Assignment of terahertz vibrational modes of L-glutamine using density functional theory within generalized-gradient approximation

The crystal structure of L-glutamine is stabilized by a three-dimensional network of intermolecular hydrogen bonds.We utilize plane-wave density functional theory lattice-dynamics calculations within the generalized-gradient approximation（GGA）, Perdew–Burke–Ernzerhof（PBE）, PBE for solids（PBEsol）, PBE with Wu–Cohen exchange（WC）, and dispersion-corrected PBE, to investigate the effect of these intermolecular contacts on the absorption spectra of glutamine in the terahertz frequency range. Among these calculations, the solid-state simulated results obtained using the WC method exhibit a good agreement with the measured absorption spectra, and the absorption features are assigned with the help of WC. This indicates that the vibrational modes of glutamine were related to the combination of intramolecular and intermolecular motions, the intramolecular modes were dominated by rocking or torsion involving functional groups; the intermolecular modes mainly result from the translational motions of individual molecules, and the rocking of the hydrogenbonded functional groups.

Analysis of Low-Frequency Vibrational Modes and Particle Rearrangements in Marginally Jammed Amorphous Solid under Quasi-Static Shear

We present the numerical simulation results of a model granular assembly formed by spherical particles with tIertzian interaction subjected to a simple shear in the athermal quasi-static limit. The stress-strain curve is shown to separate into smooth, elastic branches followed by a subsequent plastic event. Mode analysis shows that the lowest-frequency vibrational mode is more localized, and eigenvalues and participation ratios of low- frequency modes exhibit similar power-law behavior as the system approaches plastic instability, indicating that the nature of plastic events in the granular system is also a saddle node bifurcation. The analysis of projection and spatial structure shows that over 75% contributions to the non-affine displacement field at a plastic instability come from the lowest-frequency mode, and the lowest-frequency mode is strongly spatially correlated with local plastic rearrangements, inferring that the lowest-frequency mode could be used as a predictor for future plastic rearrangements in the disordered system jammed marginally.

Low-frequency vibrational modes of glutamine

High-resolution terahertz absorption and Raman spectra of glutamine in the frequency region 0.2 THz-2.8 THz are obtained by using THz time domain spectroscopy and low-frequency Raman spectroscopy. Based on the experimental and the computational results, the vibration modes corresponding to the terahertz absorption and Raman scatting peaks are assigned and further verified by the theoretical calculations. Spectral investigation of the periodic structure of glutamine based on the sophisticated hybrid density functional B3LYP indicates that the vibrational modes come mainly from the inter-molecular hydrogen bond in this frequency region.

Quantum computation and simulation with vibrational modes of trapped ions

Vibrational degrees of freedom in trapped-ion systems have recently been gaining attention as a quantum resource,beyond the role as a mediator for entangling quantum operations on internal degrees of freedom,because of the large available Hilbert space.The vibrational modes can be represented as quantum harmonic oscillators and thus offer a Hilbert space with infinite dimensions.Here we review recent theoretical and experimental progress in the coherent manipulation of the vibrational modes,including bosonic encoding schemes in quantum information,reliable and efficient measurement techniques,and quantum operations that allow various quantum simulations and quantum computation algorithms.We describe experiments using the vibrational modes,including the preparation of non-classical states,molecular vibronic sampling,and applications in quantum thermodynamics.We finally discuss the potential prospects and challenges of trapped-ion vibrational-mode quantum information processing.

Sideband Absorption and its Effects on Temperature Dependence of Local Vibrational Mode Main Absorption Band for Carbon Acceptor in Gallium Arsenide

The local vibrational mode (LVM) optical absorption band of carbon acceptor was investigated carefully. Because of the appearance of a sideband on the low energy side of the LVM main absorption band, it is found that the measured value of the integrated area for the main absorption band is sensitive to the choice of integration baseline wavenumber range (BWR). This is the main cause that the experimental results from different investigators show a wide spread for the temperature dependence of the integrated area. The origin of the sideband is also discussed.

Softening of C-H Symmetric Stretching Vibrational Modes for CH2 and CH3 Radicals Adsorbed on Cun （n=1-6） Clusters

The properties of C-H vibration softening for CH2 and CHa radicals absorbed on Cun（n=1-6） clusters have been investigated, using the density functional theory with hybrid functional. The results indicate that the absorption of CH2 on Cu clusters is stronger than the case of CH3. The vibrational frequencies of C-H bonding agree with the experimental results obtained for CH2 and CH3 absorbed on Cu（111）. With the increase of cluster size, the softening （Einstein shift） of C-H vibrational modes become stronger.

Vibrational Mode in Two-Dimensional Dust Monolayer with Finite Size Dust Grains

Vibrational mode in a two-dimensional dust monolayer is investigated by considering the finite size of dust grains. Each dust grain is assumed to be a negative point charge and a dipole moment due to the inhomogeneous charge distribution on its surface. The dispersion relation of the vibrational mode is derived. Both the self-excited and externally excited cases are discussed. It is shown that the mode is sensitive to the direction of the dipole moment.

Effect of Vibrational Modes on Sand Pressure and Pattern Deformation in the EPC Process

During the EPC (expendable pattern casting) process, one of the essential requirements is to prevent pattern distortion duringsand filling and compaction. A new method which vibrates the system in a two-dimensional circular mode has been appliedto the EPC process. The molding properties of unbonded sand obtained by this new vibration mode are investigated andcompared with those in the one-dimensional vertical mode. For adequate compaction of sand. the circular vibration mode ismore effective than the vertical mode. Sand became more fluidized by the circular vibration and the particle pressure coefficientwas close to unity The particle pressure coefficient, which is defined as the ratio of horizontal to vertical sand pressure, isresponsible for the effectiveness of sand filling.

Highly efficient transient stimulated Raman scattering on secondary vibrational mode of BaWO_(4) crystal due to its constructive interference with self-phase modulation

An exceptionally high stimulated Raman scattering[SRS]conversion efficiency to the first Stokes component associated with the secondary[low-frequency and low intensity]vibrational mode v2[~330 cm^[-1]]was observed in a BaWO4 crystal in a highly transient regime of interaction.The effect takes place in the range of pump pulse energy from~0.1 to~0.5μJ with maximum energy conversion efficiency up to 35%at 0.2μJ.The nature of the observed effects is explained by interference of SRS and self-phase modulation,where the latter is related to a noninstantaneous orientational Kerr nonlinearity in the BaWO4 crystal.

Coupling of quasi-localized and phonon modes in glasses at low frequency

Boson peak of glasses,a THz vibrational excess compared to Debye squared-frequency law,remains mysterious in condensed-matter physics and material science.It appears in many different kinds of glassy matters and is also argued to exist in damped crystals.A consensus is that boson peak originates from the coupling of the(quasi)-localized non-phonon modes and the plane-wave-like phonon modes,but the coupling behavior is still not fully understood.In this paper,by modulating the content of localized modes and the frequencies of phonon modes,the coupling is clearly reflected in the localization and anharmonicity of low-frequency vibrational modes.The coupling enhances with increasing cooling rate and sample size.For finite sample size,phonon modes do not fully intrude into the low frequency to form a dense spectrum and they are not sufficiently coupled to the localized modes,thus there is no Debye level and boson peak is ill-defined.This suggestion remains valid in the presence of thermal motions induced by temperature,even though the anharmonicity comes into play.Our results point to the coupling of quasi-localized and phonon modes and its relation to the boson peak.

Fault Identification for Shear-Type Structures Using Low-Frequency Vibration Modes

Shear-type structures are common structural forms in industrial and civil buildings,such as concrete and steel frame structures.Fault diagnosis of shear-type structures is an important topic to ensure the normal use of structures.The main drawback of existing damage assessment methods is that they require accurate structural finite element models for damage assessment.However,for many shear-type structures,it is difficult to obtain accurate FEM.In order to avoid finite elementmodeling,amodel-freemethod for diagnosing shear structure defects is developed in this paper.This method only needs to measure a few low-order vibration modes of the structure.The proposed defect diagnosis method is divided into two stages.In the first stage,the location of defects in the structure is determined based on the difference between the virtual displacements derived from the dynamic flexibility matrices before and after damage.In the second stage,damage severity is evaluated based on an improved frequency sensitivity equation.Themain innovations of this method lie in two aspects.The first innovation is the development of a virtual displacement difference method for determining the location of damage in the shear structure.The second is to improve the existing frequency sensitivity equation to calculate the damage degree without constructing the finite elementmodel.Thismethod has been verified on a numerical example of a 22-story shear frame structure and an experimental example of a three-story steel shear structure.Based on numerical analysis and experimental data validation,it is shown that this method only needs to use the low-order modes of structural vibration to diagnose the defect location and damage degree,and does not require finite element modeling.The proposed method should be a very simple and practical defect diagnosis technique in engineering practice.

Reaction Mechanism Investigation Using Vibrational Mode Analysis for the Multichannel Reaction of CH_3O+CO

On the basis of the computed results got by the Gaussian 94 package at B3LYP/6 311++G** level, the reaction mechanism of CH 3O radical with CO has been investigated thoroughly via the vibrational model analysis. And the relationships among the reactants, eight transition states, four intermediates and various products involved this multichannel reaction are elucidated. The vibrational mode analysis shows that the reaction mechanism is reliable.

Lattice vibrational modes and phonon thermal conductivity of singlelayer GaGeTe

Exploring the vibrational properties of experimental or theoretical finding of new phase twodimensional(2D)materials is one key to expand their promising application.The GaGeTe monolayer with high carrier mobility,tunable band structure,and low cleavage energy attracts rapidly growing interests in electronics.However,their vibrational modes and phonon properties are not explored.Based on first-principles calculations within the framework of density functional perturbation theory,we systematically study the lattice vibrational modes as well as phonon thermal conductivity of single-layer GaGeTe,which could be exfoliated from the experimentally synthesized GaGeTe crystal.We find that the frequencies and intensities of A1g and Eg Raman modes,contributing to the main peaks in Raman spectra of monolayer GaGeTe,show distinct responses to different external strains.The calculated lattice thermal conductivity of GaGeTe is about 58 Wm-1 K1,which is comparable to that of MoS2(around 52 Wm1K1)and two orders of magnitude lower than that of graphene(2000 Wm1K1)at room temperature.This is mainly due to the partial couple for acoustic branches and low frequency optic phonon branches,moderate group velocity,strong anharmonic ZA phonon branch.Moreover,atom substitution at tellurium could be as an effective strategy to further decrease lattice thermal conductivity.Our findings fill in the gap about the thermal transport properties of GaGeTe monolayer and trigger for further experimental verification of the predicted properties.

Vibrational Normal Modes of an Equilateral Triangular Mechanical Molecule

Three point-like massive particles/atoms are connected with three springs forming an equilateral triangle replicating a prototype triatomic molecule. The triangle is inscribed within a stationary frame via three additional springs confining the vibrations of the molecule to a 2D space. It is the objective of this research flavored investigation to seek the normal vibrational modes for this three-body six-spring structure. The entire analysis including symbolic, numeric, and graphics is carried out by adapting a suitable Computer Algebra System (CAS), Mathematica. For a comprehensive understanding, the frequency of the normal mode is used for a visual animation;an actual mechanical replica of the “molecule” for the scenario on hand is fabricated.

Low-frequency hybridized excess vibrations of two-dimensional glasses

One hallmark of glasses is the existence of excess vibrational modes at low frequenciesωbeyond Debye’s prediction.Numerous studies suggest that understanding low-frequency excess vibrations could help gain insight into the anomalous mechanical and thermodynamic properties of glasses.However,there is still intensive debate as to the frequency dependence of the population of low-frequency excess vibrations.In particular,excess modes could hybridize with phonon-like modes and the density of hybridized excess modes has been reported to follow D_(exc)(ω)~ω^(2)in 2D glasses with an inverse power law potential.Yet,the universality of the quadratic scaling remains unknown,since recent work suggested that interaction potentials could influence the scaling of the vibrational spectrum.Here,we extend the universality of the quadratic scaling for hybridized excess modes in 2D to glasses with potentials ranging from the purely repulsive soft-core interaction to the hard-core one with both repulsion and attraction as well as to glasses with significant differences in density or interparticle repulsion.Moreover,we observe that the number of hybridized excess modes exhibits a decrease in glasses with higher density or steeper interparticle repulsion,which is accompanied by a suppression of the strength of the sound attenuation.Our results indicate that the density bears some resemblance to the repulsive steepness of the interaction in influencing low-frequency properties.

Analysis of vibrational spectra of nano-bio molecules: Application to metalloporphrins

In this paper, we have applied the Lie algebraic model to nano-bio molecules to determine the vibrational spectra of different stretching and bending vibrational modes. The determined vibrational energy levels by the Lie algebraic model are compared with the experimental data. The results from the theoretical mode[ are consistent with the experimental data. The vibrational energy levels are clustering in the excited states.

Theoretical Study on Direction of Vibrational Transition Dipole Moment of XH Stretching Vibration in HXD

Experimental vibrational spectra of heavy light XH stretching vibrations of simple molecules have been analyzed using the local mode model.In addition,the bond dipole approach,which assumes that the transition dipole moment(TDM)of the XH stretching mode is aligned along the XH bond,has helped analyze experimental spectra.We performed theoretical calculations of the XH stretching vibrations of HOD,HND^−,HCD,HSD,HPD^−,and HSiD using local mode model and multi-dimensional normal modes.We found that consistent with previous notions,a localized 1D picture to treat the XH stretching vibration is valid even for analyzing the TDM tilt angle.In addition,while the TDM of the OH stretching fundamental transition tilted away from the OH bond in the direction away from the OD bond,that for the XH stretching fundamental of HSD,HND^−,HPD^−,HCD,and HSiD tilted away from the OH bond but toward the OD bond.This shows that bond dipole approximation may not be a good approximation for the present systems and that the heavy atom X can affect the transition dipole moment direction.The variation of the dipole moment was analyzed using the atoms-in-molecule method.

Generation of Superpositions of Two-Mode Coherent States for the Motion of Two Trapped Ions

We propose a method for the generation of superpositions of two-mode coherent states for the center-of-mass and relative vibrational modes of two trapped ions. In the scheme the ions are driven by a single travelling-wave laser field tuned to the carrier. Then a measurement of the internal states collapses the vibrational modes to the entangled coherent state.

Generation of Vibrational Entangled Coherent States of Two Trapped Ions

We propose a scheme for the generation of entangled coherent states for the center-of-mass and relative vibrational modes of two trapped ions. In the scheme the ions are simultaneously illuminated by a single standing-wave laser tuned to the carrier. The scheme allows the production of an entangled coherent states with a considerably high speed as long as a laser field of sufficiently high intensity is available.

Investigation of Microstructure, Natural Frequencies and Vibration Modes of Dragonfly Wing

In the present work, a thorough investigation on the microstructural and morphological aspects of dragonfly wings was carried out using scanning electron microscope. Then, based on this study and the previous reports, a precise three-dimensional numerical model was developed and natural frequencies and vibration modes of dragonfly forewing were determined by finite element method. The results shown that dragonfly wings are made of a series of adaptive materials, which form a very complex composite structure. This bio-composite fabrication has some unique features and potential benefits. Furthermore, the numerical results show that the first natural frequency of dragonfly wings is about 168 Hz and bending is the predominant deformation mode in this stage. The accuracy of the present analysis is verified by comparison of calculated results with experimental data. This paper may be helpful for micro aerial vehicle design concerning dynamic response.