Calculations of the vibrational frequency and isotopic shift of UF_6 and U_2 F_6

Molecular structure, vibrational frequency and infrared intensity of UF6 are investigated by using the revised Perdew Burke-Enzerhof function with the triple-zeta polarized basis set. The calculation results are in good agreement with the experimental values and indicate the existence of a stable U2F6 molecule with a multiple bonded U2 unit. The calculation results also predict that the D3d symmetry of U2F6 is more stable than D3h. The optimized geometries, vibrational frequencies, and infrared intensities are also reported for U2F6 molecules in D3d symmetry. In addition, the isotopic shift of vibrational frequencies of the two molecules under isotopic substitution of uranium atom are also investigated with the same method. The U2F6 molecule is predicted to be better than UF6 for laser uranic isotope separation.

Methanol Adsorption on TiO2 Film Studied by Sum Frequency Generation Vibrational Spectroscopy

A broadband infrared surface sum frequency generation vibrational spectroscopy （SFG-VS） and an in situ UV excitation setup devoted to studying surface photocatalysis have been constructed. With a home-made compact high vacuum cell, organic contaminants on TiO2 thin film surface prepared by RF magnetron sputtering were in situ removed under 266 nm irradiation in 10 kPa 02 atmosphere. We obtained the methanol spectrum in the CH3 stretching vibration region on TiO2 surface with changing the methanol pressure at room temperature. Features of both molecular and dissociative methanol, methoxy, adsorbed on this surface were resolved. The CH3 symmetric stretching vibration frequency and Fermi resonance of molecular methanol is red-shifted by about 6-8 cm-1 from low to high coverage. Moreover, the recombination of dissociative methanol and H on Surfaces in vacuum was also observed. Our results suggest two equilibria exist： between molecular methanol in the gas phase and that on surfaces, and between molecular methanol and dissociative methanol on surfaces.

A Highly Sensitive Femtosecond Time-Resolved Sum Frequency Generation Vibrational Spectroscopy System with Simultaneous Measurement of Multiple Polarization Combinations

Characterization of real-time and ultrafast motions of the complex molecules at surface and interface is critical to understand how interracial molecules function. It requires to develop surface-sensitive, fast-identification, and time-resolved techniques. In this study, we employ several key technical procedures and successfully develop a highly sensitive femtosecond time-resolved sum frequency generation vibrational spectroscopy （SFG-VS） system. This system is able to measure the spectra with two polarization combinations （ssp and ppp, or psp and ssp） simultaneously. It takes less than several seconds to collect one spectrum. To the best of our knowledge, it is the fastest speed of collecting SFG spectra reported by now. Using the time-resolved measurement, ultrafast vibrational dynamics of the N-H mode of α-helical peptide at water interface is determined. It is found that the membrane environment does not affect the N-H vibrational relaxation dynamics. It is expected that the time-resolved SFG system will play a vital role in the deep understanding of the dynamics and interaction of the complex molecules at surface and interface. Our method may also provide an important technical proposal for the people who plan to develop time-resolved SFG systems with simultaneous measurement of multiple polarization combinations.

Sum Frequency Generation Vibrational Spectra of Perovskite Nanocrystals at the Single-Nanocrystal and Ensemble Levels

Determination of molecular structures of organicinorganic hybrid perovskite(OIHP)nanocrystals at the single-nanocrystal and ensemble levels is essential to understanding the mechanisms responsible for their size-dependent optoelectronic properties and the nanocrystal assembling process,but its detection is still a bit challenging.In this study,we demonstrate that femtosecond sum frequency generation(SFG)vibrational spectroscopy can provide a highly sensitive tool for probing the molecular structures of nanocrystals with a size comparable to the Bohr diameter(∼10 nm)at the single-nanocrystal level.The SFG signals are monitored using the spectral features of the phenyl group in(RMBA)PbBr_(3) and(R-MBA)_(2)PbI_(4) nanocrystals(MBA:methyl-benzyl-ammonium).It is found that the SFG spectra exhibit a strong resonant peak at 3067±3 cm^(−1)(ν2 mode)and a weak shoulder peak at 3045±4 cm^(−1)(ν_(7a) mode)at the ensemble level,whereas a peak of theν2 mode and a peak at 3025±3 cm^(−1)(ν20b mode)at the single-nanocrystal level.The nanocrystals at the single-nanocrystal level tend to lie down on the surface,but stand up as the ensemble number and the averaged sizes increase.This finding may provide valuable information on the structural origins for size-dependent photo-physical properties and photoluminescence blinking dynamics in nanocrystals.

Vibrational frequency analysis of finite elastic tube filled with compressible viscous fluid

The vibrational frequency analysis of finite elastic tube filled with compressible viscous fluid has received plenty of attention in recent years. To apply frequency analysis to defect detection for example, it is necessary to investigate the vibrational behavior under appropriate boundary conditions. In this paper, we present a detailed theoretical study of the three dimensional modal analysis of compressible fluid within an elastic cylinder. The dispersion equations of flexura], torsional and longitudinal modes are derived by elastodynamic theory and the unsteady Stokes equation. The symbolic software Mathematica is used in order to find the coupled vibration frequencies. The dispersion equation is deduced and analytically solved. The finite element results are compared with the present method for validation and an acceptable match between them are obtained.

Vibrational Spectra and Adsorption of Trisiloxane Superspreading Surfactant at Air/Water Interface Studied with Sum Frequency Generation Vibrational Spectroscopy

The C-H stretch vibrational spectra of the trisiloxane superspreading surfactant Silwet L-77 （（CH3）3Si- O-Si（CH3）（C3H6）（OCH2CH2）7-8OCH3）-O-Si（CH3）3） at the air/water interface are measured with the surface Sum Frequency Generation Vibrational Spectroscopy （SFG-VS）. The spectra are dominated with the features from the -Si-CH3 groups around 2905 cm^-1 （symmetric stretch or SS mode） and 2957 ^-1 （mostly the asymmetric stretch or AS mode）, and with the weak but apparent contribution from the -O-CH2- groups around 2880 ^-1 （symmetric stretch or SS mode）. Comparison of the polarization dependent SFG spectra below and above the critical aggregate or micelle concentration （CAC） indicates that the molecular orientation of the C-H related molecular groups remained unchanged at different surface densities of the Silwet L-77 surfactant. The SFG-VS adsorption isotherm suggested that there was no sign of Silwet L-77 bilayer structure formation at the air/water interface. The Gibbs adsorption free energy of the Silwet surfactant to the air/water interface is -42.2±0.8kcal/mol, indicating the unusually strong adsorption ability of the Silwet L-77 superspreading surfactant.

Absolute Orientation of Molecules with Competing Hydrophilic Head Groups at the Air/Water Interface Probed with Sum Frequency Generation Vibrational Spectroscopy

The constructive or destructive spectral interference between the molecular groups oriented up and down at the interface in the sum-frequency generation （SFG） spectra provides a direct measurement of the absolute orientation of these molecular groups. This simple approach can be employed to interrogate absolute molecular orientations other than using the complex absolute phase measurement in the SFG studies. We used the -CN group in the p-cyanophenol （PCP） molecule as the internal phase standard, and we measured the phases of the SFG fields of the -CN groups in the 3,5-dimethyl-4-hydroxy-benzonitrile （35DMHBN） and 2,6-dimethyl-4-hydroxy-benzonitrile （26DMHBN） at the air/water interface by measuring the SFG spectra of the aqueous surfaces of the mixtures of the PCP, 35DMHBN, and 26DMHBN solutions. The results showed that the 35DMHBN had its -CN group pointing into the aqueous phase; while the 26DMHBN, similar to the PCP, had its -CN group pointing away from the aqueous phase. The tilt angles of the -CN group for both the 35DMHBN and 26DMHBN molecules at the air/water interface were around 25°-45° from the interface normal. These results provided insights on the understanding of the detailed balance of the competing factors, such as solvation of the polar head groups, hydrogen bonding and hydrophobic effects, etc., on influencing the absolute molecular orientation at the air/water interface.

A critical review of wheel/rail high frequency vibration-induced vibration fatigue of railway bogie in China

Purpose–This review aims to give a critical view of the wheel/rail high frequency vibration-induced vibration fatigue in railway bogie.Design/methodology/approach–Vibration fatigue of railway bogie arising from the wheel/rail high frequency vibration has become the main concern of railway operators.Previous reviews usually focused on the formation mechanism of wheel/rail high frequency vibration.This paper thus gives a critical review of the vibration fatigue of railway bogie owing to the short-pitch irregularities-induced high frequency vibration,including a brief introduction of short-pitch irregularities,associated high frequency vibration in railway bogie,typical vibration fatigue failure cases of railway bogie and methodologies used for the assessment of vibration fatigue and research gaps.Findings–The results showed that the resulting excitation frequencies of short-pitch irregularity vary substantially due to different track types and formation mechanisms.The axle box-mounted components are much more vulnerable to vibration fatigue compared with other components.The wheel polygonal wear and rail corrugation-induced high frequency vibration is the main driving force of fatigue failure,and the fatigue crack usually initiates from the defect of the weld seam.Vibration spectrum for attachments of railway bogie defined in the standard underestimates the vibration level arising from the short-pitch irregularities.The current investigations on vibration fatigue mainly focus on the methods to improve the accuracy of fatigue damage assessment,and a systematical design method for vibration fatigue remains a huge gap to improve the survival probability when the rail vehicle is subjected to vibration fatigue.Originality/value–The research can facilitate the development of a new methodology to improve the fatigue life of railway vehicles when subjected to wheel/rail high frequency vibration.

Structures and Vibrational Spectra of C_(2) and LaC^(+)_(2) Clusters

C 2 and LaC + 2 were studied using Hartree Fock(HF), B3LYP (Becke 3 paremeter Lee Yang Parr) density functional method, second order Mφller Plesset perturbation(MP2) and coupled cluster singles and doubles with non iterative triples(CCSD(T)) methods. The basis set employed was LANL1DZ. Geometries, vibrational frequencies and other quantities were reported. The results showed that for C 2, all the methods performed well for low spin state(singlet), while only HF and B3LYP remained so for high spin state(triplet). For LaC + 2, four isomers were presented and fully optimized. The results suggested that linear isomers with C ∞v and D ∞h symmetries were predicted to be saddle points on the energy surface for all the methods, while for isomers with C 2v and C s symmetries, they were local minima except C 2v at B3LYP level, and were isoenergetic at HF, MP2 and CCSD(T) levels, near isoenergetic at B3LYP level. From the differences between HOMO and LUMO, it is also known that the isomers with C 2v and C s symmetries offer the largest values and therefore correspond to the most stable structure. For La—C bond lengths, B3LYP gives the shortest, the order is B3LYP<HF<MP2<CCSD(T) for all the methods.

Structural, electronic and vibrational properties of indium oxide clusters

Geometric, electronic and vibrational properties of the most stable and energetically favourable configurations of indium oxide clusters InmOn （1 ≤m, n ≤ 4） are investigated using density functional theory. The lowest energy geometries prefer the planar arrangement of the constituent atoms with a trend to maximize the number of ionic In-O bonds. Due to the charge transfer from In to O atoms, the electrostatic repulsion occurs between the atoms with the same kind of charge. The minimization of electrostatic repulsion and the maximization of In O bond number compete between each other and determine the location of the isometric total energy. The most stable linear In-O-In-O structure of In2O2 cluster is attributed to the reduced electrostatic repulsive energy at the expense of In-O bond number, while the lowest energy rhombus-like structure of In2O3 cluster reflects the maximized number of In O bonds. Furthermore, the vibrational frequencies of the lowest energy clusters are calculated and compared with the available experimental results. The energy gap and the charge density distribution for clusters with varying oxygen/indium ratio are also discussed.

Structures,Electron Affinities and Vibrational Frequencies of SF_5OX/SF_5OX^-(X=F,Cl,Br)

The molecular structures,electron affinities,vibrational frequencies and IR intensities of the SF5OX/SF5OX-（X=F,Cl,Br）species have been determined by four different density functional theory（DFT）methods（B3LYP,BHLYP,BP86,BLYP）in conjunction with DZP＋＋ basis set.The BHLYP method predicts the best geometry parameters.The adiabatic electron affinities（EAad）predicted by the B3LYP/DZP＋＋ method are 4.36 eV（SF5OF）,4.13 eV（SF5OCl）,4.12 eV（SF5OBr）,respectively.Large electron affinity implies the corresponding anions are stable.The total intensities in the near IR ＂window＂ of the anions SF5OX-（X=F,Cl,Br）at B3LYP level are 1 602 km/mol（SF5OF-）,1 868 km/mol（SF5OCl-）and 1 916 km/mol（SF5OBr-）,respectively,larger than those of the corresponding neutrals.It suggests that SF5OX/SF5OX-（X=F,Cl,Br）may be used to ＂warm＂ Mars.

Methanol Perturbing Modeling Cell Membranes Investigated using Linear and Nonlinear Vibrational Spectroscopy

Cell membranes play a crucial role in many biological functions of cells. A small change in the composition of cell membranes can strongly influence the functions of membrane-associated proteins, such as ion and water channels, and thus mediate the chemical and physical balance in cells. Such composition change could originate from the introduction of short-chain alcohols, or other anesthetics into membranes. In this work, we have applied sum frequency generation vibrational spectroscopy （SFG-VS）, supplemented by attenuated total reflectance Fourier transform infrared spectroscopy （ATR-FTIR）, to investigate interaction between methanol and 1,2-dimyristoyl-d54-sn-glycero-3-phosphocholine （d54-DMPC） lipid bilayers. Lipid＇s hydrocarbon interior is deuterated while its head group is hydrogenated. At the same time, CH3 symmetric stretch from methanol and lipid head amine group has different frequency, thus we can distinguish the behaviors of methanol, lipid head amine group, and lipid hydrocarbon interior. Based on the spectral feature of the bending mode of the water molecules replaced by methanol, we determined that the methanol molecules are intercalated into the region between amine and phosphate groups at the lipid hydrophilic head. The dipole of CH3 groups of methanol and lipid head, and the water O-H M1 adopt the same orientation directions. The introduction of methanol into the lipid hydrophilic head group can strongly perturb the entire length of the alkyl chains, resulting that the signals of CD2 and CD3 groups from both leaflets can not cancel each other.

Application of coupled analysis methods for prediction of blast-induced dominant vibration frequency

Blast-induced dominant vibration frequency （DVF） involves a complex, nonlinear and small sample system considering rock properties, blasting parameters and topography. In this study, a combination of grey relational analysis and dimensional analysis procedures for prediction of dominant vibration frequency are presented. Six factors are selected from extensive effect factor sequences based on grey relational analysis, and then a novel blast-induced dominant vibration frequency prediction is obtained by dimensional analysis. In addition, the prediction is simplified by sensitivity analysis with 195 experimental blast records. Validation is carried out for the proposed formula based on the site test database of the first- period blasting excavation in the Guangdong Lufeng Nuclear Power Plant （GLNPP）. The results show the proposed approach has a higher fitting degree and smaller mean error when compared with traditional predictions.

Effect of vibration frequency on primary phase and properties of grey cast iron fabricated by lost foam casting

The properties of gray cast iron(GCI)are affected by density of matrix,size of flake graphite and primary austenite.In this paper,the Y-type specimen of GCI was prepared by lost foam casting(LFC)with and without vibration,and the influence of vibration frequency on the density of matrix,size of primary phase,and properties of the GCI was studied.The results show that the length of the flake graphite and the size of the primary austenite in GCI firstly decrease and then increase with the increase of the vibration frequency.With a vibration frequency of 35 Hz,the length of the flake graphite is the shortest,the primary austenite is the finest and the density of the matrix is the highest.In addition,the tensile strength,elongation and hardness of the GCI firstly increase and then decrease with the increase of the vibration frequency,due to the refinement of the primary phase and the increase of the matrix density.In order to analyze the refinement mechanism of the primary phase of the GCI fabricated by the LFC with vibration,the solidification temperature fields of the GCI fabricated by the LFC with the vibration frequency of 0 and 35 Hz were measured.The results show that the vibration reduces the eutectic point of the GCI and increases the supercooling degree during the eutectic transformation.As a result,the length of the flake graphite and the size of the primary austenite in GCI fabricated by LFC with the vibration frequency of 35 Hz decrease.

Structure Optimization of Wheel Force Transducer Based on Natural Frequency and Comprehensive Sensitivity

The current research of wheel force transducer （WFT） mainly focuses on test signal processing and decoupling methods based on signal itself, while the WFT structure optimization research related to decreasing the mass and increase the natural frequency and comprehen- sive sensitivity is not enough. In order to improve the WFT test accuracy, a structure optimization method based on natural frequency and comprehensive sensitivity indicators is put forward. The WPT with 8-beam elastic body is used for the finite element modeling （FEM）, in which the fol- lowing variations are taken into consideration： the con- nection type of elastic body with modified rim, the number of connection holes, and the respects of strain beam including the shape, the cross sectional area and the length, etc.. The test results shows that the natural frequency of the connecting block type is increased by 65.5% compared with the connecting seat type of elastic body ＆ modified rim, and the main channel sensitivity is improved as well. The results show that the connecting block type will achieve the best comprehensive performance when the number of connecting holes between the elastic body and the modified rim is 20. And the thinner and longer strain beam with smaller cross section area is preferable within the scope of elastic body mechanical strength. This research proposes a novel structure optimization method for WFT which contributes to improve the measurement performance of WFT.

Cascaded quasi-zero stiffness nonlinear low-frequency vibration isolator inspired by human spine

Human motion induced vibration has very low frequency,ranging from 2 Hz to 5 Hz.Traditional vibration isolators are not effective in low-frequency regions due to the trade-off between the low natural frequency and the high load capacity.In this paper,inspired by the human spine,we propose a novel bionic human spine inspired quasi-zero stiffness(QZS)vibration isolator which consists of a cascaded multi-stage negative stiffness structure.The force and stiffness characteristics are investigated first,the dynamic model is established by Newton’s second law,and the isolation performance is analyzed by the harmonic balance method(HBM).Numerical results show that the bionic isolator can obtain better low-frequency isolation performance by increasing the number of negative structure stages,and reducing the damping values and external force values can obtain better low-frequency isolation performance.In comparison with the linear structure and existing traditional QZS isolator,the bionic spine isolator has better vibration isolation performance in low-frequency regions.It paves the way for the design of bionic ultra-low-frequency isolators and shows potential in many engineering applications.

Analysis and compensation of low frequency characteristics of sensors for vibration testing

In view of the influence and harm of low frequency vibration environment on the structure of spaceflight products,a low frequency dynamic study method for piezoelectric sensor based on the dynamic system of sinusoidal pressure is proposed.This method uses a sinusoidal pressure dynamic system with two-way dual channel import and export synchronization technology to study the low frequency characteristics of a piezoelectric sensor of PCB company,and its lower cut-off frequency is 0.26 Hz.It is also studied that when the frequency of the measured vibration or shock signal is 1-200 kHz,the error range of signal positive pressure action time is 4.87%-0.03%.The dynamic compensation for the low frequency of the vibration sensor is carried out,and the compensation effect is good.

DESIGN AND ANALYSIS OF NOVEL ACTIVE ACTUATOR TO CONTROL LOW FREQUENCY VIBRATIONS OF SHAFT SYSTEM

Aiming at providing with high-load capability in active vibration control of large-scale rotor system, a new type of active actuator to simultaneously reduce the dangers of low frequency flexural and torsional vibrations is designed. The actuator employs electro-hydraulic system and can provide a high and circumferential load. To initialize new research, the characteristics of various kinds of active actuators to control rotor shaft vibration are briefly introduced. The purpose of this paper is to introduce the preliminary results via presenting the structure, functions and operating principles, in particular, the working process of the electro-hydraulic system of the new actuator which includes a set of high speed electromagnetic valves and a series of sloping cone-shaped openings, and presenting the transmission relationships among the control parameters from control signals into the valves to active load onto shaft. The course of the work is dynamic, and a series of spatial forces and moments are put on the shaft to get an external resultant force to reduce excitations that induce vibration of shafts. By checking states of vibration, the actuator can control the impulse width and the interval of injection time for applying different control force to a vibration shaft in two circumference directions through the regulating action of a set of combination directional control valves. The results from simulating analysis and experiment show evidence of that this design can satisfy the case of active process of decreasing of flexural and torsional vibrations.

A high frequency vibration compensation approach for ultrahigh resolution SAR imaging based on sinusoidal frequency modulation Fourier-Bessel transform

Ultrahigh resolution synthetic aperture radar(SAR)imaging for ship targets is significant in SAR imaging,but it suffers from high frequency vibration of the platform,which will induce defocus into SAR imaging results.In this paper,a novel compensation method based on the sinusoidal frequency modulation Fourier-Bessel transform(SFMFBT)is proposed,it can estimate the vibration errors,and the phase shift ambiguity can be avoided via extracting the time frequency ridge consequently.By constructing the corresponding compensation function and combined with the inverse SAR(ISAR)technique,well-focused imaging results can be obtained.The simulation imaging results of ship targets demonstrate the validity of the proposed approach.

Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H_2O, HDO, D_2O, HTO, DTO, and T_2O) under dipole electric field

The dissociation limits of isotopic water molecules are derived for the ground state. The equilibrium geometries, the vibrational frequencies, the force constants and the dissociation energies for the ground states of all isotopic water molecules under the dipole electric fields from -0.05 a.u. to 0.05 a.u. are calculated using B3P86/6-311＋＋G（3df,3pf）. The results show that when the dipole electric fields change from -0.05 a.u. to 0.05 a.u., the bond length of H-O increases whereas the bond angle of H-O H decreases because of the charge transfer induced by the applied dipole electric field. The vibrational frequencies and the force constants of isotopic water molecules change under the influence of the strong external torque. The dissociation energies increase when the dipole electric fields change from -0.05 a.u. to 0.05 a.u. and the increased dissociation energies are in the order of H2O, HDO, HTO, D2O, DTO, and T2O under the same external electric fields.