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.

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.

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.

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.

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.

Three-dimensional Modeling for Predicting the Vibration Modes of Twin Ball Screw Driving Table

As a redundant drive mechanism, twin ball screw feed system has the advantage of high stiffness and little yaw vibration in the feeding process, while leads to increased difficulty with vibration characteristics analysis and structure optimization. Only low-dimensional structure and dynamics parameters are considered in the existing research, the complete and effective model for predicting the table＇s vibrations is lacked. A three-dimensional（3D） mechanical model of twin ball screw driving table is proposed. In order to predict the vibration modes of the table quantitatively, an analytical formulation following a comprehensive approach is developed, where the drive system is modeled as a lumped mass-spring system, and the Lagrangian method is used to obtain the table＇s independent and coupled axial, yaw, and pitch vibration modes. The frequency variation of each mode is studied for different heights of the center of gravity, nut positions and table masses by numerical simulations. Modal experiment is carried out on the Z-axis feed table of the horizontal machining center MCH63. The results show that for each mode, the error between the estimated and the measured frequencies is less than 13%. The independent and coupled vibration modes are in accordance with the experimental results, respectively The proposed work can serve a better understanding of the table＇s dynamics and be beneficial for optimizing the structure parameters of twin ball screw drive system in the design stage.

MODES COMPUTATION AND ANALYSIS FOR LONG MULTI-SPAN BUNDLE CONDUCTORS OF POWER TRANSMISSION LINES WITH GALLOPING CONTROL DEVICES

A new type of element which is suitable for solving the modes of thegalloping long multi-span bundle conductor structures is presented. The element is composed of allsub-conductor segments between two spacers. Based on the linearized governing differential equationsof the conductors, the mass matrix and stiffness matrix of the element in consideration of theconstrained relations imposed on the conductors by spacers are derived. The dynamic characteristicsof the galloping control devices can be directly added to the element. The modes for an actual powerline structure are computed by using the element formula and FEM procedures, where seven cases ofdifferent galloping control device allocations are considered. Compared with the measured data, themethod is shown to be reliable and effective. Analysis and discussions of the computational resultsare given. Some hints that are helpful to further investigation of galloping are also obtained .

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.

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.

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.

Design and analysis of longitudinal–flexural hybrid transducer for ultrasonic peen forming

Ultrasonic peen forming(UPF)is an emerging technology that exhibits great superiority in both its flexible operating modes and the deep residual stress that it produces compared with conventional plastic forming methods.Although ultrasonic transducers with longitudinal vibration have been widely studied,they have seldom been incorporated into UPF devices for machining in confined spaces.To meet the requirements of this type of machining,a sandwich-type piezoelectric transducer with coupled longitudinal-flexural vibrational modes is proposed.The basic structure of the transducer is designed to obtain large vibrational amplitudes in both modes.Experimental results obtained with a prototype device demonstrate the feasibility of the proposed transducer.The measured vibrational amplitude for the working face in the longitudinal vibrational mode is 1.0μm,and electrical matching increases this amplitude by 40%.The flexural vibration characteristics of the same prototype transducer are also tested and are found to be slightly smaller than those of longitudinal mode.The resultant working strokes of the UPF impact pins reach 1.7 mm and 1.2 mm in the longitudinal and flexural modes,respectively.The forming capability of the prototype has been evaluated via 15-min machining on standard 2024-T351 aluminum plates.After UPF,an improved surface morphology with lower surface roughness is obtained.The aluminum plate test piece has an apparent upper deformation with an arc height of 0.64 mm.The measured peak value of the compressive residual stress is around 250 MPa,appearing at a depth of 100μm.The proposed longitudinal-flexural hybrid transducer thus provides a high-performance tool for plate peen forming in confined spaces.

Effect of Cu/Zn Substitution in MgO Nanostructures for Tuning the Optical Bandgap and Structural Properties

Low cost co-precipitation method was used to synthesize Cu(0-0.05)doped MgO samples with fixed concertation of Zn=0.01.X-ray diffraction(XRD)spectra confirmed the phase purity of the samples for 0≤Cu≤0.03 doping concentration.The secondary phase for 0.04≤Cu≤0.05 exhibited the formation of mixed metal oxides.The crystallite size was found to increase from 17.5 to 23.5 nm for 0≤Cu≤0.03 and then decreased from 22 to 18.5 nm for 0.04≤Cu≤0.05.The estimated bandgap first reduced from 5.48 to 4.88 eV and then increased from 5.21 to 5.36 eV.The morphology of the samples transformed from spheroidal shape to star-like shape.The obtained results reveal that the structural and optical property are in good agreement with the morphological transition.The peak shifting towards the lower values of vibrational frequency from 694 to 579 cm^(-1) confirms the incorporation of Cu/Zn in Mg-O lattice.The tuning of optical bandgap and structural properties with varying dopant concentration in MgO nanomaterials can be used for multifunctional modern energy storage and optoelectronic devices.

An ab-initio study of a^1B_(3u)→X^1A_g transition in a neutral molecular N_2 dimer

Presents the ab initio calculations performed for different symmetry groups of neutral molecular N 2 dimer, and the calculation of ground state and low lying singlet excited states for each symmetry group and concludes from the results that there is an electric dipole transition between X 1A g and a 1B 3u (singlet singlet) excited states belonging to D 2h group symmetry, and discusses the vibrational energy levels and emission spectra calculates for this transition.