Coordinating Ability of Anions,Solvents, Amino Acids,and Gases towards Alkaline and Alkaline-Earth Elements,Transition Metals,and Lanthanides

After briefly reviewing the applications of the coordination ability indices proposed earlier for anions and solvents toward transition metals and lanthanides, a new analysis of crystal structures is applied now to a much larger number of coordinating species: anions (including those that are present in ionic solvents), solvents, amino acids, gases, and a sample of neutral ligands. The coordinating ability towards s-block elements is now also considered. The effect of several factors on the coordinating ability will be discussed: (a) the charge of an anion, (b) the chelating nature of anions and solvents, (c) the degree of protonation of oxo-anions, carboxylates and amino carboxylates, and (d) the substitution of hydrogen atoms by methyl groups in NH₃, ethylenediamine, benzene, ethylene, pyridine and aldehydes. Hit parades of solvents and anions most commonly used in the areas of transition metal, s-block and lanthanide chemistry are deduced from the statistics of their presence in crystal structures.     

QUANTIS: Data quality assessment tool by clustering analysis

Automatically generated kinetic networks are ideally validated against a large set of accurate, reproducible, and easy-to-model experimental data. However, although this might seem simple, it proves to be quite challenging. QUANTIS, a publicly available Python package, is specifically developed to evaluate both the precision and accuracy of experimental data and to ensure a uniform, quick processing, and storage strategy that enables automated comparison of developed kinetic models. The precision is investigated with two clustering techniques, PCA and t-SNE, whereas the accuracy is probed with checks for the conservation laws. First, the developed tool processes, evaluates, and stores experimental yield data automatically. All data belonging to a given experiment, both unprocessed and processed, are stored in the form of an HDF5 container. The demonstration of QUANTIS on three different pyrolysis cases showed that it can help in identifying and overcoming instabilities in experimental datasets, reduce mass and molar balance closure discrepancies, and, by evaluating the visualized correlation matrices, increase understanding in the underlying reaction pathways. Inclusion of all experimental data in the HDF5 file makes it possible to automate simulating the experiment with CHEMKIN. Because of the employed InChI string identifiers for molecules, it is possible to automate the comparison experiment/simulation. QUANTIS and the concepts demonstrated therein is a potentially useful tool for data quality assessment, kinetic model validation, and refinement.     

On the use of edge cracked short bend beam specimen for PMMA fracture toughness testing under mixed-mode I/II

In this paper an inclined edge cracked short beam specimen subjected to symmetric three-point bend loading was designed and examined for conducting mixed-mode I/II fracture toughness experiments. The aspect ratio (i.e. length to width ratio) and the loading span distance are considered much lower than the other conventional cracked bend beam samples. Crack tip parameters such as stress intensity factors and T-stress were computed numerically for this specimen by several finite element analyses and it was demonstrated that the specimen is able to produce full combinations of mode I and II including pure mode II. The practical capability of the short bend beam specimen was studied experimentally by conducting a set of mixed-mode fracture tests on PolymethylMethacrylate (PMMA) as a well-known model brittle material. The critical stress intensity factors, the direction of fracture kinking and the path of fracture trajectory were investigated both experimentally and theoretically using two stress and strain-based fracture criteria. The fracture toughness of tested PMMA was decreased by moving towards mode II case due to the effect of T-stress on the fracture mechanism of the short bend beam specimen.     

应用化学综合创新实验:铜纳米粒子催化硝基化合物还原反应的设计*

以较前沿的科研成果为基础设计了一个针对应用化学专业本科生的综合创新性实验--铜纳米粒子制备及催化硝基化合物还原反应的性能测试。实验内容包括一定粒径大小的铜纳米粒子的制备及表征,铜纳米粒子催化硝基芳烃还原的研究及催化剂的循环使用次数的考察等。本实验不仅可以锻炼学生的基本实验操作技能,同时训练学生对涉及到的仪器测试及结果进行合理分析,有助于提高学生的实验兴趣及动手能力,对培养学生的创新意识和团队协作精神也大有裨益。     

针对连续变化法测定络合物稳定常数实验中可能出现的设计缺陷的讨论

连续变化法测定络合物组成和稳定常数是大学化学中的经典学生实验。但针对1：2和1：3的络合反应，实验教科书的设计中可能出现数据点过少也就是溶液配制过少的问题。如果按照要求配制溶液，由于没有完全反应的混合溶液，而其他混合溶液给出的数据又都呈良好的线性，就缺少了用来估算曲线的数据点，结果是，将没有足够的数据对稳定常数进行估算。对这种可能出现的数据点过少的实验设计的原因、结果和解决方法进行了探讨。     

一类综合评价指数编制路径及案例

综合评价指数是一种广义上的统计指数,在讨论了综合评价指数与一般统计指数不同的基础上,引述了综合评价指数一般编制步骤并详细分析研究了综合评价指数编制过程中的权重确定,提出了基于等权设计思想的加权修正综合评价指数编制方法,最后以甘肃省装备制造产业为例进行了展示.     

大学化学本科教学中综合化学实验的设计——锂离子电池制作

将CR2032型锂离子电池的制作及电化学性能测试实验设计为大学化学本科生的综合实验并将其应用于本科教学中，建立起基于锂离子电池用正极材料的合成、表征、电极制备及电池组装和性能测试的综合性开放实验。实验以无机材料制备为实验基础，以电化学原理为理论基础，通过文献查阅、确立合成路线、材料制备及表征、锂离子电池制作与测试等多项综合实验内容，使学生了解目前常见的正极材料种类、合成方法、电池的基本结构以及电池性能的测试方法。在教学过程中以学生主动探索为主体，培养学生的科学探究素养，锻炼学生查阅文献、自主设计实验和合作开发的能力。     

Analytical QbD-based systematic bioanalytical HPLC method development for estimation of quercetin dihydrate

The current work entails development of rapid, sensitive, and inexpensive high-performance liquid chromatographic method of quercetin dihydrate using the quality by design approach. Quality target method profile was defined and critical analytical attributes (CAAs) were earmarked. Chromatographic separation was accomplished on a C₁₈ column using acetonitrile and ammonium acetate buffer (35:65) %v/v (containing 0.1% acetic acid, pH 3.5) as mobile phase at 0.7?mL/min flow rate with UV detector at 237?nm. Screening studies using fractional factorial design revealed that organic modifier, injection volume, column temperature, and buffer strength have significant influence on method CAAs, namely, peak area, retention time, and peak tailing. The critical method parameters were systematically optimized using Box–Behnken design. Response surface mapping was used along with numerical optimization and desirability function for identifying the optimal chromatographic conditions. Linearity was observed in the drug concentration ranging between 2 and 50?µg/mL. Accuracy analysis revealed mean % recovery between 93.6 and 96.2%, while precision study revealed mean % recovery between 93.7 and 96.5%. Limits of detection and quantification of the developed method were found to be 12.1 and 36.6?ng/mL. Overall, the studies construed successful development of chromatographic method of quercetin with enhanced method performance.     

数学建模思想渗入大学数学课堂教学的试验研究

以高等数学课堂教学为例,通过科学试验的方法分析数学建模思想渗入大学数学课堂教学对学生学习的影响力。通过精心设计教学试验,采集大量试验数据进行建模分析,结果表明,数学建模思想渗入高等数学课堂教学会对学生的学习产生积极影响,值得推广并长期坚持。     

Fabrication and Optimization of Poly(vinyl alcohol)/Zirconium Acetate Electrospun Nanofibers Using Taguchi Experimental Design

This paper presents an investigation regarding poly(vinyl alcohol)/zirconium acetate (organic–inorganic) (PVA/Zrace) nanofibers prepared by electrospinning which could be used as a precursor for fabricating ceramic metal oxide nanofibers. The effect of some processing variables, including polymer solution concentration, tip to collector distance and applied voltage of electrospinning, and the amount of Zrace and their interactions, on the diameter of the nanofibers were studied. Taguchi experimental design and a statistical analysis (ANOVA) were employed and the relationship between experimental conditions and yield levels determined. It was concluded that to obtain a narrow diameter distribution as well as maximum fiber fineness, a polymer concentration of 10 wt%, tip to collector distance of 18 cm and applied voltage of 20 kV variables were the optimum. Furthermore, it was also concluded that the ratio of Zrace (6 g) to PVA solution (10% wt) played an important role for achieving the minimum fiber diameter. Under these optimum conditions, the diameters of the electrospun composite fibers ranged from 86 nm to 381 nm with a diameter average of 193 nm. The experiments were done with Qualitek-4 software with “smaller is better” as the quality characteristics. The optimized conditions showed an improvement in the fibers diameter distribution and the average fibers diameter showed good resemblance with the result predicted using the Taguchi method and the Qualitek-4 software. The ANOVA results showed that all factors had significant effects on the fibers diameter and distribution, but the effect of PVA concentration and zirconium acetate were more significant than the other factors.