Fault Feature Extraction of Rolling Bearing Based on an Improved Cyclical Spectrum Density Method

The traditional cyclical spectrum density（CSD） method is widely used to analyze the fault signals of rolling bearing. All modulation frequencies are demodulated in the cyclic frequency spectrum. Consequently, recognizing bearing fault type is difficult. Therefore, a new CSD method based on kurtosis（CSDK） is proposed. The kurtosis value of each cyclic frequency is used to measure the modulation capability of cyclic frequency. When the kurtosis value is large, the modulation capability is strong. Thus, the kurtosis value is regarded as the weight coefficient to accumulate all cyclic frequencies to extract fault features. Compared with the traditional method, CSDK can reduce the interference of harmonic frequency in fault frequency, which makes fault characteristics distinct from background noise. To validate the effectiveness of the method, experiments are performed on the simulation signal, the fault signal of the bearing outer race in the test bed, and the signal gathered from the bearing of the blast furnace belt cylinder. Experimental results show that the CSDK is better than the resonance demodulation method and the CSD in extracting fault features and recognizing degradation trends. The proposed method provides a new solution to fault diagnosis in bearings.

DD proton spectrum for diagnosing the areal density of imploded capsules on Shenguang Ⅲ prototype laser facility

The primary DD proton spectrum is used for diagnosing the fuel-shell areal density pR of imploded capsules on Shenguang Ⅲ （SG-Ⅲ） prototype laser facility for the first time. A charged particle spectrometer （CPS） with a CR39 nuclear track detector is used to measure the DD proton spectrum. The proton spectrum is determined from both the proton track and its size. A typical proton energy peak shift from 3.02 MeV to 2.6 MeV is observed in our experiment, which yields a maximum pR larger than 6 mg/cm2.

Spatio-Temporal Population Density and Spatial Dynamic Spectrum Allocation

A realistic population density distribution scenario in conjunction with the spatial dynamic spectrum allocation （DSA） is taken into account to mitigate the spectrum wastage in terms of extra guard bands. For the insertion of the extra guard bands, an efficient strategy based on self-assessment is applied to each victim cell individually and independently. Consequently, it is no more required to spread the extra guard band over the whole DSA region. Simulation results StlOW an improvement of 3% -4% in percentage of satisfied users for Universal Mobile Telecommunications System （UMTS） network and 4%-5% for Digital Video Broadcasting Terrestrial （DVB-T） network.

Reconstruction of Ionization Density Distribution in Hall Thruster Channel from Ion Energy Spectrum of Plasma Jet

Propellant ionization in the Hall thruster discharge channel is a significant process and has strong influence on the thruster＇s efficiency. In this work, the functional relation has been established between the ionization density distribution and the function of the ion energy distribution through the basic equations governing the ion flow in the Hall thruster channel and the method achieved for reconstructing the ionization density distribution inside the channel by ordinary plasma diagnosis of the potential distribution and ion energy spectrum of the plasma jet. The ionization density distributions of single and double charged ions in an ATON-thruster channel have been reconstructed according to the experimental data of the potential distribution along the axis of the channel and the ion energy spectrum of the plasma jet. The agreement between the calculation and experimental results of the percentage of double charged ions proves the validity of our method achieved in this work.

Local density of optical states calculated by the mode spectrum in stratified media

The local density of optical states(LDOS)is an important physical concept,which can characterize the spontaneous emission of microcavities.In order to calculate the LDOS,the relationship between the mode spectrum and the LDOS is established.Then,based on the transfer matrix method and the effective resonator model,the leaky loss of the leaky mode and the mode spectrum in the one-dimensional photonic bandgap crystal waveguide are calculated,results of which indicate that the mode spectrum can characterize the leaky loss of the leaky mode.At last,the density of optical states(DOS),and the LDOS in each layer are calculated.The partial DOS and the partial LDOS in the quantum well,related to the fundamental leaky mode,can be used to find out the optimal location of the quantum well in the defect layer to couple more useful photons into the lasing mode for lasers.

Robustness of the octupole collectivity in 144Ba within the cranking covariant density functional theory in 3D lattice

The octupole deformation and collectivity in octupole double-magic nucleus 144Ba are investigated using the Cranking covariant density functional theory in a three-dimensional lattice space.The reduced B(E3)transition probability is implemented for the first time in semiclassical approximation based on the microscopically calculated electric octupole moments.The available data,including the I-ωrelation and electric transitional probabilities B(E2)and B(E3)are well reproduced.Furthermore,it is shown that the ground state of 144Ba exhibits axial octupole and quadrupole deformations that persist up to high spins(I≈24h).

加替沙星拉曼光谱、紫外吸收光谱及微观结构的理论研究

基于密度泛函理论(Density functional theory,DFT),M06-2X/6-311G(d,p)基组水平下对加替沙星分子的初始结构进行优化.计算其振动频率,采用VEDA4软件基于势能分布(Potential energy distribution,PED)计算结果对特征振动模式进行了归属指认,并和实验光谱进行了对比.绘制了分子表面静电势,分析分子可能发生亲电和亲核反应的位点.利用含时密度泛函理论(Time-dependent density functional theory,TDDFT)计算了加替沙星分子的激发态,讨论了加替沙星分子内的电子跃迁.该研究为分析加替沙星的光谱和电子结构提供了理论基础.

达卡巴嗪分子拉曼和紫外吸收光谱的理论研究

采用密度泛函理论(Density functionol theory,DFT),在B3LYP/6-31+g(d,p)基组水平上,对达卡巴嗪进行了结构优化,通过频率计算,获得达卡巴嗪的拉曼光谱,与实验获得的拉曼光谱进行对比,对400~2000 cm^(-1)频率范围内的拉曼光谱特征峰进行了指认归属.计算分析前线分子轨道和表面静电势,预测了达卡巴嗪分子化学反应发生的位点.采用含时密度泛函理论(Time-dependent density functional theory,TDDFT)计算了该分子的紫外吸收光谱和激发态,获得电荷转移光谱,分析了达卡巴嗪分子间的电荷转移关系.

氟诺哌齐结构和性质的密度泛函理论研究

氟诺哌齐是一种新型的抗阿尔茨海默病临床候选药物,目前尚处于临床试验阶段;对氟诺哌齐进行密度泛函理论研究,有助于揭示其分子的性质和功能.在B3LYP/6-311+G(d,p)基组水平上,采用密度泛函理论(DFT)的方法优化氟诺哌齐的分子结构;在相同基组水平下经过谐振频率分析,证实了12种分子构象的稳定结构,并确定了优势构型为DC20-1.根据Marcus理论,对其重组能进行模拟计算,得出氟诺哌齐分子不具备运输性质.通过前线轨道(FMO)分析,发现氟诺哌齐分子具有一定的电子跃迁能力和分子内反应活性,活性反应位点为C15、O28、C23和O26.根据红外光谱、紫外-可见吸收光谱模拟计算结果,对谱图数据进行了讨论分析,研究结果可作为氟诺哌齐表征和鉴别的参考依据.

基于第一性原理和热力学计算的TiAl-Nb金属间化合物稳定性和相关系研究

采用基于广义梯度近似密度泛函理论的第一性原理计算和相图计算方法,研究了TiAl-Nb合金中γ、α_(2)、O_(2)和ωo相的热力学和力学性质以及相转变关系.研究表明,第一性原理计算得到的化合物相的参数是准确的,且分析结果与相图计算结果相一致.四个化合物相都是能够稳定存在的相.通过热力学和力学性质的分析,发现α_(2)相更容易转变为O_(2)相,并且在一定条件下可以通过相变反应生成ωo相.而γ相更容易转变为ωo相,但无法生成O_(2)相.

特丁基对苯二酚的密度泛函理论计算及红外光谱分析

特丁基对苯二酚(Tert-butylhydroquinone,TBHQ)是一种常见的新型合成抗氧化剂,可以被用来延长食物的保质期,但过量使用会危害健康.目前的检测方法中振动光谱技术具有无损快速的优点,因此采用密度泛内涵理论与振动光谱技术相结合的研究方法可以为TBHQ的检测提供理论依据和参考.理论上,基于密度泛函理论DFT(RB3LYP)的三参数混合方法以及6-31G(d,p)和6-311++G(d,p)基组对TBHQ分子空间结构进行优化,给出了TBHQ的键长、键角和二面角等空间结构参数值,确定该分子空间构型为非平面结构.采Multiwfn和VMD程序计算并分析TBHQ分子的前线轨道和静电势,预测了该分子的反应活性位点,得出苯环和酚羟基的反应活性最强.TBHQ分子静电势最小值位于酚羟基的O原子附近,最大值位于酚羟基的H原子附近.亲电试剂和亲核试剂通过静电作用将与酚羟基发生作用.实验上,利用傅里叶变换红外光谱仪对TBHQ分子进行检测,然后在优化结构的基础上计算TBHQ分子的理论红外光谱.将得到的理论红外光谱与实验采集的数据进行对比,呈现出较好的一致性.理论计算结果可见TBHQ分子在0-2000 cm^(-1)和2000-4000 cm^(-1)范围两个区域有明显的红外活性,前者主要是指纹区的振动,后者是官能团的振动;从计算结果还可以明显看出943.9 cm^(-1)为叔丁基C-C伸缩振动以及C-H面外弯曲振动.由于-OH极性基团的取代,在1278.3 cm^(-1)、1307.1 cm^(-1)、1439.1 cm^(-1)、1587.5 cm^(-1)处出现了较强的骨架振动吸收峰和酚羟基-OH面内弯曲振动模式.这些均可作为TBHQ分子的特征峰.这为理解TBHQ的作用机理提供了重要信息,也为食品添加剂的检测研究提供了理论依据.

1-萘酚的太赫兹光谱实验及理论研究

1-萘酚是煤化工产物萘的合成产物,对环境和人体健康有危害.采用太赫兹时域光谱(THz-TDS)技术,获得了1-萘酚在0.5~4.0 THz范围内的实测太赫兹吸收谱,同时运用密度泛函理论(DFT)平面波赝势模型对1-萘酚晶胞模型进行理论光谱计算,探讨了平面波截断能在800~1600 eV范围内对理论光谱的影响,并对吸收峰的振动模式进行了理论归属.实验结果表明,1-萘酚在0.5~4.0 THz范围内有1.14 THz、1.60 THz、2.16 THz、2.81 THz、3.56 THz共5个吸收峰,平面波截断能1400 eV下得到的理论吸收谱与实测吸收谱在吸收峰个数、峰位、归一化峰强度上均有较好的一致性,5个吸收峰的振动模式均是以两元环为平面的受氢键束缚的面外摇摆振动或者面内扭转振动引起的.这为太赫兹技术对1-萘酚的识别提供了实验和理论基础,具有一定的理论意义和实际应用价值.

噻吩酰亚胺衍生物二阶非线性光学性质的DFT研究

采用密度泛函理论(DFT)CAM-B3LYP方法,计算研究了12个设计的噻吩酰亚胺衍生物的电子光谱和二阶非线性光学性质.结果表明,此类化合物有较大的第一超极化率β_(tot)值和β_(vec)值,且β_(tot)值和β_(vec)值随引入氰基数目的增加而显著增大.给/吸电子基团引起的电荷转移变化对体系β_(tot)值和β_(vec)值的影响大于分子六元杂环中N杂原子位置变化对其影响.

乙酰丙酮铱Ir(acac)_(3)电子结构及光学性质的理论研究

乙酰丙酮铱是一种由过渡金属Ir与乙酰丙酮酸(acetylcaetonato)有机部分组成的过渡金属有机配合物,它是一种重要的绿光磷光材料,同时其也是多种铱系发光材料的组成部分.采用密度泛函理论(DFT)对Ir(acac)_(3)单体及其二聚物的基态几何结构进行了优化,在此基础上考察了它们的振动和红外光谱,并使用CIS方法对它们的激发态性质进行了理论研究.计算得到的单体和二聚物的吸收光谱均在紫外波段,单体的主要吸收峰有260 nm,350 nm,414 nm,二聚物的主要吸收峰有299 nm,353 nm,401 nm.计算得到了二者在乙腈CH_(3)CN溶液中的吸收光谱,与它们气相情况的结果相比,溶剂极性的影响使得电子吸收谱发生蓝移.计算结果表明Horst Kunkely和Arnd Vogler所得光谱中既含有单体的特征光谱,又含有二聚体的特征光谱,证明实验溶液中同时存在乙酰丙酮铱的低聚物,并且二者的组分比能被合理推算.最后,对多聚体的形成机理作了简单讨论.

Vibrational Spectra and Density Functional Theory Calculations of Metallotriphenylcorroles

The infrared absorption and Raman scattering spectra were measured for the metallotriph- enylcorroles （MTPCs, M=Cu, Co, Ni, Mn）. The ground-state structures and vibrational spectra of MTPCs have been calculated with the density functional theory. The observed Raman and IR bands have been assigned based on the calculation results. Due to the symmetry lowering, the vibrational spectra of MTPCs are much more complex than metal- loporphyrins, and several skeletal modes are found strongly coupled to the phenyl vibrations. The relationship between the Raman/IR frequencies and the structures of TPC ring is in-vestigated. It is found that the vibrations involving the Cα^I Cα^I stretch and CαCm stretchare sensitive to the size of corrole core. In particular, the frequency of v5, which is assigned to Cα^I Cα^I stretch in coupling with the CαCm symmetric stretch, increases linearly with the decrease of the corrole core-sizes and may be used as a mark band to evaluate the structural change of the metallocorroles.

Vibrational Spectra and Density Functional Theory Calculations of Metallo-tetra- （tert-butyl）-tetra-azaporphyrines

The infrared absorption and 514.5 nm excited Raman spectra were measured for the metallo- tetra-（tert-butyl）-tetraazaporphyrin （MT（tBu）TAP, M--Cu, Co, Ni, Zn）. The ground-state structures and vibrational spectra of MT（tBu）TAPs have been calculated at the B3LYP level of theory. The observed Raman and IR bands have been assigned based on the calculation results and by comparing with the normal metalloporphyrins. The relationship between the Raman/IR frequencies and the structures of TAP ring was investigated. The results show that the frequencies of CβCβ′ stretch （Ag）, asymmetric CaNto stretch （Ag）, and symmetric CaNto stretch （Bg） modes increase linearly with the decrease of the core-sizes of TAP ring. Among the three modes, the later two are more sensitive to the core-size change.

Study on establishment of standardized load spectrum on bogie frames of high-speed trains

Establishing structural load spectrum under actual operating conditions is a major problem in structural fatigue life analysis. This study introduces the load measuring method for the bogie frame structure. The load-measuring frame based on quasi-static can measure different load systems synchronously. The t-test method is employed to evaluate the least test time of deducing the parent distribution. In order to fit the load spectrum distribution accurately, the kernel density estimation method is employed which is based on the sample characteristics. The expansion factor method is used to deduce the maximum load. The formula of standardized load spectrum derives from the deduced maximum load, the linear factor between operating condition length and cumulative frequency and the parent distribution of each load system. The damage consistency criterion is performed by solving the objective function with constraint conditions. The calibrated damage provides a suitable representation of the real damage under actual operating conditions. By processing and analyzing the load spectrum and stress spectrum data of the measured lines, it is verified that the standardized load spectrum established in this paper is superior to the European specification and the Japanese specification in evaluating the fatigue reliability of the structure.

A new spatial coherence model and analytical coeffi cients for multi-support response spectrum combination

In this paper, a new spatial coherence model of seismic ground motions is proposed by a fitting procedure. The analytical expressions of modal combination （correlation） coefficients of structural response are developed for multi-support seismic excitations. The coefficients from both the numerical integration and analytical solutions are compared to verify the accuracy of the solutions. It is shown that the analytical expressions of numerical modal combination coefficients are of high accuracy. The results of random responses of an example bridge show that the analytical modal combination coefficients developed in this paper are accurate enough to meet the requirements needed in practice. In addition, the computational efficiency of the analytical solutions of the modal combination coefficients is demonstrated by the response computation of the example bridge. It is found that the time required for the structural response analysis by using the analytical modal combination coefficients is less than 1/20 of that using numerical integral methods.

Bispectrum Feature Extraction of Gearbox Faults Based on Nonnegative Tucker3 Decomposition with 3D Calculations

Nonnegative Tucker3 decomposition（NTD） has attracted lots of attentions for its good performance in 3D data array analysis. However, further research is still necessary to solve the problems of overfitting and slow convergence under the anharmonic vibration circumstance occurred in the field of mechanical fault diagnosis. To decompose a large-scale tensor and extract available bispectrum feature, a method of conjugating Choi-Williams kernel function with Gauss-Newton Cartesian product based on nonnegative Tucker3 decomposition（NTD_EDF） is investigated. The complexity of the proposed method is reduced from o（nNlgn） in 3D spaces to o（RiR2nlgn） in 1D vectors due to its low rank form of the Tucker-product convolution. Meanwhile, a simultaneously updating algorithm is given to overcome the overfitting, slow convergence and low efficiency existing in the conventional one-by-one updating algorithm. Furthermore, the technique of spectral phase analysis for quadratic coupling estimation is used to explain the feature spectrum extracted from the gearbox fault data by the proposed method in detail. The simulated and experimental results show that the sparser and more inerratic feature distribution of basis images can be obtained with core tensor by the NTD EDF method compared with the one by the other methods in bispectrum feature extraction, and a legible fault expression can also be performed by power spectral density（PSD） function. Besides, the deviations of successive relative error（DSRE） of NTD_EDF achieves 81.66 dB against 15.17 dB by beta-divergences based on NTD（NTD_Beta） and the time-cost of NTD EDF is only 129.3 s, which is far less than 1 747.9 s by hierarchical alternative least square based on NTD （NTD_HALS）. The NTD_EDF method proposed not only avoids the data overfitting and improves the computation efficiency but also can be used to extract more inerratic and sparser bispectrum features of the gearbox fault.

Dynamic energy spectrum and energy deposition in solid target by intense pulsed ion beams

A method for analyzing the dynamic energy spectrum of intense pulsed ion beam(IPIB) was proposed.Its influence on beam energy deposition in metal target was studied with IPIB produced by two types of magnetically insulated diodes(MID).The emission of IPIB was described with space charge limitation model,and the dynamic energy spectrum was further analyzed with time-of-flight method.IPIBs generated by pulsed accelerators of BIPPAB-450(active MID) and TEMP-4M(passive MID) were studied.The dynamic energy spectrum was used to deduce the power density distribution of IPIB in the target with Monte Carlo simulation and infrared imaging diagnostics.The effect on the distribution and evolution of thermal field induced by the characteristics of IPIB dynamic energy spectrum was discussed.