Rotational spectra, conformational structures, and dipole moments of thiodiglycol by jet-cooled FTMW and ab initio calculations

The rotational spectra of three low-energy conformers of thiodiglycol (TDG) (HOCH₂CH₂SCH₂CH₂OH) have been measured in a molecular beam using a pulsed-nozzle Fourier-transform microwave spectrometer. To determine the likely conformational structures with ab initio approach, conformational structures of 2-(ethylthio)ethanol (HOEES) (CH₃CH₂SCH₂CH₂OH) were used as starting points together with the consideration of possible intramolecular hydrogen bonding in TDG. Three lower-energy conformers have been found for TDG at the MP2=Full/6311G** level and ab initio results agree nicely with experimentally determined rotational constants. In addition, Stark measurements were performed for two of the three conformers for dipole moment determinations, adding to our confidence of the conformational structure matches between experimental observations and ab initio calculations. Of the three lower-energy conformers, one displays a compact folded-like structure with strong hydrogen bonding between the two hydroxyl groups and the central sulfide atom. Two other conformers have relatively open chain-like structures with hydrogen bonding between each of the hydroxyl groups to the central sulfur atom, of which one has pure b-type dipole moment according to the ab initio results.     

Fourier transform spectroscopy of CH3OH: rotation-torsion-vibration structure for the CH3-rocking and OH-bending modes

High-resolution Fourier transform spectra of CH₃OH have been investigated in the infrared region from 930 to 1450 cm⁻¹ in order to map the torsion-rotation energy manifolds associated with the ν₇ in-plane CH₃ rock, the ν₁₁ out-of-plane CH₃ rock, and the ν₆ OH bend. Upper-state term values have been determined from the assigned spectral subbands, and have been fitted to power-series expansions to obtain substate origins and effective B-values for the three modes. The substate origins have been grouped into related families according to systematic trends observed in the torsion-vibration energy map, but there are substantial differences from the traditional torsional patterns. There appears to be significant torsion-mediated spectral mixing, and a variety of “forbidden” torsional combination subbands with |Δυ_t|>1 have been observed, where υ_t denotes the torsional quantum number (equivalent to υ₁₂). For example, coupling of the (υ₆,υ_t)=(1,0) OH bend to nearby torsionally excited (υ₇,υ_t)=(1,1) CH₃-rock and (υ₈,υ_t)=(1,1) CO-stretch states introduces (υ₆,υ_t)=(1,0)←(0,1) subbands into the spectrum and makes the ν₇+ν₁₂−ν₁₂ torsional hot band stronger than the ν₇ fundamental. The results suggest a picture of strong coupling among the OH-bending, CH₃-rocking, and CO-stretching modes that significantly modifies the traditional energy structure and raises interesting and provocative questions about the torsion-vibration identity of a number of the observed states.     

Rijke-ZT型脉动燃烧器的频率特性研究

对基于Higgins-Rijke热声现象的Rijke-ZT型无阀自激脉动燃烧器计及工质温度分布的频率特性进行了实验研究,推导了计算频率的公式。研究表明,这种类型的脉动燃烧器的频率不仅与燃烧器的形状和尺寸有关,而且与燃烧器内热气体温度分布有关。     

Structural Stability of CaCuMn6O12 under High Pressure and Low Temperature

In situ high pressure energy-dispersive x-ray synchrotron radiation diffraction and resistance experiments are carried out on CaCuMn6O12. Its crystal structure is stable in the measured pressure range. The equation of state of CaCuMn6O12 is obtained from the V/Vo - P relationship （V and Vo are the volumes at pressure P and at atmosphere）. The bulk modulus Bo is calculated based on the Birch-Murnaghan equation. Low temperature x-ray diffraction shows no phase transition occurring down to 160K.     

Structural Change in Au^3＋-Doped BK7 Glass Irradiated by Femtosecond Laser

We report on structural change in an Au^3＋-doped BK7 glass irradiated by an infrared femtosecond laser at 800 nm. A grating structure is inscribed in the glass sample. The glass sample is then annealed at various temperatures. Structural change of the grating is observed by an optical microscope. Absorption spectra indicate that colour centres are induced after the laser irradiation, and they decrease with increasing annealing temperature. Au nanoparticles are precipitated at high temperatures （≥ 600℃）. The mechanisms of the phenomena are discussed.     

上层大气中铁质流星尾迹的紫外光谱模拟

基于 Sparrow理论 ,计算了海拔 90— 95 km高空的不同初始地心坐标速度的典型铁质流星的有效温度 ,获得初速 72 km/ s的该类流星尾迹主要成分的粒子数密度 ,以 Cloudy程序模拟了该流星尾迹的 2 0 0—4 0 0 nm波段紫外辐射 ,给出了若干预期的强谱线的相对强度     

平板混合层流动中两相脉动关联矩的大涡模拟

在气粒两相平板混合层流动中,对气相流动采用大涡模拟,对颗粒相流动采用轨道模拟,研究了两相脉动关联矩。由两相各自瞬时速度出发可以直接获得两相脉动关联矩的统计结果。模拟获得的颗粒相一阶矩、二阶矩以及两相脉动关联矩与实验结果定量符合,表明基于细观模拟是不通过模型获得和研究两相脉动关联矩的可行途径。     

A Hyperchaotic Attractor Coined from Chaotic Lü System

We report a new hyperchaotic attractor coined from the chaotic Lü system by using a state feedback controller. Theoretical analyses and simulation experiments are conducted to investigate the dynamical behaviour of the proposed hyperchaotic system     

基于光谱分析的重载车辆变速箱可靠性评估方法研究

润滑油光谱分析是变速箱磨损状态监测的重要手段。以某重载车辆变速箱台架试验中润滑油原子发射光谱分析得到的元素成分含量检测数据为基础,通过相关性分析和磨损机理分析确定了能够反映整机磨损状态和失效特点的金属元素,并对补油、换油后的光谱检测数据进行了修正,将变速箱试验过程中特征金属元素的含量随试验时间的变化规律表示为线性函数的形式。然后,综合考虑检测数据的时序规律与离散性,利用不同时刻光谱检测数据的正态分布均值和标准差进行变速箱可靠性评估,进一步讨论了失效阈值对可靠性评估结果的影响。研究表明,重载车辆变速箱润滑油中的Cu元素浓度与其他金属元素浓度的相关性较高、绝对值较大,既能够反映变速箱整体磨损状态,又便于检测,利用多个试验样本的润滑油Cu元素浓度光谱检测时序数据,可以对重载车辆变速箱进行可靠性评估;若失效阈值取定值,则失效阈值越大,同一时刻变速箱的可靠度越高;若失效阈值取随机分布,则失效阈值的离散度越大,可靠度随时间延长而降低的趋势越缓慢。当可靠度R大于0.9时,失效阈值的均值对可靠性评估结果的影响十分显著,同一时刻变速箱的可靠度随失效阈值标准差的增大而降低。将光谱分析与概率统计学结合进行变速箱可靠性评估方法研究,扩展了光谱分析技术的应用范围,具有创新性。