Predictive association of metal–organic systems in the solid-state: the molecular electrostatic potential based approach

Designing crystalline solids with improved properties or performances remains a challenging task, despite great strides that have been made within the field of crystal engineering since its birth several decades ago. Herein, we are bringing examples that illustrate recent successes in taking supramolecular synthetic guidelines from the organic crystal engineering and adjusting those to metal-containing systems, particularly to the lower-dimensional ones. The versatility of calculated molecular electrostatic potential (MEP) as a new crystal engineering tool is demonstrated.     

Theoretical and experimental studies of a new aniline derivative corrosion inhibitor for mild steel in acid medium

4-Chloro-N-(pyridin-2-ylmethyl)aniline (CPYA) was synthesized by a simple and inexpensive method and tested as a corrosion inhibitor in acid medium for mild steel by using gravimetric studies and electrochemical measurements. An average maximum efficiency of 96.0% was achieved at 4.59 mmol/L. Corrosion kinetic and thermodynamic parameters were also analyzed. Surface analyses (atomic force microscopy and scanning electron microscopy) show that protection is enabled by adsorption on the metal, forming a film. Quantum chemical calculations were performed to access information regarding the molecular structure in the corrosive medium and to support interpretation of the results obtained by experimental methods.     

Hand hygiene and surface cleaning should be paired for prevention of fomite transmission

Touching contaminated surfaces might lead to the spread of pathogens, that is, the fomite transmission route. Although hand- and surface-hygiene practices are potentially important non-pharmaceutical interventions for the fomite route, the two interventions have been mostly studied separately in the literature. In this study, we develop a new conceptual model based on the law of mass action, analyze the temporal diffusion of contaminated surfaces and hands, and verify the model with simulations in an assumed norovirus outbreak in a buffet restaurant. A quantitative hygiene criterion is developed for the required frequency of surface disinfection and hand hygiene to control the fomite transmission in indoor environments. To eliminate surface contaminations, the product of pathogen-removal rates (including hygiene and natural death) on hands and surfaces must be no smaller than that of the human hand and surface contact frequency (ie, the net removal product must be non-negative). When the net removal product is negative, the number of contaminated surfaces and hands would show a logistic growth trend and finally approach the equilibrium. Our approach sheds light into how to optimize the combined use of hand hygiene and environmental decontamination for the best effectiveness under different settings.     

汽车发动机用AZ91D合金的表面喷涂与性能

采用热喷涂工艺在压铸态AZ91D合金表面制备了Al涂层,研究了热处理温度和保温时间对AZ91/Al涂层界面组织形貌的影响,并对比分析了扩散层的耐腐蚀性能和耐磨性能。结果表明,热处理前Al涂层与基材为机械结合,热处理后Al涂层与AZ91合金基材的界面处可形成冶金结合扩散层,且随着保温时间延长,扩散层厚度不断增加;热处理温度在375 ℃以下时扩散层主要由β-Mg₁₇Al₁₂相构成,375 ℃×8 h热处理后为α-Mg+β-Mg₁₇Al₁₂相,425 ℃×1 h热处理后为γ-Mg₂Al₃和β-Mg₁₇Al₁₂相。AZ91合金基材和扩散层腐蚀电位从高至低顺序为γ>β>α+β>AZ91合金基材,扩散层的腐蚀电流密度均低于AZ91合金基材,阻抗谱图中容抗弧半径从大至小顺序为γ>β>α+β>AZ91合金基材,扩散层的耐腐蚀性能均优于AZ91合金基材;γ、β和α+β扩散层的摩擦稳定性系数都高于AZ91合金基材,而磨损速率和磨痕宽度都要小于AZ91合金基材,其中β扩散层的磨损速率和磨痕宽度最小,具有最佳的抵抗磨损的能力。     

咖啡渣活性炭的制备、表征及其对Cr(Ⅵ)的吸附机制研究

以碘吸附值为评价指标，活化时间、活化温度和浸渍比为影响因素，采用响应面法试验设计对磷酸活化法制备咖啡渣活性炭的工艺条件进行优化，并通过静态吸附试验研究了不同吸附时间、溶液pH值和吸附温度条件下，活性炭对水溶液中Cr（Ⅵ）吸附性能的影响，最后利用Langmuir、Freundlich吸附等温方程、准一级动力学方程、准二级动力学方程和颗粒内部扩散方程进行拟合。试验结果表明，制备咖啡渣活性炭的最佳工艺条件为活化时间1 h、活化温度498℃、浸渍比1.72；在此条件下活性炭得率为30.4%，碘吸附值为（799±16）mg/g，比表面积为1 006 m²/g，孔容为0.779 cm³/g、微孔孔容为0.051 cm³/g、平均孔径为3.088 nm。较低pH值和较高温度能够促进活性炭对Cr（Ⅵ）的吸附；Langmuir等温方程能够更好地描述活性炭对Cr（Ⅵ）的吸附效果；活性炭对Cr（Ⅵ）的吸附分3个阶段：快速吸附阶段、慢速吸附阶段和吸附平衡阶段，10 min内可完成吸附总量的79%，360 min内达到吸附平衡，该吸附过程符合准二级吸附动力学方程。分析表明咖啡渣活性炭对Cr（Ⅵ）的吸附主要为单分子层的化学吸附。     

撞击流反应器撞击面稳定性研究进展

撞击流技术因其良好的混合特性近些年用于强化制备超细粉体反应中的混合过程。撞击面的稳定影响反应器内的混合效果，所以本文对撞击面稳定性的研究进行了综述。撞击流反应器不同结构形式包括平面撞击流、轴对称撞击流和微型撞击流等。文中简述了撞击流稳定性的实验研究手段，分析轴对称撞击流反应器的径向偏转振荡的起止条件和不同喷嘴间距下的轴向偏移振荡规律，并且分析平面撞击流反应器的撞击面偏转周期以及偏转振荡的起止条件。得出轴对称撞击流与平面撞击流撞击面驻点的振荡对混合都有促进作用，并且偏移振荡周期不定，轴对称撞击面偏移振幅与喷嘴间距和雷诺数相关。平面撞击流的偏转振荡周期与进口流速成反比，反应器结构参数是撞击流稳定性的影响因素之一。根据轴对称撞击流偏移振荡对混合的促进作用，本文提出一种新型的预设流量波形双组撞击流反应器。新型撞击流反应器的独特结构克服了物料反应通道单一缺点，通过预设波形控制其进口流量，增大其撞击面偏移振幅，消除撞击面无序振荡，使流动轨迹扩展，扩大混合区域，并设计实验装置与方法讨论动态流量撞击流反应器撞击面稳定性对混合效果的影响。最后，本文对轴对称撞击流反应器的混合性能研究前景进行展望。     

铝合金表面GPTMS硅烷膜的制备及耐蚀性能研究

为提高铝合金耐腐蚀力，运用正交试验法研究在铝合金表面制备 γ-（2，3-环氧丙氧）丙基三甲氧基硅烷（GPTMS）自组装膜最佳工艺条件，利用极化曲线和扫描电子显微镜研究该硅烷膜在铝合金表面的耐腐蚀性能。研究表明：最佳工艺条件为 100 mL溶液中， pH＝4. 5，V（GPTMS）∶V（EtOH）∶V（H₂O）= 2∶7∶91，T_{1（水解温度）}＝25 ℃，t_{1（水解时间）}＝7 h，t_{2（浸涂时间）}＝10 min，t_{3（固化时间）}＝90 min，T_{2（固化温度）}＝120 ℃，该工艺条件下制备的硅烷膜具有优异的耐腐蚀性能。     

Balancing the specific surface area and mass diffusion property of electrospun carbon fibers to enhance the cell performance of vanadium redox flow battery

Electrospun carbon fibers are featured with abundant electroactive sites but large mass transport resistances as the electrodes for vanadium redox flow battery. To lower mass transport resistances while maintaining large specific areas, electrospun carbon fibers with different structural properties, including pore size and pore distribution, are prepared by varying precursor concentrations. Increasing the polyacrylonitrile concentration from 9 wt% to 18 wt% results in carbonized fibers with an average fiber diameter ranging from 0.28 μm to 1.82 μm. The median pore diameter, in the meantime, almost linearly increases from 1.32 μm to 9.05 μm while maintaining the porosity of higher than 82%. The subsequent electroactivity evaluation and full battery testing demonstrate that the mass transport of vanadium ions through the electrode with larger fiber diameters are significantly improved but not scarifying the electrochemical activity. It is shown that the flow battery with these electrodes obtains an energy efficiency of 79% and electrolyte utilization of 74% at 300 mA cm⁻². Hence, all these results eliminate the concern of mass transport when applying electrospun carbon fibers as the electrodes for redox flow batteries and guide the future development of electrospun carbon fibers.     

12CrNi3钢外锁止套局部表面激光淬火工艺

利用半导体激光宽带对12CrNi3外锁止套局部进行表面淬火处理,并对处理后的零件进行外观检验、显微组织观察、硬度检测分析和摩擦磨损试验。试验结果表明:采取定光斑方式,激光头到工件表面扫描区域中心点距离375 mm(离焦量为0),工件倾斜22°,激光头倾斜18°,温度1350 ℃,扫描速度9 mm/s,单道扫描后表面平整性最好。表面激光淬火硬化层为750～1000 μm,最浅处为443.1 μm,硬化区组织为极细小马氏体组织,硬度达600～700 HV0.2,是基体硬度的2倍左右, 约为渗碳+淬火态硬度的1.3倍,且相变硬化区耐磨性能明显提高。     

In-situ deflectometic measurement of transparent optics in precision robotic polishing

In the ultra-precision manufacturing of large optics, industrial robots have the potential to become an intelligent and economical choice of surface polishing. However, the transport of the workpieces between the polishing platform and the measurement instrument seriously limits the manufacturing efficiency. Therefore, an in-situ measurement system based on the monoscopic deflectometry is developed to determine the form quality of the optical lenses during rough polishing. Stray light reflected from the lower surface of transparent lenses may degrade the measuring quality, thus an effective absolute phase retrieval algorithm is developed to decouple the superposed fringes associated with the upper and lower surfaces. Then, the form of the upper surface under polishing can be reconstructed to guide the subsequent polishing. Experimental results demonstrate that the accuracy of the method is comparable to that of the coordinate measuring machine, consequently the manufacturing efficiency and reliability of large optical workpieces can be greatly improved.