A DFT study on mechanisms of CO2 coupling with propargylic alcohols using alkali carbonates

The mechanisms of CO₂ coupling with the propargylic alcohol using alkali carbonates M₂CO₃ (M = Li, Na, K, Cs) have been investigated by means of density functional theory calculations. The calculations reveal that the target product tetronic acid (TA) is yielded through two stages: (a) the formation of the α-alkylidene cyclic carbonate (αACC) intermediate via Cs₂CO₃-mediated carboxylative cyclization of the propargylic alcohol with CO₂, and (b) the conversion of the αACC intermediate with Cs₂CO₃ to produce the cesium salt of the TA. Since the overall kinetic barriers for the two stages are comparable and affordable, the excellent chemoselectivity to the TA should be primarily originated from the high thermodynamic stability of the cesium salt of the TA. Moreover, relative to the TA, the possibility to yield the by-product acyclic carbonate can be excluded due to the both kinetics and thermodynamic inferiority. This result is different from the organic base-mediated reaction. Alternatively, our calculations predict that CsHCO₃ together generated with the cesium salt of the TA might also be an available mediating reagent for the incorporation of CO₂ with the propargylic alcohol. Compared to other alkali carbonates M₂CO₃ (M = Li, Na, K), the stronger basicity of Cs₂CO₃ and the lower ionic potential of cesium ion can raise the effective concentration of the αACC intermediate, and thus the conversion of the αACC intermediate into the cesium salt of the TA can be achieved with high yield.     

基于JAVA建立树形结构的算法优化

树形结构在程序设计过程具有非常重要的作用,但树形结构的构建相对比较复杂。通过研究设计并实现一种从普通Java对象中建立树形结构的优化算法。     

基于曼哈顿距离构建非参数Q矩阵修正方法

将被试得分、理想反应距离和被试得分异常原理相结合,并加入属性计分下的被试得分特性,开发了用于多级评分情境下属性计分曼哈顿距离法(SA-MD),在不同条件下验证了SA-MD的稳定性和适宜性.通过模拟研究和实证研究表明:(i)从逻辑推导出SA-MD用于多级评分情境下Q矩阵修正更合理;(ii)在多种条件中,SA-MD 均有较优的修正效果,适用范围更广,稳定性更高;(iii)当小样本测验进行Q矩阵修正时,使用SA-MD方法可获得更优的效果.     

A Method for Time-Series Location Data Publication Based on Differential Privacy

In the age of information sharing, logistics information sharing also faces the risk of privacy leakage. In regard to the privacy leakage of time-series location information in the field of logistics, this paper proposes a method based on differential privacy for time-series location data publication. Firstly, it constructs public region of interest(PROI) related to time by using clustering optimal algorithm. And it adopts the method of the centroid point to ensure the public interest point(PIP) representing the location of the public interest zone. Secondly, according to the PIP, we can construct location search tree(LST) that is a commonly used index structure of spatial data, in order to ensure the inherent relation among location data. Thirdly, we add Laplace noise to the node of LST, which means fewer times to add Laplace noise on the original data set and ensures the data availability. Finally, experiments show that this method not only ensures the security of sequential location data publishing, but also has better data availability than the general differential privacy method, which achieves a good balance between the security and availability of data.     

刀柄砂光处理的六轴数控抛光系统的设计

针对人工抛光刀柄的质量不稳定等问题,设计了由HUST-CNC-H6C六轴控制器为核心的一套数控抛光系统,以解决整个刀柄的砂光处理.在软件设计部分,特别加入了通过手摇轮正反转来控制程序正反运行的功能,同时也为后期的调试工作带来了方便.实践表明:该控制系统在物理样机上可对刀柄焊缝进行一次性抛光处理.     

单片机在加热炉测温中的智能应用

系统研究的是以 8位单片机 89C5 2为核心的控制系统 ,用来控制小功率的加热炉 .该加热炉的炉温范围为 0℃～ 1 0 0 0℃ ,系统主要调节温度在 80 0℃左右 ,其精度可达± 1℃ .     

NUMERICAL MODELLING OF THE SOUND FIELDS IN URBAN STREETS WITH DIFFUSELY REFLECTING BOUNDARIES

A radiosity-based theoretical/computer model has been developed to study the fundamental characteristics of the sound fields in urban streets resulting from diffusely reflecting boundaries, and to investigate the effectiveness of architectural changes and urban design options on noise reduction. Comparison between the theoretical prediction and the measurement in a scale model of an urban street shows very good agreement. Computations using the model in hypothetical rectangular streets demonstrate that though the boundaries are diffusely reflective, the sound attenuation along the length is significant, typically at 20-30 dB/100 m. The sound distribution in a cross-section is generally even unless the cross-section is very close to the source. In terms of the effectiveness of architectural changes and urban design options, it has been shown that over 2-4 dB extra attenuation can be obtained either by increasing boundary absorption evenly or by adding absorbent patches on the façades or the ground. Reducing building height has a similar effect. A gap between buildings can provide about 2-3 dB extra sound attenuation, especially in the vicinity of the gap. The effectiveness of air absorption on increasing sound attenuation along the length could be 3-9 dB at high frequencies. If a treatment is effective with a single source, it is also effective with multiple sources. In addition, it has been demonstrated that if the façades in a street are diffusely reflective, the sound field of the street does not change significantly whether the ground is diffusely or geometrically reflective.     

同步辐射讲座 第二讲 同步辐射X射线荧光及其在植物微量元素分析中的应用

比较了同步辐射（SR）X射线荧光（XRF），电子和质子激发的X射线谱，介绍了XRF谱的采集方法及数据处理方法（主要是能谱方法），智能方法的无标样（基本参数法）定量分析原理，以及近期在植物微量元素分析中得到的结果。     

对专科综合英语教学的探索与思考

综合英语教学是英语专业学习中的核心内容。文章就如何抓好专科综合英语教学中的语音基础及以学生为中心的教学模式展开探索与思考     

XY(H,Li,Na)分子基态的结构与势能函数

运用群论及原子分子反应静力学方法,推导了XY(H,Li,Na)分子基态的电子态及相应的离解极限.并采用密度泛函方法(B3LYP)和二次组态相互作用方法(QCISD)优化计算了XY(H,Li,Na)分子基态的平衡结构、振动频率和离解能.使用QCISD/6-311++G(3df,3pd)方法,对XY(H,Li,Na)分子基态进行了单点能扫描计算,采用最小二乘法拟合Murrell-Sorbie函数得到了相应的势能函数和与该基态相对应的光谱常数(Be,αe,ωe和ωexe),计算结果与实验数据符合得相当好.