Multivariate statistical analysis approach to assess groundwater quality in two selected mandals of Vizianagaram district,Andhra Pradesh,India

Groundwater quality is the major concern all over the world. Natural processes and manmade activities are the prime reasons for the contamination of available water resources. It is crucial to assess the quality of groundwater in areas surrounded by various industries. The present study was carried out to assess the groundwater quality during pre-monsoon and post monsoon seasons of 2016, in two mandals of Vizianagaram district of Andhra Pradesh via multivariate statistical analysis and water quality index method. The present work gains importance in light of the construction of proposed international airport at Bhohapuram and the existence of various industries in Pusapatirega mandal. A total of thirty-seven villages, eighteen from Bhogapuram mandal and seventeen from Pusapatirega mandal were selected for the present study. Factor analysis, linear regression analysis, correlation matrix analysis and cluster analysis tools were used to emphasize the parameters influencing quality of water in the chosen study area. From the analysis reports, it was found that the groundwater of the two mandals under investigation was strongly influenced by EC, TDS, total hardness(TH), Ca⁺², Mg⁺² and K⁺. During the two seasons under study, the water quality index value was found to be greater than 100 indicating that the water is unfit for human consumption. Concentration of Ca⁺², Mg⁺² and K⁺ were found to be beyond the permissible limits prescribed by BIS (2012). Dissolution of calcium and magnesium bearing minerals, mixing of industrial and household wastes may be the reasons for elevated concentration levels of these parameters.     

基础理论纵贯化学学科:吉林大学“统计力学与分子模拟”课程建设*

化学的基础理论的演进不断重塑着化学学科。传统的教学体系所依据的理论范式落后于现代化学理论的发展。吉林大学化学学院面向本科学生开设了“统计力学与分子模拟”课程。针对吉林大学本科学生的特点,精心安排了教学内容,通盘考虑知识体系的衔接,优化了教学方法。同时,淬炼了课程中的思政元素,从而在思想、道德、知识等3个方面进一步提升学生的综合素质。     

A pseudotargeted method based on sequential window acquisition of all theoretical spectra mass spectrometry acquisition and its application in quality assessment of traditional Chinese medicine preparation-Yuanhu Zhitong tablet

Quality control plays a key role in the application of Chinese materia medica, especially in the preparation of traditional Chinese medicine. A pseudotargeted analysis method using an ultra-high-performance liquid chromatography-quadrupole-time-of-flight-mass spectrometry that was operated in the sequential window acquisition of all theoretical spectra mode was proposed to explore the chemical markers of traditional Chinese medicine preparation. Full-scan-based untargeted analysis was applied to extract the target ions. After data preprocessing, 302 target ions were extracted and used for the subsequent sequential window acquisition of all theoretical spectra analyses. The established sequential window acquisition of all theoretical spectra-based pseudotargeted approaches exhibited good repeatability and a wide linear range. The established method was successfully applied to discover analytical markers for the Yuanhu Zhitong tablet. After multivariate statistical analysis, 94 potential markers were identified. Ten markers were annotated by matching accurate m/z and product ion information obtained from previous reports. It is clearly indicated that the pseudotargeted analysis could make a great contribution to the quality assessment of traditional Chinese medicine preparation as a newly emerging technique.     

Non-linear scission/recombination kinetics of living polymerization

Living polymers are formed by reversible association of primary units (unimers). Generally the chain statistical weight involves a factor σ < 1 suppressing short chains in comparison with free unimers. Living polymerization is a sharp thermodynamic transition for σ ≪ 1 which is typically the case. We show that this sharpness has an important effect on the kinetics of living polymerization (one-dimensional association). The kinetic model involves i) the unimer activation step (a transition to an assembly-competent state); ii) the scission/recombination processes providing growth of polymer chains and relaxation of their length distribution. Analyzing the polymerization with no chains but unimers at t = 0 , with initial concentration of unimers M ≳ M ^* (M^* is the critical polymerization concentration), we determine the time evolution of the chain length distribution and find that: 1) for M ^* ≪ M ≪ M ^*/σ the kinetics is characterized by 5 distinct time stages demarcated by 4 characteristic times t₁, t₂, t₃ and t^*; 2) there are transient regimes (t ₁ ≲ t ≲ t ₃) when the molecular-weight distribution is strongly non-exponential; 3) the chain scissions are negligible at times shorter than t₂. The chain growth is auto-accelerated for t ₁ ≲ t ≲ t ₂ : the cut-off chain length (= polymerization degree 〈n〉_w N ₁ ∝ t ² in this regime. 4) For t ₂ < t < t ₃ the length distribution is characterized by essentially 2 non-linear modes; the shorter cut-off length N₁ is decreasing with time in this regime, while the length scale N₂ of the second mode is increasing. (5) The terminal relaxation time of the polymer length distribution, t^*, shows a sharp maximum in the vicinity of M^*; the effective exponent is as high as ∼ σ^-1/3 just above M^*.     

Fitting elephants in the density functionals zoo: Statistical criteria for the evaluation of density functional theory methods as a suitable replacement for counting parameters

Counting parameters has become customary in the density functional theory community as a way to infer the transferability of popular approximations to the exchange‐correlation functionals. Recent work in data science, however, has demonstrated that the number of parameters of a fitted model is not related to the complexity of the model itself, nor to its eventual overfitting. Using similar arguments, here, we show that it is possible to represent every modern exchange‐correlation functional approximations using just one single parameter. This procedure proves the futility of the number of parameters as a measure of transferability. To counteract this shortcoming, we introduce and analyze the performance of three statistical criteria for the evaluation of the transferability of exchange‐correlation functionals. The three criteria are called Akaike information criterion, Vapnik‐Chervonenkis criterion, and cross‐validation criterion and are used in a preliminary assessment to rank 60 exchange‐correlation functional approximations using the ASCDB database of chemical data.     

单色光束的衍射度

受近期Gawhary和Severini在Opt.Lett.33,1360(2008)一文中引入的光束近轴度的启发,定义了一个独立于光束近轴度的衍射度参数来描述单色光束的衍射扩散程度,所定义的衍射度只依赖于光束的角谱分布,并可以定量比较不同光束的衍射扩散程度.     

反对称分子动力学模型中的冻结概念（英文）

给出了反对称分子动力学模型(AMD)计算的50 Me V/nucleon112Sn+112Sn反应的分析结果。该研究是反对称分子动力学模型中统计冻结概念的部分研究结果。利用自洽法结合修正的Fisher模型,提取了发射源的温度和密度分别为T=(6.1±0.2)Me V,ρ/ρ0=0.69±0.03。通过与AMD模型计算的系统在时间演化过程中的最大密度比较,得出碎片发射源的密度远小于系统的最大密度。利用自洽法提取的温度和密度与35 Me V/nucleon的40Ca+40Ca反应系统及40 Me V/nucleon的64Zn+112Sn反应系统所提取的温度和密度非常接近。该结果表明反对称分子动力学模型中,系统在中等质量碎片形成时刻处于统计冻结体积。     

大学物理实验中用坐标纸作图的规范性

大学物理实验中,作图法是数据处理中比较重要的一种方法,用坐标纸作图是数据处理训练的必要途径,但目前不少学生手工作图并不规范。总结出作图法的6条基本规则,并通过实验数据作图的实例,分析学生较为常见的手工作图不规范表现,并提出相应的教学建议。     

Mode-coupling assisted electron accelerations by a plasma wave

The acceleration of electrons by a plasma wave in the presence of density ripple in plasma has been investigated. Plasma density ripple can excite higher harmonics of different phase velocities of the fundamental plasma wave. The combined role of the different harmonics of the plasma wave contributes significantly in electrons energy gain during acceleration by the fundamental plasma wave. Our calculation shows that the plasma electrons gain considerable energy during the acceleration by the plasma waves in the presence of a density ripple in plasma. The initial electron energy and the ripple density play an important role for the acceleration of an electron.     

以“偏光显微镜观察高聚物的球晶”为例的高分子物理实验项目改革

本文对高分子物理实验教学改革进行了思考,提出实验项目的建设应当成为实验教学改革的核心,而实验项目的改革不应当局限在将最新的科研成果引入到实验教学中。以"偏光显微镜观察聚合物的球晶"这一传统实验为例,更为有效的办法可以是通过系统化的设计扩展实验项目内容,注重实验项目实施过程中多知识点的串联以及实验结果获取过程的思维过程培养,从而将传统的验证性实验项目转化为综合性实验项目,有力提升实验教学的效果。