钨中空位及其团簇的能量学和动力学性质参数

在总结前人钨中空位及其团簇的能量学和动力学行为的研究成果基础上，采用第一性原理方法系统计算了钨中空位及其团簇的结合能和扩散能垒。研究发现，交换关联泛函PW91和PBE较PBEsol、AM05和LDA更适合用于计算钨空位的能量学性质。基于第一性原理计算结果对文献中单空位形成能、双空位作用性质等争议性问题进行了讨论，并对钨经验势进行了评估。研究结果表明，钨中孤立单空位间总是相互排斥，而空位团簇（V_n>3）对单空位具有很强的吸引作用，其结合能随着所含空位个数增多呈现波动性增大的趋势。空位团簇稳定结构可通过最小化Wigner-Seitz表面积来确定，其结合能与V_n与V_n-1之间的Wigner-Seitz面积之差呈正比。     

Evaluation of atmospheric galvanic aluminum corrosion in electrical transmission towers at different sites in the Valparaíso region,Chile. Wire-on-Bolt Test (CLIMAT)

This study evaluates environmental aggressiveness and atmospheric galvanic corrosivity categories in Chile (Classification of Industrial and Marine ATmospheres test) by installing bolts in electrical transmission towers in the Valparaiso region across four exposure sites: Playa Ancha, San Sebastián, Las Vegas, and San Felipe. Classifications of marine corrosion index (MCI), industrial corrosion index (ICI), and atmospheric corrosion index (ACI) used different galvanic couples: aluminum/steel for MCI, aluminum/copper for ICI, and aluminum/polyethylene for ACI. Corrosion indices varied by season (summer, autumn, winter, and spring), for which couples were exchanged every 3 months. Intraseason variation depended mainly on the meteorochemical variables of the zone, the Cl⁻/SO₂ ratio, and the presence of general and pitting corrosion in the aluminum. The results indicate that, regardless of environmental condition, the aluminum in Al/steel (MCI) and Al/copper (ICI) couples presented a higher corrosion rate than when not forming a galvanic couple (ACI). Moreover, under higher environmental chloride, these differences increase. The Playa Ancha station presented the highest ACI.     

氯乙烯变温吸附装置的研究

介绍了采用变温吸附技术对氯乙烯进行干燥脱水的工艺流程及运行效果,阐述了变温吸附装置运行过程中出现的问题及相应的解决方法。     

Two Methods,One Goal: Structural Differences between Cocrystallization and Crystal Soaking to Discover Ligand Binding Poses

In lead optimization, protein crystallography is an indispensable tool to analyze drug binding. Binding modes and non-covalent interaction inventories are essential to design follow-up synthesis candidates. Two protocols are commonly applied to produce protein–ligand complexes: cocrystallization and soaking. Because of its time and cost effectiveness, soaking is the more popular method. Taking eight ligand hinge binders of protein kinase A, we demonstrate that cocrystallization is superior. Particularly for flexible proteins, such as kinases, and larger ligands cocrystallization captures more reliable the correct binding pose and induced protein adaptations. The geometrical discrepancies between soaking and cocrystallization appear smaller for fragment-sized ligands. For larger flexible ligands that trigger conformational changes of the protein, soaking can be misleading and underestimates the number of possible polar interactions due to inadequate, highly impaired positions of protein amino-acid side and main chain atoms. Thus, if applicable cocrystallization should be the gold standard to study protein–ligand complexes.     

Metallocene QACs: The Incorporation of Ferrocene Moieties into monoQAC and bisQAC Structures

Inspired by the incorporation of metallocene functionalities into a variety of bioactive structures, particularly antimicrobial peptides, we endeavored to broaden the structural variety of quaternary ammonium compounds (QACs) by the incorporation of the ferrocene moiety. Accordingly, 23 ferrocene-containing mono- and bisQACs were prepared in high yields and tested for activity against a variety of bacteria, including Gram-negative strains and a panel of clinically isolated MRSA strains. Ferrocene QACs were shown to be effective antiseptics with some displaying single-digit micromolar activity against all bacteria tested, demonstrating yet another step in the expansion of structural variety of antiseptic QACs.     

Improving water retention of chicken breast meats by CaCl2 combined with pulsed electric fields

Frozen poultry meat is the most widely consumed animal-based food. However, water loss often leads to quality loss of poultry meat. Therefore, the present study sought to investigate the combined effect of calcium chloride (CaCl₂) and pulsed electric fields (PEF) treatment on chicken breast meats and the mechanisms underlying protein degradation. The results showed that the synergistic effect was superior to the single treatment. Compared with the untreated group, the combination of CaCl₂ and PEF increased water holding capacity of chicken breast meats by 16.61% and decreased cooking loss by 28.93%. Low-field nuclear magnetic resonance (LF-NMR) results indicated that the synergistic treatment promoted water molecules' binding capacity in myofibrils of poultry meat, which exhibited higher immobilised water. Additionally, the combination of CaCl₂ and PEF led to increased degradation of proteins of high-molecular weight and surface hydrophobicity of myofibrillar protein. Furthermore, the extension of the protein molecule and microenvironmental changes promoted interaction between protein and water. In conclusion, the synergistic treatment of CaCl₂ and PEF enhanced water retention and improved physicochemical properties of the myofibrillar protein in chicken breast meats.     

卡尔费休法测定液态氯乙烯中水含量的研究

采用卡尔费休法测定了液态氯乙烯单体中的水含量。试验确定了采样工具、样品的预处理方式及选用溶剂的最优方案,并进行了精密度与准确度的验证。结果表明卡尔费休法测定液态氯乙烯单体中的水含量准确、快速,可以用来准确、及时地指导生产。     

Electrochemical synthesis of Li-doped NiFeCo oxides for efficient catalysis of the oxygen evolution reaction in an alkaline environment

Oxygen evolution reaction (OER) is an essential reaction for overall electrochemical water splitting. In this present study, we adopt a facile electrochemical deposition method to synthesize the Li-doped NiFeCo oxides for OER in an alkaline medium. The scanning electron microscopy, X-ray diffraction, Brunauer-Emmet-Teller method and X-ray photo-electron spectroscopy provides the information of morphology, structure, specific surface area and electronic state of the electrocatalysts respectively. Investigates the electrochemical properties by the thin-film technique on a rotating disk electrode and in a single-cell laboratory water electrolyzer connects with electrochemical impedance spectroscopy. Among the catalysts under investigation, Ni_0·9Fe_0·1Co_1·975Li_0·025O₄ exhibits the highest activity towards oxygen evolution reaction, and explains the activity by the oxygen binding energy; such knowledge can be helped to develop better catalyst. We achieve onset over potential 220 mV and receive 10 mA cm^?2 current density at over potential 301 mV with Tafel slope 62 mV dec^?1 in 1 M KOH solution. The results are similar to recently published catalysts in the literature. In water electrolyzer, the Ni_0·9Fe_0·1Co_1·975Li_0·025O₄ modified nickel foam anode exhibits a current density of 143 mA cm^?2 at a cell voltage of 1.85 V in 10 wt% KOH and a temperature of 50 °C.