不同润湿表面液体沸腾的分子动力学模拟

采用分子动力学方法研究纳米尺度下液氩在过热基板上的沸腾过程。通过调节固液间相互作用的方式改变壁面润湿性，模拟并分析了壁面润湿性对沸腾过程中能量传递和液体运动情况的影响。结果表明：不同润湿性表面均会发生固液分离的现象，但是固体表面附近吸附的氩原子数密度随润湿性增强而增大；润湿性较强时，液体的能量上升快，热通量高，液体内部温度梯度大，发生固液分离时间早，系统中氩的温度和能量低，上升过程中液氩密度、厚度变化小；润湿性较弱时，液体的能量上升慢，热通量小，液体内部温度梯度小，发生固液分离时间延后，系统中氩的温度、能量更高，上升过程中液氩密度、厚度变化较大。下部气体压力整体上大于上部气体压力，发生固液分离时润湿性越强的表面上液体上下压差越大，首次上升过程能达到的高度越高，所需时间越短。     

A cathode support structure for use in a magnetron oscillator experiment

A low temperature co-fired ceramic (LTCC) material system has been used to develop a protype field emission cathode structure for use in an experimental magnetron oscillator. The structure is designed for used with 30 gated field emission array (GFEA) die electrically connected through silver metal traces and electrical vias. To approximate a cylinder, the cathode structure (48 mm long and 13.7 mm in diameter) is comprised of 10 faceted plates which cover the GFEA dies. Slits in the facet plates allow electron injection. The GFEA die (3 mm × 8 mm) are placed in axial columns of 3 and spaced azimuthally around a cylindrical support structure in a staggered configuration resulting in 10 azimuthal locations. LTCC manufacturing techniques were developed in order to fabricate the newly designed cathode with seven layers wrapped to form the cylinder with electrical traces and vias. Two different cathode wrapping techniques and two different via filling techniques were studied and compared. Two different facet plate manufacturing techniques were studied. Finally, four different support stand configurations for firing the cylindrical structure were also compared with a square post stand having the best circularity and linearity measurements of the fired structure.     

介孔分子硅剂改善茶浓缩膜结构特性应用研究

为有效提高功能性茶浓缩反渗透膜的回收效率和抗污性能,探究了3种介孔分子硅材料(MCM-41、SBA-15和MCFs)对浓缩膜面聚酰胺层聚合形成过程的结构影响。结果表明,添加质量分数0.02%经磺化预处理的MCM-41于间苯二胺水相可接枝酰氯基团,形成的聚酰胺结构层峰谷粗糙跨度仅为220 nm且交联紧致,膜抗拉伸强度增加37.8%;SBA-15和MCFs相膜面峰谷跨度达500~780 nm,横向褶皱和团聚,结构存在孔道塌陷;改性膜在3 h内对茶多酚、茶多糖、茶蛋白即可达到最大浓缩度,减少50%浓缩时间;MCM-41和SBA-15膜长时间运行的浓缩降率仅为2.8%~6.1%,48 h下降率比显示改性膜达标使用时长增加112.5%~137.5%,亲水性和抗污堵能力均大幅提升,可有效满足功能化茶浓缩精度。     

Fine-tuned,molecular-composite,organosilica membranes for highly efficient propylene/propane separation via suitable pore size

Fine-tuned, molecular-composite, organosilica membranes were fabricated via the co-condensation of organosilica precursors bis(triethoxysilyl)acetylene (BTESA) and bis(triethoxysilyl)benzene (BTESB). Fourier transform infrared and UV–vis spectra confirmed the co-condensation behaviors of BTESA and BTESB. The evolution of the network structure indicated that the incorporated BTESB decreased the membrane pore size, which was determined by a modified gas translation model according to the steric effect of the phenyl groups. The incorporation of BTESB to BTESA finely tuned the membrane structure and endowed the resultant composite membrane with improved separation properties. The BTESAB 9:1 membrane (molar ratio of BTESA/BTESB was 9:1) exhibited high C₃H₆ permeance at 4.5 × 10⁻⁸ mol m⁻² s⁻¹ Pa⁻¹ and a C₃H₆/C₃H₈ permeance ratio of 33 at 50°C. One of the most important developments of this study involved clearly defining the relationship between membrane pore size and C₃H₆/C₃H₈ separation performance for organosilica membranes in single and binary separation systems.     

铝碳质长水口用低铝抗氧化涂层的研制

为抑制铝碳质长水口使用过程中石墨的氧化，其表面会涂覆含 20%~30%Al₂O₃的抗氧化涂层，但切割丝钢等特种钢冶炼过程必须严格控制钢液中夹杂的 Al₂O₃的含量，因此需要制备低氧化铝含量的抗氧化涂层。本文通过调节涂料组成、加水量和水玻璃加入量制备了低铝抗氧化涂层，并利用扫描电镜分析了抗氧化实验后试样断口的显微结构。结果表明：以粘土粉、钾长石粉和硅砂为主要原料，添加 10%硼砂的涂料可在 800 ℃形成良好的釉层，此时涂料中 A12O3的含量可降至 12%，得到了低铝涂料；当加入占涂料质量 80%的水和 40%的水玻璃时，涂层具有最佳的涂覆性能和抗氧化性能，涂层和长水口基体结合致密，保护了长水口中的石墨不被氧化。     

Electrocatalytic Reduction of CO2 to Ethylene by Molecular Cu‐Complex Immobilized on Graphitized Mesoporous Carbon

The electrochemical reduction of carbon dioxide (CO₂) to hydrocarbons is a challenging task because of the issues in controlling the efficiency and selectivity of the products. Among the various transition metals, copper has attracted attention as it yields more reduced and C2 products even while using mononuclear copper center as catalysts. In addition, it is found that reversible formation of copper nanoparticle acts as the real catalytically active site for the conversion of CO₂ to reduced products. Here, it is demonstrated that the dinuclear molecular copper complex immobilized over graphitized mesoporous carbon can act as catalysts for the conversion of CO₂ to hydrocarbons (methane and ethylene) up to 60%. Interestingly, high selectivity toward C2 product (40% faradaic efficiency) is achieved by a molecular complex based hybrid material from CO₂ in 0.1 m KCl. In addition, the role of local pH, porous structure, and carbon support in limiting the mass transport to achieve the highly reduced products is demonstrated. Although the spectroscopic analysis of the catalysts exhibits molecular nature of the complex after 2 h bulk electrolysis, morphological study reveals that the newly generated copper cluster is the real active site during the catalytic reactions.     

Automated classification of simulated wind field patterns from multiphysics ensemble forecasts

In this study, we have proposed an automated classification approach to identify meaningful patterns in wind field data. Utilizing an extensive simulated wind database, we have demonstrated that the proposed approach can identify low‐level jets, near‐uniform profiles, and other patterns in a reliable manner. We have studied the dependence of these wind profile patterns on locations (eg, offshore vs onshore), seasons, and diurnal cycles. Furthermore, we have found that the probability distributions of some of the patterns depend on the underlying planetary boundary layer schemes in a significant way. The future potential of the proposed approach in wind resource assessment and, more generally, in mesoscale model parameterization improvement is touched upon in this paper.     

超疏水表面在金属防护中应用的研究进展

超疏水表面由于具有独特的微纳米粗糙结构和低表面能性质,能形成空气垫物理屏障层,减小材料表面与水或其他腐蚀介质之间的接触面积,因此被广泛应用于金属的腐蚀防护。首先简单介绍了超疏水表面的相关理论,主要包括Young氏方程、Wenzel模型和Cassie-Baxter模型。然后,归纳总结了三种制备超疏水表面的有效途径:在低表面能物质上构建微纳米级粗糙结构;先构建出具有微纳米级的粗糙结构,再对表面进行低表面能修饰;一步法完成低表面能修饰和微纳米级粗糙结构的构建。在此基础上,详细地综述了常见的超疏水表面(薄膜或涂层)在金属防护中的应用。进一步介绍了通过在超疏水体系中引入缓蚀剂的方式,构建具有主动防护功能的超疏水表面,并介绍了此种超疏水表面在金属防护中的应用。最后指出了目前的超疏水表面在制备工艺以及耐久性等方面存在的问题,并对其在金属防护领域的应用前景和发展方向作出了展望。     

Genes Identification,Molecular Docking and Dynamics Simulation Analysis of Laccases from Amylostereum areolatum Provides Molecular Basis of Laccase Bound to Lignin

An obligate mutualistic relationship exists between the fungus Amylostereum areolatum and woodwasp Sirex noctilio. The fungus digests lignin in the host pine, providing essential nutrients for the growing woodwasp larvae. However, the functional properties of this symbiosis are poorly described. In this study, we identified, cloned, and characterized 14 laccase genes from A. areolatum. These genes encoded proteins of 508 to 529 amino acids and contained three typical copper-oxidase domains, necessary to confer laccase activity. Besides, we performed molecular docking and dynamics simulation of the laccase proteins in complex with lignin compounds (monomers, dimers, trimers, and tetramers). AaLac2, AaLac3, AaLac6, AaLac8, and AaLac10 were found that had low binding energies with all lignin model compounds tested and three of them could maintain stability when binding to these compounds. Among these complexes, amino acid residues ALA, GLN, LEU, PHE, PRO, and SER were commonly present. Our study reveals the molecular basis of A. areolatum laccases interacting with lignin, which is essential for understanding how the fungus provides nutrients to S. noctilio. These findings might also provide guidance for the control of S. noctilio by informing the design of enzyme mutants that could reduce the efficiency of lignin degradation.     

Sequence-Dependent Nanofiber Structures of Phenylalanine and Isoleucine Tripeptides

The molecular design of short peptides to achieve a tailor-made functional architecture has attracted attention during the past decade but remains challenging as a result of insufficient understanding of the relationship between peptide sequence and assembled supramolecular structures. We report a hybrid-resolution model to computationally explore the sequence–structure relationship of self-assembly for tripeptides containing only phenylalanine and isoleucine. We found that all these tripeptides have a tendency to assemble into nanofibers composed of laterally associated filaments. Molecular arrangements within the assemblies are diverse and vary depending on the sequences. This structural diversity originates from (1) distinct conformations of peptide building blocks that lead to different surface geometries of the filaments and (2) unique sidechain arrangements at the filament interfaces for each sequence. Many conformations are available for tripeptides in solution, but only an extended β-strand and another resembling a right-handed turn are observed in assemblies. It was found that the sequence dependence of these conformations and the packing of resulting filaments are determined by multiple competing noncovalent forces, with hydrophobic interactions involving Phe being particularly important. The sequence pattern for each type of assembly conformation and packing has been identified. These results highlight the importance of the interplay between conformation, molecular packing, and sequences for determining detailed nanostructures of peptides and provide a detailed insight to support a more precise design of peptide-based nanomaterials.