Investigation of hydrogen bonding in neat dimethyl sulfoxide and binary mixture (dimethyl sulfoxide + water) by concentration-dependent Raman study and ab initio calculation

In this study,our vibrational spectroscopic analysis is made on hydrogen-bonding between dimethyl sulfoxide and water comprises both experimental Raman spectra and ab initio calculations on structures of various dimethyl sulfoxide/water clusters with increasing water content.The Raman peak position of the v(S=O) stretching mode of dimethyl sulfoxide serves as a probe for monitoring the degree of hydrogen-bonding between dimethyl sulfoxide and water.In addition,the two vibrational modes,namely,the CH 3 symmetric stretching mode and the CH 3 asymmetric stretching mode have been analysed under different concentrations.We relate the computational results to the experimental vibrational wavenumber trends that are observed in our concentration-dependent Raman study.The combination of experimental Raman data with ab initio calculation leads to a better knowledge of the nature of the hydrogen bonding and the structures of the hydrogen-bonded complexes studied.     

光在突变介质界面传输特性的FDTD方法研究

利用时域有限差分(FDTD)方法,结合Matlab编程,研究了光在突变介质界面的反射、透射与干涉.研究改变边界位置介电系数的变化率、连续性等,对反射光强的影响;调整薄膜厚度、电磁参数等,实现了对光干涉现象的动态建模.FDTD方法能够获得电磁场的时域数值解,可以直接进行动态演示;同时,运用FDTD方法可以通过改变介质结构,电磁参数等构筑计算机试验,真正实现让学生自己动手,去观察,去发现隐藏在物理表象下的物理本质.     

基于贝叶斯极值估计的商业银行内部欺诈风险度量研究

内部欺诈风险是我国商业银行面临的一个重大风险来源。本文针对内部欺诈具有的低频率高损失的特点,采用不同分布分段刻画其损失统计分布规律,对于低于和高于门限值的样本点,采用Box-Cox变换和全Paretian分布模型进行分析,然后采用贝叶斯估计对全Paretian分布模型的参数进行估计,接着在此基础上对建立了一个内部欺诈风险度量模型,然后使用所构建的风险度量模型对操作风险在险风险值、经济资本和最大可能损失进行了测算,最后提出了防范操作风险的政策建议。     

中红外光谱检测不同浓度乙醇柴油性能指标

利用中红外光谱和化学计量学实现了对乙醇柴油各项性能指标的定量分析。实验样品96个,为32种不同浓度的乙醇柴油溶液。采用S-G平滑、MSC、微分处理(1stD和2ndD)、SNV等四种方法对光谱数据进行预处理,并结合八种波段筛选方法(UVE,CARS,SPA,RPLS,UVE-SPA,UVE-CARS,SPA-CARS,UVE-SPA-CARS)对乙醇柴油MIR光谱数据进行处理,分别建立乙醇柴油密度、粘度、乙醇含量的PLSR模型,得出以下主要结论：综合比较八种变量筛选方法,发现UVE-SPA-CARS-PLS对乙醇含量的建模效果最好,模型预测集的R_p和RMSEP分别为0.978 1和0.825 5。变量筛选较原始光谱建立的模型来说,不仅模型输入数量减少,预测效果也有所提高。     

延迟片法测量光学玻璃电流传感头线性双折射

测量光学传感头内线性双折射的大小对于提高光学电流传感器的性能有重要意义.本文报告了一种测量光学玻璃电流传感头线性双折射的新方法,以琼斯矩阵为数学工具给出了对该方法的理论分析及测量不确定度分析,并用实验方法给出了应用实例.此方法的主要优点是弥补了以前报告测量方法的不足,即无法唯一地确定光学玻璃电流传感头线性双折射的大小.本方法采用的光路所用元件容易获得且测量结构简单实用.     

二维二氧化硅改性聚环氧乙烷基固态聚合物电解质用于增强锂离子电池性能

通过改性由酸蚀二维蛭石制备的二维二氧化硅,得到带正电荷的二维介孔二氧化硅(PSN⁺)纳米片,并将PSN⁺用作聚环氧乙烷(PEO)基固体聚合物电解质(SPEs)的填料。由于PSN⁺具有丰富的正电荷,PSN⁺与锂盐解离的阴离子能够有效结合,从而促进锂离子的运输,获得较好的锂离子转移数。在50 ℃时,基于PSN⁺的SPEs表现出较高的离子电导率(7.5×10^-5 S·cm^-1),锂离子迁移数为0.30,稳定电压窗为4.41 V。因此,组装后的LiFePO₄锂电池在50 ℃、0.2C下具有优异的初始放电比容量(155.7 mAh·g^-1),在循环100次后容量保持率为97.1%。     

溶剂密度对β胡萝卜素拉曼散射截面的影响

测量了含有9个CC共轭双键的链状多烯类生物分子β胡萝卜素在9种溶剂中的紫外—可见吸收和拉曼光谱.结果表明,β胡萝卜素C—C,CC键拉曼散射截面随溶剂体密度增加而线性增加,其机理是β胡萝卜素分子在体密度大的溶剂中受浮动干扰小,分子结构有序性高,π电子离域扩展,产生强的相干弱阻尼CC键振动,而产生大的拉曼散射截面.密度对分子拉曼散射截面影响研究还没见过报道,本文为多烯类链状分子的光散射理论研究提供了实验线索,也对多烯类链状分子性能研究及光电器件研制有参考价值. 关键词： 拉曼散射截面 多烯分子 吸收光谱 分子结构有序     

Diffraction grating single-shot correlation system for measurement of picosecond laser pulses

We study and experimentally demonstrate a sensitive single-shot correlation system in which only a diffraction grating is used to produce a transverse time delay (TTD) in the reference pulse.The mechanism of the TTD introduced by the grating and the formation of the relative time delay (RTD) in the noncollinear correlation system are analyzed in detail.By using our system,we successfully measured the temporal duration of picosecond laser pulses,and a time resolution of ～0.047 ps is obtained at 1047 nm.The impact of the grating dispersion and the second harmonic beam walk-off effect on the measurement are considered.     

Phase mismatching analysis of third-harmonic generation in BBO crystal

<正>Phase mismatching for third-harmonic generation(THG) in barium metaborate(BBO) crystal is investigated in detail.Upon using BBO crystal in the TypeⅠ(oo→e) scheme,in the two independent planes (principal section of the crystal and the plane normal to principal section),when the input second-harmonic beam deviates from the expected direction,phase mismatching occurs and the angle deviation produces different effects on the conversion efficiency.We numerically simulate these two cases of phase mismatching and identify the relation between the conversion efficiency and the deviation angle in the air.The computational results indicate that the phase matching tolerance in the principal section is 0.2°(in the air),while the phase matching tolerance in the plane normal to principal section is 4.5°(in the air).After conducting a lab experiment,the results agree perfectly with the computational results,indicating that the deviation angle in the principal section has a greater effect on the conversion efficiency.     

扶手椅型缺陷硫化钼纳米带电子性质的第一性原理计算

基于密度泛函理论的第一性原理计算,研究了含空位缺陷的扶手椅型二硫化钼纳米带的电子性质.发现缺陷会导致纳米带结构稳定性降低,单空位钼缺陷和三空位缺陷使得纳米带从半导体变成金属性,而单空位硫缺陷和两种双空位缺陷仅减小纳米带的带隙;电子态密度和能带的本征态表明缺陷纳米带费米能级附近的杂质态主要是缺陷态的贡献.研究了四类半导体性质的纳米带带隙与宽度的关系,对于完整的纳米带,带隙随宽度以3为周期振荡变化;而引入空位缺陷后,纳米带的带隙振荡不再具有周期且振荡幅度变小.同时发现,当缺陷的浓度变小后,缺陷仅使纳米带的带隙减小,不会使其变为金属性.这些结果有望打开其在新型纳电子器件中的应用潜能.