplitude P(ca) (2 mm Hg) and a frequency f (20, 25, 30, 35, 40 Hz). At the same time continuous blood pressure BP was measured on the adjacent finger (Portapres). We described the volume dependence of a unitary arterial length on the time-varying transmural pressure acting on the arterial wall (externally P(css)+P(ca).sin(2pif), internally BP) by a second-order differential equation for volume. This equation was linearized within a small range of selected BP. In the next step, a Fourier transform was applied to obtain the frequency characteristic in analytic form of a complex linear combination of frequency functions. While series of oscillations [P(ca), f] were applied for each P(css), the corresponding response of the plethysmogram was measured. Amplitude spectra were obtained to estimate coefficients of the frequency characteristic by regression analysis. We determined the absolute value: elastance E, and its inverse value: compliance (C=1/E). Then, C=C(P(t)) was acquired by applying sequences of oscillations for different P(css) (and thus P(t)) by the above-described procedure. This methodology will be used for the study of finger arterial compliance in different physiological and pathological conditions. PMID:25669680
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.
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.
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
2016-01-01
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
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.
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.
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)). PMID:26623495
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. PMID:24504183
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.
Breathing mode vibrations and elastic properties of single-crystal and penta-twinned gold nanorods.
Gan, Yong; Sun, Zheng; Chen, Zhen
2016-08-10
The acoustic vibrations of individual single-crystal and penta-twinned gold nanorods with widths from ∼7 to ∼26 nm are studied using atomic-level simulations and finite element calculations. It is demonstrated that the continuum model in the limit of an infinite rod length could be used to describe the breathing periods of nanorods with an aspect ratio as small as ∼2.5, in combination with bulk material elastic constants. The elastic moduli of gold nanorods are determined via their atomistically simulated extensional periods and the dispersion relation based on long-wavelength approximation. The twinned nanorods become stiffer as the width is reduced, which is in contrast to the size dependence of the modulus in single-crystal nanorods. Further finite element calculations for the breathing periods of nanorods are performed using isotropic elastic constants of bulk gold. We find that the breathing vibrations of the penta-twinned nanorods are more affected by the crystal structure effect than those of single-crystal nanorods, because a smaller range of crystal directions perpendicular to the long axis is involved in the breathing vibrations of twinned nanorods. PMID:27476532
Cimas, A; Maitre, P; Ohanessian, G; Gaigeot, M-P
2009-09-01
The local structure of phosphorylated residues in peptides and proteins may have a decisive role on their functional properties. Recent IRMPD experiments have started to provide spectroscopic signatures of such structural details; however, a proper modeling of these signatures beyond the harmonic approximation, taking into account temperature and entropic effects, is still lacking. In order to bridge this gap, DFT-based Car-Parrinello molecular dynamics simulations have been carried out for the first time on a phosphorylated amino acid, gaseous deprotonated phosphoserine. It is found that all vibrational signatures are successfully reproduced, and new deconvolution techniques enable the assignment of the vibrational spectrum directly from the dynamics results and the comparison of vibrational modes at several temperatures. The lowest energy structure is found to involve a strong hydrogen bond between the deprotonated phosphate and the acid with relatively small free energy barriers to proton transfer; however, we find that proton shuttling between the two sites does not occur frequently. Anharmonicities turn out to be important to reproduce the frequencies and shapes of several experimental bands. Comparison of room temperature and 13 K, effectively harmonic dynamics, allows insight to be obtained into vibrational anharmonicities. In particular, a significant blue-shift and broadening of the C═O stretching frequency from 13 to 300 K can be ascribed to intrinsic anharmonicity rather than to anharmonic coupling to other modes. On the other hand, significant couplings are found for the stretching motions of the hydrogen bonded P-O bond and of the free P-OH bond, mainly with modes within the phosphate group. PMID:26616620
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)
Prabhaharan, M.; Prabakaran, A. R.; Srinivasan, S.; Gunasekaran, S.
2015-03-01
The present work has been carried out a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of cyanuric acid. The FT-IR (100-4000 cm-1) and FT-Raman spectra (400-4000 cm-1) of cyanuric acid were recorded. In DFT methods, Becke's three parameter exchange-functional (B3) combined with gradient-corrected correlation functional of Lee, Yang and Parr (LYP) by implementing the split-valence polarized 6-31G(d,p) and 6-31++G(d,p) basis sets have been considered for the computation of the molecular structure optimization, vibrational frequencies, thermodynamic properties and energies of the optimized structures. The density functional theory (DFT) result complements the experimental findings. The electronic properties, such as HOMO-LUMO energies and molecular electrostatic potential (MESP) are also performed. Mulliken population analysis on atomic charges is also calculated. The first order hyperpolarizability (βtotal) of this molecular system and related properties (β, μ and Δα) are calculated using DFT/B3LYP/6-31G (d,p) and B3LYP/6-311++G(d,p) methods. The thermodynamic functions (heat capacity, entropy and enthalpy) from spectroscopic data by statistical methods were also obtained for the range of temperature 50-1000 K.
Scale dependence of effective media properties
Tidwell, V.C.; VonDoemming, J.D.; Martinez, K.
1992-12-31
For problems where media properties are measured at one scale and applied at another, scaling laws or models must be used in order to define effective properties at the scale of interest. The accuracy of such models will play a critical role in predicting flow and transport through the Yucca Mountain Test Site given the sensitivity of these calculations to the input property fields. Therefore, a research programhas been established to gain a fundamental understanding of how properties scale with the aim of developing and testing models that describe scaling behavior in a quantitative-manner. Scaling of constitutive rock properties is investigated through physical experimentation involving the collection of suites of gas permeability data measured over a range of discrete scales. Also, various physical characteristics of property heterogeneity and the means by which the heterogeneity is measured and described are systematically investigated to evaluate their influence on scaling behavior. This paper summarizes the approach that isbeing taken toward this goal and presents the results of a scoping study that was conducted to evaluate the feasibility of the proposed research.
Vibrational properties of inclusion complexes: the case of indomethacin-cyclodextrin.
Rossi, Barbara; Verrocchio, Paolo; Viliani, Gabriele; Scarduelli, Giorgina; Guella, Graziano; Mancini, Ines
2006-07-28
Vibrational properties of inclusion complexes with cyclodextrins are studied by means of Raman spectroscopy and numerical simulation. In particular, Raman spectra of the nonsteroidal, anti-inflammatory drug indomethacin undergo notable changes in the energy range between 1600 and 1700 cm(-1) when inclusion complexes with cyclodextrins are formed. By using both ab initio quantum chemical calculations and molecular dynamics, we studied how to relate such changes to the geometry of the inclusion process, disentangling single-molecule effects, from changes in the solid state structure or dimerization processes. PMID:16942160
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.
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.
NASA Astrophysics Data System (ADS)
Liu, Lu; Wang, Jiasu
2014-05-01
A bipolar permanent magnetic guideway (PMG) has a unique magnetic field distribution profile which may introduce a better levitation performance and stability to the high- superconducting (HTS) maglev system. The dynamic vibration properties of multiple YBCO bulks arranged into different arrays positioned above a bipolar PMG and free to levitate were investigated. The acceleration and resonance frequencies were experimentally measured, and the stiffness and damping coefficients were evaluated for dynamic stability. Results indicate that the levitation stiffness is closely related to the field-cooling-height and sample positioning. The damping ratio was found to be low and nonlinear for the Halbach bipolar HTS-PMG system.
Electrorheological vibration system
NASA Astrophysics Data System (ADS)
Korobko, Evguenia V.; Shulman, Zinovy P.; Korobko, Yulia O.
2001-07-01
The present paper is devoted to de3velopment and testing of an active vibration system. The system is intended for providing efficient motion of a piston in a hydraulic channel for creation of shocks and periodic vibrations in a low frequency range by means of the ER-valves based on an electrosensitive working me dium, i.e. electrorheological fluids. The latter manifests the electrorheological (ER) effect, i.e. a reversible change in the rheological characteristics of weak-conducting disperse compositions in the presence of constant and alternating electric fields. As a result of the experimental study of the dependence of viscoelastic properties of the ER-fluid on the magnitude and type of an electric field, the optimum dimensions of the vibrator and the its valves characteristics of the optimal electrical signal are determined. For control of an ER- vibrator having several valves we have designed a special type of a high-voltage two-channel impulse generator. Experiments were conducted at the frequencies ranged from 1- 10 Hz. It has been shown, that a peak force made 70% of the static force exercised by the vibrator rod. A phase shift between the input voltage and the load acceleration was less than 45 degree(s)C which allowed servocontrol and use of the vibrator for attendant operations. It was noted that a response of the vibrator to a stepwise signal has a delay only of several milliseconds.
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.
Basis Set Dependence of Vibrational Raman and Raman Optical Activity Intensities.
Cheeseman, James R; Frisch, Michael J
2011-10-11
We present a systematic study of the basis set dependence of the backscattering vibrational Raman intensities and Raman Optical Activity (ROA) intensity differences. The accuracies of computed Raman intensities and ROA intensity differences for a series of commonly used basis sets are reported, relative to large reference basis sets, using the B3LYP density functional. This study attempts to separately quantify the relative accuracies obtained from particular basis set combinations: one for the geometry optimization and force field computation and the other for the computation of Raman and ROA tensors. We demonstrate here that the basis set requirements for the geometry and force fields are not similar to those of the Raman and ROA tensors. The Raman and ROA tensors require basis sets with diffuse functions, while geometry optimizations and force field computations typically do not. Eleven molecules were examined: (S)-methyloxirane, (S)-methylthirane, (R)-epichlorhydrin, (S)-CHFClBr, (1S,5S)-α-pinene, (1S,5S)-β-pinene, (1S,4S)-norborneneone, (M)-σ-[4]-helicene, an enone precursor to a cytotoxic sesquiterpene, the gauche-gauche conformer of the monosaccharide methyl-β-d-glucopyranose, and the dipeptide Ac-(alanine)2-NH2. For the molecules examined here, intensities and intensity differences obtained from Raman and ROA tensors computed using the aug-cc-pVDZ basis set are nearly equivalent to those computed with the larger aug-cc-pVTZ basis set. We find that modifying the aug-cc-pVDZ basis set by removing the set of diffuse d functions on all atoms (while keeping the diffuse s and p sets), denoted as aug(sp)-cc-pVDZ, results in a basis set which is significantly faster without much reduction in the overall accuracy. In addition, the popular rDPS basis set introduced by Zuber and Hug offers a good compromise between accuracy and efficiency. The combination of either the aug(sp)-pVDZ or rDPS basis for the computation of the Raman and ROA tensors with the 6-31G
NASA Astrophysics Data System (ADS)
Ghadiri, Majid; Soltanpour, Mahdi; Yazdi, Ali; Safi, Mohsen
2016-05-01
Free transverse vibration of a size-dependent cracked functionally graded (FG) Timoshenko nanobeam resting on a polymer elastic foundation is investigated in the present study. Also, all of the surface effects: surface density, surface elasticity and residual surface tension are studied. Moreover, satisfying the balance condition between the nanobeam and its surfaces was discussed. According to the power-law distribution, it is supposed that the material properties of the FG nanobeam are varying continuously across the thickness. Considering the small-scale effect, the Eringen's nonlocal theory is used; accounting the effect of polymer elastic foundation, the Winkler model is proposed. For this purpose, the equations of motion of the FG Timoshenko nanobeam and boundary conditions are obtained using Hamilton's principle. To find the analytical solutions for equations of motion of the FG nanobeam, the separation of variables method is employed. Two cases of boundary conditions, i.e., simply supported-simply supported (SS) and clamped-clamped (CC) are investigated in the present work. Numerical results are demonstrating a good agreement between the results of the present study and some available cases in the literature. The emphasis of the present study is on investigating the effect of various parameters such as crack severity, crack position, gradient index, mode number, nonlocal parameter, elastic foundation parameter and nanobeam length. It is clearly revealed that the vibrational behavior of a FG nanobeam is depending significantly on these effects. Also, these numerical results can be serving as benchmarks for future studies of FG nanobeams.
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
First-Principles Investigation of Vibrational Properties of CaTiO3 Crystal
NASA Astrophysics Data System (ADS)
Medeiros, Subenia; Araujo, Maeva
2014-03-01
The structural, electronic, vibrational, and optical properties of perovskite CaTiO3 in the cubic, orthorhombic, and tetragonal phase are calculated in the framework of density functional theory (DFT) with different exchange-correlation potentials by CASTEP package. The calculated band structure shows an indirect band gap of 1.88 eV at the Γ-R points in the Brillouin zone to the cubic structure, a direct band gap of 2.41 eV at the Γ- Γ points to the orthorhombic structure, and an indirect band gap of 2.31 eV at theM - Γ points to the tetragonal phase. I have concluded that the bonding between Ca and TiO2 is mainly ionic and that the TiO2 entities bond covalently. Unlike some perovskites the CaTiO3 does not exhibit a ferroelectric phase transition down to 4.2 K. It is still known that the CaTiO3 has a static dielectric constant that extrapolates to a value greater than 300 at zero temperature, and the dielectric response is dominated by low frequency (ν ~ 90cm-1) polar optical modes in which cation motion opposes oxygen motion. Our calculated lattice parameters, elastic constants, optical properties, and vibrational frequencies are found to be in good agreement with the available theoretical and experimental values. The results for the effective mass in the electron and hole carriers are also presented in this work.
Basak, Tista; Rao, Mala N; Gupta, M K; Chaplot, S L
2012-03-21
Inelastic neutron scattering measurements were carried out to determine the phonon density of states of ZnSe and interpreted with lattice dynamical computations (ab initio as well as a potential model). Calculations are also reported for other II-VI compounds, ZnTe and ZnS. Vibrational (phonon spectra and Grüneisen parameters), and thermal (negative thermal expansion and non-Debye specific heat) properties have been calculated and found to be in good agreement with available experimental data. This model has been further employed to study the pressure-induced solid-solid phase transitions exhibited by these compounds and the results have been compared with experimental data. Total energy calculations for zincblende and SC16 phases of ZnSe were carried out employing the pseudopotential approach under the local density approximation (LDA) as well as the generalized gradient approximation (GGA). The density functional perturbation theory is applied to study the vibrational properties of the zincblende and SC16 phases of ZnSe. An investigation of the pressure dependence of the phonon frequencies shows that the existence of the (experimentally undetected) SC16 phase as a thermodynamically stable high pressure phase is impeded due to dynamical instabilities. A detailed investigation of the polarization of phonons of different energies for the various phases of these compounds indicates that in the case of the zincblende phase the low energy modes are librational, while in the rocksalt phase the low energy modes are bending modes. Further, in ZnTe the low energy bending modes display a larger amplitude of bending than that in ZnSe and ZnS. PMID:22354098
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. PMID:24892542
NASA Astrophysics Data System (ADS)
Singh, Swapnil; Singh, Harshita; Srivastava, Anubha; Tandon, Poonam; Sinha, Kirti; Bharti, Purnima; Kumar, Sudhir; Kumar, Padam; Maurya, Rakesh
2014-11-01
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.
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.
Role of surface vibrational properties on cooperative phenomena in spin-crossover nanomaterials
NASA Astrophysics Data System (ADS)
Mikolasek, Mirko; Félix, Gautier; Molnár, Gábor; Terki, Férial; Nicolazzi, William; Bousseksou, Azzedine
2014-08-01
The influence of surface/interface on the lattice dynamics of spin crossover nanoparticles has been investigated by a spring-ball model solved by Monte Carlo methods. The bond cohesion energy of the model has been extracted from Mössbauer spectroscopy measurements performed on the model compound Ni3[Fe(CN)6]. We show that the coupling between bulk and surface vibrational properties, which drastically affects the mechanical properties of the whole particle below a characteristic size, has a major impact on the phase stability of the particles. In the case of free surfaces, the Debye temperature decreases with the size and the first-order nature of the spin transition disappears. On the other hand, a hardening of the surface bonds leads to increasing particle stiffness with the size reduction. In this case, a persistence of the hysteretic behavior in the spin transition curve is also predicted in good agreement with previous theoretical and experimental results.
Gustafsson, Emil; Hedberg, Jonas; Larsson, Per A; Wågberg, Lars; Johnson, C Magnus
2015-04-21
Adsorption of a single layer of molecules on a surface, or even a reorientation of already present molecules, can significantly affect the surface properties of a material. In this study, vibrational sum frequency spectroscopy (VSFS) has been used to study the change in molecular structure at the solid-air interface following thermal curing of polyelectrolyte multilayers of poly(allylamine hydrochloride) and poly(acrylic acid). Significant changes in the VSF spectra were observed after curing. These changes were accompanied by a distinct increase in the static water contact angle, showing how the properties of the layer-by-layer molecular structure are controlled not just by the polyelectrolyte in the outermost layer but ultimately by the orientation of the chemical constituents in the outermost layers. PMID:25859709
NASA Astrophysics Data System (ADS)
Jacobs, M. H.; van den Berg, A. P.; de Jong, B. H.
2007-12-01
We are currently constructing a thermodynamic database providing phase diagrams, thermophysical and thermochemical properties for materials with a geophysical relevance, applicable in the pressure and temperature regime of the Earth's mantle. The computational technique is based on Kieffer's (1979) approach to model the vibrational density of states of a substance, a key property to derive the Helmholtz energy. The developed thermodynamic framework, which allows the calculation of Vp and Vs sound wave velocities, uses model-input properties related to Raman and infrared spectroscopic data. It puts tighter constraints on thermodynamic properties compared to methods based on polynomial parameterizations of thermal expansivity, heat capacity and isothermal bulk modulus. Jacobs & de Jong (2005, 2007) showed that this framework discriminates, based on internal consistency, between the quality of disparate sets of experimental thermochemical, thermophysical and phase diagram data. The present work focuses on the application of vibrational modeling to the magnesium-olivine-pyroxene system, a system relevant to Earth's mantle. We show how our approach is used to point to inconsistencies in experimental datasets. Pressure calibration problems affecting the derivation of phase diagrams are discussed. The results, presented here, were used in a numerical model of convection in the Earth's mantle to reveal, effects of phase transitions on the degree of layering, mineral distribution and sound wave velocities in the transition zone, around 660 km depth in the Earth. References Kieffer S.W. (1979), Rev. Geophys. Space Physics, 17, 35-59. Jacobs M.H.G. and B.H.W.S. de Jong (2005), Phys. Chem. Minerals, 32, 614-626. Jacobs M.H.G., and de Jong B.H.W.S. (2007), Geochim. Cosmochim. Acta, 71, 3630-3655.
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
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.
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
Zaleśny, Robert; Góra, Robert W; Luis, Josep M; Bartkowiak, Wojciech
2015-09-14
The influence of the spatial confinement on the electronic and vibrational contributions to longitudinal electric-dipole properties of model linear molecules including HCN, HCCH and CO2 is discussed. The effect of confinement is represented by two-dimensional harmonic oscillator potential of cylindrical symmetry, which mimics the key features of various types of trapping environments like, for instance, nanotubes or quantum well wires. Our results indicate that in general both (electronic and vibrational) contributions to (hyper)polarizabilities diminish upon spatial confinement. However, since the electronic term is particularly affected, the relative importance of vibrational contributions is larger for confined species. This effect increases also with the degree of anharmonicity of vibrational motion. PMID:26247540
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.
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. PMID:19926520
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.
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.
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.
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)
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.
Replicas of the Kondo peak due to electron-vibration interaction in molecular transport properties
NASA Astrophysics Data System (ADS)
Roura-Bas, P.; Tosi, L.; Aligia, A. A.
2016-03-01
The low temperature properties of single level molecular quantum dots including both electron-electron and electron-vibration interactions, are theoretically investigated. The calculated differential conductance in the Kondo regime exhibits not only the zero bias anomaly but also side peaks located at bias voltages which coincide with multiples of the energy of vibronic mode V ˜ℏ Ω /e . We obtain that the evolution with temperature of the two main satellite conductance peaks follows the corresponding one of the Kondo peak when ℏ Ω ≫kBTK , TK being the Kondo temperature, in agreement with recent transport measurements in molecular junctions. However, we find that this is no longer valid when ℏ Ω is of the order of a few times kBTK .
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
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 epitaxial Bi4Te3 films as studied by Raman spectroscopy
NASA Astrophysics Data System (ADS)
Xu, Hao; Song, Yuxin; Pan, Wenwu; Chen, Qimiao; Wu, Xiaoyan; Lu, Pengfei; Gong, Qian; Wang, Shumin
2015-08-01
Bi4Te3, as one of the phases of the binary Bi-Te system, shares many similarities with Bi2Te3, which is known as a topological insulator and thermoelectric material. We report the micro-Raman spectroscopy study of 50 nm Bi4Te3 films on Si substrates prepared by molecular beam epitaxy. Raman spectra of Bi4Te3 films completely resolve the six predicted Raman-active phonon modes for the first time. Structural features and Raman tensors of Bi4Te3 films are introduced. According to the wavenumbers and assignments of the six eigenpeaks in the Raman spectra of Bi4Te3 films, it is found that the Raman-active phonon oscillations in Bi4Te3 films exhibit the vibrational properties of those in both Bi and Bi2Te3 films.
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.
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. PMID:21523307
Role of Quantum Vibrations on the Structural, Electronic, and Optical Properties of 9-Methylguanine.
Law, Yu Kay; Hassanali, Ali A
2015-11-01
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. PMID:26444383
NASA Astrophysics Data System (ADS)
Brouard, M.; Mabbs, R.
1993-03-01
A reinvestigation of the vibrationally mediated photodissociation spectrum of the 3rd OH stretching overtone (4 vOH) of jetcooled H 2O 2, first observed by Crim and co-workers, reveals anomalous double resonance spectral intensities compared with those observed via high-resolution absorption spectroscopy. The origin of these intensity perturbations is traced to J' KaKc level dependent variations in the photodissociation cross section, δ 00, out of the intermediate overtone state. The photofragment OH(X, v=0) rotational state distribution generated by photodissociation of H 2O 2 (4 vOH, J' KaKc=2 02) has been determined. Combined with the relative cross-section data, these results imply that delocalization of the overtone state wavefunction into wideamplitude OO stretching regions of the ground state is profoundly influenced by parent molecular rotation, primarily about the a and b axes. The intermediate state with J'=0 is shown to be much more highly localized, and hence more likely to display mode selective behaviour, than its J' >0 counterparts.
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.
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)
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.
Static and vibrational properties of equiatomic Na-based binary alloys
NASA Astrophysics Data System (ADS)
Vora, Aditya M.
2007-09-01
The computations of the static and vibrational properties of four equiatomic Na-based binary alloys viz. Na0.5Li0.5, Na0.5K0.5, Na0.5Rb0.5 and Na0.5Cs0.5, to second order in local model potential is discussed in terms of real-space sum of Born von Karman central force constants. The local field correlation functions due to Hartree (H), Ichimaru Utsumi (IU) and Sarkar et al. (S) are used to investigate the influence of the screening effects on the aforesaid properties. Results for the lattice constants C11, C12, C44, C12 C44, C12/C44 and bulk modulus B obtained using the H-local field correction function have higher values in comparison with the results obtained for the same properties using IU- and S-local field correction functions. The results for the Shear modulus (C‧), deviation from Cauchy's relation, Poisson's ratio σ, Young modulus Y, propagation velocity of elastic waves, phonon dispersion curves and degree of anisotropy A are highly appreciable for the four equiatomic Na-based binary alloys.
Ramírez, Max; Vargas, Jorge; Springborg, Michael
2016-06-23
Through a polymerization process, the monomer 4,4'-methylenediphenyl diisocyanate can participate in glueing, whereby strong covalent bonds between the monomer and the substrates that will be glued have to be formed. In the present work, we use density functional theory (DFT) calculations to study a group of properties that are important for the initial steps of this process and for its experimental characterization. We focus on energetic and structural properties of a single monomer of 4,4'-methylenediphenyl diisocyanate as obtained using different theoretical approaches. We demonstrate that the molecule is chiral and that for each chirality, three different structures, differing in the orientations of the isocyanate groups, can be identified. The molecule is soft against certain geometry transformations and can, accordingly, easily take a structure that is optimal for the formation of covalent bonds with a substrate. Infrared spectroscopy may be used in identifying these covalent bonds, and therefore, these spectra were calculated, and we identify the most relevant vibrations in this context. Finally, changes in the properties when the monomer was modified or when it was allowed to interact with other molecules were studied, too. PMID:27232061
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.
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.
NASA Astrophysics Data System (ADS)
Roy, Santanu; Lessing, Joshua; Meisl, Georg; Ganim, Ziad; Tokmakoff, Andrei; Knoester, Jasper; Jansen, Thomas L. C.
2011-12-01
We present a mixed quantum-classical model for studying the amide I vibrational dynamics (predominantly CO stretching) in peptides and proteins containing proline. There are existing models developed for determining frequencies of and couplings between the secondary amide units. However, these are not applicable to proline because this amino acid has a tertiary amide unit. Therefore, a new parametrization is required for infrared-spectroscopic studies of proteins that contain proline, such as collagen, the most abundant protein in humans and animals. Here, we construct the electrostatic and dihedral maps accounting for solvent and conformation effects on frequency and coupling for the proline unit. We examine the quality and the applicability of these maps by carrying out spectral simulations of a number of peptides with proline in D2O and compare with experimental observations.
NASA Astrophysics Data System (ADS)
Sourki, R.; Hoseini, S. A. H.
2016-04-01
This paper investigates the analysis for free transverse vibration of a cracked microbeam based on the modified couple stress theory within the framework of Euler-Bernoulli beam theory. The governing equation and the related boundary conditions are derived by using Hamilton's principle. The cracked beam is modeled by dividing the beam into two segments connected by a rotational spring located at the cracked section. This model invokes the consideration of the additional strain energy caused by the crack and promotes a discontinuity in the bending slope. In this investigation, the influence of diverse crack position, crack severity, material length scale parameter as well as various Poisson's ratio on natural frequencies is studied. A comparison with the previously published studies is made, in which a good agreement is observed. The results illustrate that the aforementioned parameters are playing a significant role on the dynamic behavior of the microbeam.
The vibrational dependence of dissociative recombination: Cross sections for N2+
NASA Astrophysics Data System (ADS)
Guberman, Steven L.
2013-09-01
Theoretical ab initio calculations are reported of the cross sections for dissociative recombination of the lowest four excited vibrational levels of N_2^ + at electron energies from 0.001 to 1.0 eV. Rydberg vibrational levels contributing to the cross section structures are identified as are dissociative channels contributing more than 10-16 cm2 to the total cross sections. In contrast to the prior study of v = 0 (S. L. Guberman, J. Chem. Phys. 137, 074309 (2012)), which showed 2 3Πu to be the dominant dissociative channel, 43Πu is dominant for v = 1. Both 2 and 43Πu are major routes for dissociative recombination from v = 2-4. Other routes including 23 Σ _u^{+ }, 33Πu, 21Πu, 23Πg, 21 Σ _g^ +, 11Δg, and b^' 1} Σ _u^{+ } are significant in narrow energy ranges. The results show that minor dissociative routes, included here for N_2^ +, must be included in theoretical studies of other molecular ions (including the simplest ions H_2^ + and H_3^ +) if cross section agreement is to be found with future high resolution dissociative recombination experiments. The calculated predissociation lifetimes of the Rydberg resonances are used in a detailed comparison to two prior storage ring experiments in order to determine if the prior assumption of isotropic atomic angular distributions at "zero" electron energy is justified. The prior experimental assumption of comparable cross sections for v = 0-3 is shown to be the case at "zero" but not at nonzero electron energies. Circumstances are identified in which indirect recombination may be visualized as a firefly effect.
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.
Angle dependent phonon spectra and thermal properties of misoriented bilayer graphene
NASA Astrophysics Data System (ADS)
Neupane, Mahesh; Ramnani, Pankaj; Ge, Supeng; Mulchandani, Ashok; Lake, Roger
2015-03-01
The Raman spectra of misoriented bilayer graphene (MBG) show angle dependent signatures of the misorientation angle (θ) in the low frequency breathing modes. We investigate these low frequency modes using molecular dynamics including temperature dependent phonon anharmonicity. The calculated vibrational and thermal properties are compared against our experimental data. Our theoretical investigations reveal that the layer breathing mode (LBM) frequencies at 100 +/- 10 cm-1 for angles 6° <= θ <= 30° are consistent with the observed frequencies of ZO modes in the Raman spectrum. For the smaller θ (or larger L), the reduced BZ leads to the zone-folding of the phonon spectrum at the zone center, and leads to broadened optical phonons width in the vibrational density of states. Finally, increasing θ in the MBG leads to a reduction in the lattice specific heat capacity. This work is supported in part by the National Science Foundation (NSF) Grant No: 1307671, and FAME, one of six centers of STARnet, a SRC program sponsored by MARCO and DARPA, and a U.S. Dept. of Education GAANN Fellowship.
NASA Astrophysics Data System (ADS)
Mogulkoc, Y.; Ciftci, Y. O.; Kabak, M.; Colakoglu, K.
2014-07-01
The structural, elastic, thermodynamic, electronic and vibrational properties of CsCl-type TbMg have been studied by performing ab initio calculations based on density functional theory using the Vienna Ab initio Simulation Package (VASP). The exchange correlation potential within the generalized-gradient approximation (GGA) of projector augmented wave (PAW) method is used. The calculated structural parameters, such as the lattice constant, bulk modulus, its pressure derivative, formation energy and second-order elastic constants are presented in this paper. The obtained results are compared with related experimental and theoretical studies. The electronic band calculations, total density of states (DOS), partial DOS and charge density are also presented. Formation enthalpy and Cauchy pressure are determined. In order to obtain more information the elastic properties such as Zener anisotropy factor, Poisson’s ratio, Young modulus, isotropic shear modulus, Debye temperature and melting point have been carried out. The elastic constants are calculated in zero and different pressure ranges (0-50 GPa) with bulk modulus. We have performed the thermodynamic properties of TbMg by using quasi-harmonic Debye model. The temperature and pressure variation of the volume, bulk modulus, and thermal expansion coefficient have been predicted over a pressure range of 0-25 GPa for of TbMg. Pressure dependence of the anisotropy factors, Young’s modulus, Poisson’s ratios, bulk modulus and axis compressibility of TbMg are presented along different directions and planes. Finally, the phonon dispersion curves are presented for TbMg.
NASA Astrophysics Data System (ADS)
Fischer, A.; Scheidt, E.-W.; Scherer, W.; Benson, D. E.; Wu, Y.; Eklöf, D.; Häussermann, U.
2015-06-01
The intermetallic compound ZnSb is an interesting thermoelectric material largely due to its low lattice thermal conductivity. The origin of the low thermal conductivity has so far been speculative. Using multitemperature single crystal x-ray diffraction (9-400 K) and powder x-ray diffraction (300-725 K) measurements, we characterized the volume expansion and the evolution of structural properties with temperature and identified an increasingly anharmonic behavior of the Zn atoms. From a combination of Raman spectroscopy and first principles calculations of phonons, we consolidate the presence of low-energy optic modes with wave numbers below 60 cm-1 . Heat capacity measurements between 2 and 400 K can be well described by a Debye-Einstein model containing one Debye and two Einstein contributions with temperatures ΘD=195 K , ΘE 1=78 K , and ΘE 2=277 K as well as a significant contribution due to anharmonicity above 150 K. The presence of a multitude of weakly dispersed low-energy optical modes (which couple with the acoustic, heat carrying phonons) combined with anharmonic thermal behavior provides an effective mechanism for low lattice thermal conductivity. The peculiar vibrational properties of ZnSb are attributed to its chemical bonding properties, which are characterized by multicenter bonded structural entities. We argue that the proposed mechanism to explain the low lattice thermal conductivity of ZnSb might also control the thermoelectric properties of other electron poor semiconductors, such as Zn4Sb3 , CdSb, Cd4Sb3 , Cd13 -xInyZn10 , and Zn5Sb4In2 -δ .
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.
Theoretical study of the structural, vibrational and dielectric properties of PbSnTe alloys
NASA Astrophysics Data System (ADS)
Leite Alves, Horacio W.; Neto, Antonio R. R.; Petersen, John E.; Borges, Pablo D.; Scolfaro, Luisa M. R.
2015-03-01
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 structural, 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 the Virtual Crystal Approximation. Our results show that their structural properties do not obey the Vegard rule. However, we have detected that the anharmonic LA-TO coupling still exists and the obtained values for the dielectric constant show higher values than that obtained for PbTe.
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.
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. PMID:27465290
Yin, W.; Qin, Ying; Fowler, W. B.; Stavola, M.; Boatner, Lynn A.
2016-07-28
The introduction of a large concentration of H into VO2 is known to suppress the insulating phase of the metal-insulator transition that occurs upon cooling below 340 K. We have used infrared spectroscopy and complementary theory to study the properties of interstitial H and D in VO2 in the dilute limit to determine the vibrational frequencies, thermal stabilities, and equilibrium positions of isolated interstitial H and D centers. The vibrational lines of several OH and OD centers were observed to have thermal stabilities similar to that of the hydrogen that suppresses the insulating phase. Theory associates two of the fourmore » possible OH configurations for Hi in the insulating VO2 monoclinic phase with OH lines seen by experiment. Furthermore, theory predicts the energies and vibrational frequencies for configurations with Hi trapped near a substitutional impurity and suggests such defects as candidates for additional OH centers that have been observed.« less
Ab initio study of the structural, vibrational and thermal properties of Ge2Sb2Te5
NASA Astrophysics Data System (ADS)
Odhiambo, Henry; Othieno, Herick
2015-05-01
The structural, vibrational and thermal properties of hexagonal as well as cubic Ge2Sb2Te5 (GST) have been calculated from first principles. The relative stability of the possible stacking sequences of hexagonal GST has been confirmed to depend on the choice for the exchange-correlation (XC) energy functional. It is apparent that without the inclusion of the Te 4d orbitals in the valence states, the lattice parameters can be underestimated by as much as 3.9% compared to experiment and all-electron calculations. From phonon dispersion curves, it has been confirmed that the hexagonal phase is, indeed, stable whereas the cubic phase is metastable. In particular, calculations based on the quasi-harmonic approximation (QHA) reveal an extra heat capacity beyond the Dulong-Petit limit at high temperatures for both hexagonal and cubic GST. Moreover, cubic GST exhibits a residual entropy at 0 K, in agreement with experimental studies which attribute this phenomenon to substitutional disorder on the Sb/Ge/v sublattice.
NASA Astrophysics Data System (ADS)
Jacobs, Michel H. G.; Schmid-Fetzer, Rainer
2010-12-01
We use a lattice vibrational technique to derive thermophysical and thermochemical properties of the pure elements aluminum and iron in pressure-temperature space. This semi-empirical technique is based on either the Mie-Grüneisen-Debye (MGD) approach or an extension of Kieffer's model to incorporate details of the phonon spectrum. It includes treatment of intrinsic anharmonicity, electronic effects based on the free electron gas model, and magnetic effects based on the Calphad approach. We show that Keane's equation of state for the static lattice is better suitable to represent thermodynamic data for aluminum from 1 bar to pressures in the multi-megabar region relative to Vinet's universal and the Birch-Murnaghan equation of state. It appears that the MGD and Mie-Grüneisen-Kieffer approach produce similar results, but that the last one better represents heat capacity below room temperature. For iron we show that the high temperature behavior of thermal expansivity can be explained within the Calphad approach by a pressure-dependent Curie temperature with a slope between -1 and 0 K/GPa.
NASA Astrophysics Data System (ADS)
Elleuch, Nabil; Amamou, Walid; Ben Ahmed, Ali; Abid, Younes; Feki, Habib
2014-07-01
Single crystals of L-asparaginium picrate (LASP) were grown by slow evaporation technique at room temperature and were the subject of an X-ray powder diffraction study to confirm the crystalline nature of the synthesized compound. FT-IR and Raman spectra were recorded and analyzed with the aid of the density functional theory (DFT) calculations in order to make a suitable assignment of the observed bands. The optimum molecular geometry, normal mode wavenumbers, infrared and Raman intensities and the first hyperpolarizability were investigated with the help of B3LYP method using 6-31G(d) basis set. The theoretical FT-IR and Raman spectra of LASP were simulated and compared with the experimental data. A good agreement was shown and a reliable vibrational assignment was made. Natural bond orbital (NBO) analysis was carried out to demonstrate the various inter and intramolecular interactions that are responsible for the stabilization of the title compound leading to high NLO activity. A study on the electronic properties was performed by time-dependent DFT (TD-DFT) approach. The lowering in the HOMO and LUMO energy gap explains the eventual charge transfer interactions that take place within the molecules.
Electronic and vibrational properties of the Na16Rb8Si136 and K16Rb8Si136 clathrates
NASA Astrophysics Data System (ADS)
Biswas, Koushik; Myles, Charles W.
2006-10-01
We have studied the electronic and vibrational properties of the Na16Rb8Si136 and K16Rb8Si136 clathrate compounds using first principles calculations. In qualitative agreement with the rigid-band model, the electronic band structures display no major modifications due to the inclusion of the alkali metal guests. The guest atom valence electrons occupy the Si136 conduction band states, resulting in a shift of the Fermi level into the conduction band of the ``parent'' Si136 framework. Unlike pristine Si136, the electronic density of states of the filled clathrates show two sharply peaked structures and a dip near the Fermi level. This feature may help to qualitatively explain the temperature-dependent Knight shift observed for the NMR active nuclei in Na16Rb8Si136. The phonon dispersion curves for the filled clathrates reveal low frequency, localized ``rattling'' modes for the Na (or K) and Rb guest atoms. These flat rattler modes compress the highly dispersive host acoustic mode band width. As a consequence, the rattler modes may efficiently scatter the heat-carrying host acoustic phonons, potentially suppressing the lattice thermal conductivity. S. Latturner, B. B. Iversen, J. Sepa, V. Srdanov, and G. Stucky, Phys. Rev B 63, 125403 (2001).
Electronic and vibrational properties of the Na16Rb8Si136 and K16Rb8Si136 clathrates
NASA Astrophysics Data System (ADS)
Biswas, Koushik; Myles, Charles W.
2006-10-01
We have studied the electronic and vibrational properties of the Na16Rb8Si136 and K16Rb8Si136 clathrate compounds using first principles calculations. In qualitative agreement with the rigid-band model, the electronic band structures display no major modifications due to the inclusion of the alkali metal guests. The guest atom valence electrons occupy the Si136 conduction band states, resulting in a shift of the Fermi level into the conduction band of the ``parent'' Si136 framework. Unlike pristine Si136, the electronic density of states of the filled clathrates show two sharply peaked structures and a dip near the Fermi level. This feature may help to qualitatively explain the temperature-dependent Knight shift observed for the NMR active nuclei in Na16Rb8Si136. S. Latturner, B. B. Iversen, J. Sepa, V. Srdanov, and G. Stucky, Phys. Rev B 63, 125403 (2001). The phonon dispersion curves for the filled clathrates reveal low frequency, localized ``rattling'' modes for the Na (or K) and Rb guest atoms. These flat rattler modes compress the highly dispersive host acoustic mode band width. As a consequence, the rattler modes may efficiently scatter the heat-carrying host acoustic phonons, potentially suppressing the lattice thermal conductivity.
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.
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
NASA Astrophysics Data System (ADS)
Suresh, S.; Gunasekaran, S.; Srinivasan, S.
The solid phase FT-IR and FT-Raman spectra of 2-[2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetyl] oxyacetic acid (Aceclofenac) have been recorded in the region 4000-400 and 4000-100 cm-1 respectively. The optimized molecular geometry and fundamental vibrational frequencies are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method and a comparative study between Hartree Fork (HF) method 6-311++G(d,p) level basis set. The calculated harmonic vibrational frequencies were scaled and have been compared with experimental by obtained FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated potential energy distribution (PED). The time dependent DFT method employed to study its absorption energy and oscillator strength. The linear polarizability (α) and the first order hyper polarizability (β) values of the investigated molecule have been computed. The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MESP) were also performed. Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis.
Kanai, Yuki; Nishimura, Ryu; Nishiyama, Kotaro; Shibata, Tomokazu; Yanagisawa, Sachiko; Ogura, Takashi; Matsuo, Takashi; Hirota, Shun; Neya, Saburo; Suzuki, Akihiro; Yamamoto, Yasuhiko
2016-02-15
We analyzed the oxygen (O2) and carbon monoxide (CO) binding properties, autoxidation reaction rate, and FeO2 and FeCO vibrational frequencies of the H64Q mutant of sperm whale myoglobin (Mb) reconstituted with chemically modified heme cofactors possessing a variety of heme Fe electron densities (ρFe), and the results were compared with those for the previously studied native [Shibata, T. et al. J. Am. Chem. Soc. 2010 , 132 , 6091 - 6098 ], and H64L [Nishimura, R. et al. Inorg. Chem. 2014 , 53 , 1091 - 1099 ], and L29F [Nishimura, R. et al. Inorg. Chem. 2014 , 53 , 9156 - 9165 ] mutants in order to elucidate the effect of changes in the heme electronic structure and distal polar interaction contributing to stabilization of the Fe-bound ligand on the functional and vibrational properties of the protein. The study revealed that, as in the cases of the previously studied native protein [Shibata, T. et al. Inorg. Chem. 2012 , 51 , 11955 - 11960 ], the O2 affinity and autoxidation reaction rate of the H64Q mutant decreased with a decrease in ρFe, as expected from the effect of a change in ρFe on the resonance between the Fe(2+)-O2 bond and Fe(3+)-O2(-)-like species in the O2 form, while the CO affinity of the protein is independent of a change in ρFe. We also found that the well-known inverse correlation between the frequencies of Fe-bound CO (νCO) and Fe-C (νFeC) stretching [Li, X.-Y.; Spiro, T. G. J. Am. Chem. Soc. 1988 , 110 , 6024 - 6033 ] is affected differently by changes in ρFe and the distal polar interaction, indicating that the effects of the two electronic perturbations due to the chemical modification of a heme cofactor and the replacement of nearby amino acid residues on the resonance between the two alternative canonical forms of the FeCO fragment in the protein are slightly different from each other. These findings provide a new insight for deeper understanding of the functional regulation of the protein. PMID:26814981
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.
NASA Astrophysics Data System (ADS)
Souadkia, M.; Bennecer, B.; Kalarasse, F.
2013-11-01
We present first-principles calculations of the structural, elastic, vibrational and thermodynamic properties of SnSi, SnGe, SnC and GeC. We employ the density-functional perturbation theory (DFPT) within the local density approximation in conjunction with the quasi-harmonic approximation. The calculated lattice parameters, which are obtained by minimizing the total energy, are in the range of those reported in the literature for the binary compounds and in good agreement with the measured ones for the elemental components. Our results for the elastic properties show that c44 softens as pressure increases for SnSi and SnGe. The phonon spectra, the density of states and the Born effective charge at zero pressure are calculated and the phonon frequencies are positive. A pressure induced soft transverse acoustic phonon mode is identified at the zone boundary X point of the Brillouin zone at pressure of 12.95 and 12.45 GPa for SnSi and SnGe respectively. The linear expansion coefficient for the elemental components is calculated and compared to experiment. The temperature and pressure dependence of the thermal expansion, the overall Grüneisen parameter, the bulk modulus and the heat capacity is predicted. The thermal expansion coefficient decreases with increasing pressure and does not show any negative behavior for GeC and this is due to the positive transverse acoustic mode Grüneisen parameters. Our results for SnxGe alloys using the supercell method indicate that the variation of the Grüneisen parameter and the thermal expansion with concentration has the same trend and the bulk modulus softens.
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.
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
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+.
NASA Astrophysics Data System (ADS)
Ranchal, R.; Aroca, C.; Maicas, M.; López, E.
2007-09-01
The magnetic and electrical properties of Permalloy/gadolinium/Permalloy (Py/Gd/Py) trilayers have been studied as a function of temperature by using vibrating sample magnetometer and transport measurements with current in plane configuration. The observed dependence of the magnetic moment with temperature can be explained by a paramagnetic contribution. Electrical measurements show that this contribution is originated by the formation of Gd1-xNix alloys at the Py/Gd interfaces because of the Ni diffusion. Despite the Ni diffusion, we find no evidence of amorphization from either the Py layer or the Py/Gd interfaces. We also obtain the Curie temperature of the Gd1-xNix alloys by the position of inflexion points in the resistance versus temperature curve.
Size-dependent characterization of embedded Ge nanocrystals: Structural and thermal properties
NASA Astrophysics Data System (ADS)
Araujo, L. L.; Giulian, R.; Sprouster, D. J.; Schnohr, C. S.; Llewellyn, D. J.; Kluth, P.; Cookson, D. J.; Foran, G. J.; Ridgway, M. C.
2008-09-01
A combination of conventional and synchrotron-based techniques has been used to characterize the size-dependent structural and thermal properties of Ge nanocrystals (NCs) embedded in a silica (a-SiO2) matrix. Ge NC size distributions with four different diameters ranging from 4.0 to 9.0 nm were produced by ion implantation and thermal annealing as characterized with small-angle x-ray scattering and transmission electron microscopy. The NCs were well represented by the superposition of bulklike crystalline and amorphous environments, suggesting the formation of an amorphous layer separating the crystalline NC core and the a-SiO2 matrix. The amorphous fraction was quantified with x-ray-absorption near-edge spectroscopy and increased as the NC diameter decreased, consistent with the increase in surface-to-volume ratio. The structural parameters of the first three nearest-neighbor shells were determined with extended x-ray-absorption fine-structure (EXAFS) spectroscopy and evolved linearly with inverse NC diameter. Specifically, increases in total disorder, interatomic distance, and the asymmetry in the distribution of distances were observed as the NC size decreased, demonstrating that finite-size effects govern the structural properties of embedded Ge NCs. Temperature-dependent EXAFS measurements in the range of 15-300 K were employed to probe the mean vibrational frequency and the variation of the interatomic distance distribution (mean value, variance, and asymmetry) with temperature for all NC distributions. A clear trend of increased stiffness (higher vibrational frequency) and decreased thermal expansion with decreasing NC size was evident, confirming the close relationship between the variation of structural and thermal/vibrational properties with size for embedded Ge NCs. The increase in surface-to-volume ratio and the presence of an amorphous Ge layer separating the matrix and crystalline NC core are identified as the main factors responsible for the observed
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.
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.
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.