HeICl络合物的振动预离解：含时黄金规则波包研究

用含时黄金规则波包法计算了ＨｅＩＣｌｖａｎ ｄｅｒ Ｗａａｌｓ络合物分子的振动了解寿命和离解碎片ＩＣｌ的终转动态分布。并与实验和其他理论计算帮了比较。波包计算所用的总传播时间实际上是解离碎片在振动退激发绝热势能面上的滞留时间。终态相互作用对终转动态分布起着决定性作用。并预言了ＨｅＩＣｌ终转动态分布对振动态的依赖。     

基于光时域反射技术与缠绕式光纤传感阵列的结构状态监测方法

提出了一种新颖的、利用多模光纤缠绕钢绳式的传感阵列网络, 对智能材料与结构的受力、应变等状态参量进行了监测和估计, 并采用了光时域反射技术实时处理并行分布式传感信号, 给出了测试数据、识别结果     

基于光时域反射技术与缠绕式光纤传感陈列的结构状态监测方法

提出了一种新颖的、利用多模光纤缠绕钢绳式的传感阵列网络,对智能材料与结构的受力、应变等状态参量进行了监测和估计,并采用了光时域反射技术实时处理并行分布式传感信号,给出了测试数据、识别结果.     

基于多重分形去趋势波动分析法的交通流多重分形无标度区间自动识别方法

无标度区间是时间序列在统计意义上存在分形自相似性的尺度范围,是交通流多重分形特征研究中的重要组成部分.为解决交通流多重分形研究中多重分形去趋势波动分析法(multi-fractal detrended fluctuation analysis,MF-DFA)缺乏有效识别无标度区间方法的问题,本文在分析算法过程中交通流波动函数对数曲线突变点性质的基础上,结合传统无标度区间识别方法的构建思想,建立基于MF-DFA算法的无标度区间自动识别方法.以北京市二环快速路外环方向的部分道路为例开展实例研究,通过与传统无标度区间识别方法的结果对比,验证新方法的有效性.研究结果表明:本文方法能自动识别交通流多重分形无标度区间,且稳定性好;案例研究可知交通流短时间内波动较小、自相似性较强,随着研究时间段变长、交通流波动逐渐变大,自相似性逐渐消失,进一步解释了交通流无标度区间的有限性.     

基于遗传算法的同步感应线圈发射装置参数优化

发射速度和能量转换效率是同步感应线圈型电磁发射装置（SICEML）最重要的两项指标。驱动线圈和电枢的结构参数、驱动线圈匝数以及电枢初始触发位置都会对这两项指标产生影响。以上述参数为变量,以发射速度和能量转换效率之积为目标函数,引入遗传算法对单级SICEML参数进行了优化设计,并利用有限元软件进行了仿真验证。结果表明：在储能与发射装置总体体积不变的前提下,优化后的系统效率由5.38%提高到13.6%,出口速度由38 m/s提高到61 m/s,系统性能得到明显改善。利用单级SICEML样机进行了堵驻试验,结果与仿真结果吻合较好,验证了本文提出的遗传算法的可行性。     

2-巯基-5-甲基苯并咪唑振动光谱的密度泛函理论研究

本文选用密度泛函理论中的B3LYP杂化泛函,在B3LYP/6-311++G(d, p)水平下,优化了2-巯基-5-甲基苯并咪唑分子(MMBI)的结构,优化结果表明,2-巯基-5-甲苯并咪唑分子是一个近平面结构.通过频率计算,获得了2-巯基-5-甲基苯并咪唑分子(MMBI)的拉曼光谱,并和实验获得的拉曼光谱图进行了对比,实验和理论计算获得的拉曼光谱图基本上是一致的,表明本文选取的DFT理论计算方法是可靠的.结合VEDA4软件对2-巯基-5-甲基苯并咪唑分子的拉曼谱带简正振动模式进行了指认.此外,分析并讨论了2-巯基-5-甲基苯并咪唑分子(MMBI)前线轨道,HOMO和LUMO轨道能级差为4.51 eV,电子有从HOMO跃迁到LUMO的趋势.采用含时密度泛函理论(time dependent density functional theory, TDDFT)对2-巯基-5-甲基苯并咪唑分子(MMBI)的激发态进行了计算分析,计算结果表明乙醇溶剂中2-巯基-5-甲基苯并咪唑分子(MMBI)理论计算的吸收波长为226 nm, 288 nm.对研究2-巯基-5-甲基苯并咪唑分子的性质,提供了理论...     

Pressure dependence of the thermal stability in LiMn2O4

Structural stability in terms of the decomposition temperature in LiMn₂O₄ was systematically investigated by a series of high-temperature and high-pressure experiments.LiMn₂O₄ was found to have structural stability up to 5 GPa at room temperature.Under ambient pressure,the compound decomposed at 1300℃.The decomposition temperature decreased with increasing pressure,yielding more complex decomposed products.Below the decomposition temperature,the crystal structure of LiMn₂O₄ varied with pressure.The presented results in this study offer new insights into the thermal and pressure stability of LiMn₂O₄ materials as a cathode for lithium-ion batteries that can operate under extreme conditions.Therefore,these findings may serve as a useful guide for future work for improving lithium-ion batteries.     

Colorimetric Detection of Fe(II) and Co(II) by Using Terpyridine-Based Derivative

Journal of Applied Spectroscopy - A multi-ion chromogenic sensor based on a terpyridine moiety was developed for the semiquantitative, visual, and sensitive speciation analysis of Fe2+ and Co2+...     

Ultrasound-assisted extraction of phillyrin from Forsythia suspensa

Forsythia suspensa (Thunb.) Vahl is one of the most widely used traditional Chinese medicines, and possesses important biological activities, such as antibacterial, antiviral, anti-inflammatory and antioxidant activities. Phillyrin is the main bioactive component of Forsythia suspensa. In this paper, ultrasound-assisted extraction of phillyrin from Forsythia suspensa was studied with HPLC-photodiode array detection. Effects of several experimental parameters, such as type and concentration of extracting solvent, ratio of liquid to material, extraction temperature, and time of sonication on extraction efficiencies of phillyrin from Forsythia suspensa were evaluated. The optimal extraction conditions were 1g plant sample with 10 ml of 20% methanol and the extraction for 60 min at 60°C under ultrasonic irradiation. Under the optimum conditions, the yield of phillyrin was 0.713±0.009 mg/g. The results indicated that the ultrasound-assisted extraction is a very useful method for the extraction of important phytochemicals from plant materials.     

Omni-directional mirror for visible light based on one-dimensional photonic crystal

The omni-directional reflection characteristics of one-dimensional photonic crystals composed of Ta 2 O 5 /MgF 2 multi-quantum well (MQW) are studied using the transfer matrix method. An omni-directional reflector consisting of three and four Ta 2 O 5 /MgF 2 MQWs is investigated. Results show that the photonic band gap of the photonic crystal composed of three and four Ta 2 O 5 /MgF 2 MQWs, which are within the wavelength ranges of 402–712 and 412–1,023 nm, respectively, could cover the entire visible region. The relationship among the width of the band gap, its location, reflectivity rate, and incident angle of the incident light is analyzed. The optimal structural parameters of the MQW of the omni-directional reflector in the visible region are also calculated. The calculations provide a guide for the design of omni-directional reflection devices in the visible region.