Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

Interfacial microstructure and mechanical properties of Ti3SiC2 ceramic and TC11 alloy joint diffusion bonded with a Cu interlayer

Reliable joints of Ti₃SiC₂ ceramic and TC11 alloy were diffusion bonded with a 50 μm thick Cu interlayer. The typical interfacial structure of the diffusion boned joint, which was dependent on the interdiffusion and chemical reactions between Al, Si and Ti atoms from the base materials and Cu interlayer, was TC11/α-Ti + β-Ti + Ti₂Cu + TiCu/Ti₅Si₄ + TiSiCu/Cu(s, s)/Ti₃SiC₂. The influence of bonding temperature and time on the interfacial structure and mechanical properties of Ti₃SiC₂/Cu/TC11 joint was analyzed. With the increase of bonding temperature and time, the joint shear strength was gradually increased due to enhanced atomic diffusion. However, the thickness of Ti₅Si₄ and TiSiCu layers with high microhardness increased for a long holding time, resulting in the reduction of bonding strength. The maximum shear strength of 251 ± 6 MPa was obtained for the joint diffusion bonded at 850 °C for 60 min, and fracture primarily occurred at the diffusion layer adjacent to the Ti₃SiC₂ substrate. This work provided an economical and convenient solution for broadening the engineering application of Ti₃SiC₂ ceramic.     

异种铁素体耐热钢接头界面组织及其影响

综述了铁素体与铁素体异种金属焊缝（dissimilar metal welds，DMWs）接头界面组织及其影响。结果表明，在焊后热处理或运行温度下的铁素体钢DMWs接头的不均匀界面组织中，通常会形成脱碳层和增碳层。在铁素体钢DMWs焊接接头界面组织影响因素中，焊缝金属的化学成分有重要影响；焊后热处理规范（温度和时间）、工作温度下运行时间的影响较为突出；焊接工艺参数的影响亦不可忽略。异种钢接头界面处近缝区裂纹的产生，以及接头的蠕变强度随Larson Miller 参数增大而下降等不利影响，均为异种钢界面碳迁移行为所导致。焊缝成分控制法是接头界面组织控制或改善的必要条件，而脱碳层部位转移法能有效防止裂纹发生，亦是接头安全运行的重要工艺措施之一。     

Metal chlorides-promoted ammonia absorption of deep eutectic solvent

Ammonia is considered as a promising hydrogen or energy carrier. Ammonia absorption or adsorption is an important aspect for both ammonia removal, storage and separation applications. To these ends, a wide range of solid and liquid sorbents have been investigated. Among these, the deep eutectic solvent (DES) is emerging as a promising class of ammonia absorbers. Herein, we report a novel type of DES, i.e., metal-containing DESs for ammonia absorption. Specifically, the NH₃ absorption capacity is enhanced by ca. 18.1–36.9% when a small amount of metal chlorides, such as MgCl₂, MnCl₂ etc., are added into a DES composed of resorcinol (Res) and ethylene glycol (EG). To our knowledge, the MgCl₂/Res/EG (0.1:1:2) DES outperforms most of the reported DESs. The excellent NH₃ absorption performances of metal–containing DESs have been attributed to the synergy of Lewis acid–base and hydrogen bonding interactions. Additionally, good reversibility and high NH₃/CO₂ selectivity are achieved over the MgCl₂/Res/EG (0.1:1:2) DES, which enables it to be a potential NH₃ absorber for further investigations.     

Achieving Rich and Active Alkaline Hydrogen Evolution Heterostructures via Interface Engineering on 2D 1T‐MoS2 Quantum Sheets

Large‐scale production of hydrogen from water‐alkali electrolyzers is impeded by the sluggish kinetics of hydrogen evolution reaction (HER) electrocatalysts. The hybridization of an acid‐active HER catalyst with a cocatalyst at the nanoscale helps boost HER kinetics in alkaline media. Here, it is demonstrated that 1T–MoS₂ nanosheet edges (instead of basal planes) decorated by metal hydroxides form highly active ${\text{edge}}_{{\text{1T‐MoS}}_{\text{2}}}$/ ${\text{edge}}_{\text{Ni}{(\text{OH})}_{\text{2}}}$ heterostructures, which significantly enhance HER performance in alkaline media. Featured with rich ${\text{edge}}_{{\text{1T‐MoS}}_{\text{2}}}$/ ${\text{edge}}_{\text{Ni}{(\text{OH})}_{\text{2}}}$ sites, the fabricated 1T–MoS₂ QS/Ni(OH)₂ hybrid (quantum sized 1T–MoS₂ sheets decorated with Ni(OH)₂ via interface engineering) only requires overpotentials of 57 and 112 mV to drive HER current densities of 10 and 100 mA cm^?2, respectively, and has a low Tafel slope of 30 mV dec^?1 in 1 m KOH. So far, this is the best performance for MoS₂‐based electrocatalysts and the 1T–MoS₂ QS/Ni(OH)₂ hybrid is among the best‐performing non‐Pt alkaline HER electrocatalysts known. The HER process is durable for 100 h at current densities up to 500 mA cm^?2. This work not only provides an active, cost‐effective, and robust alkaline HER electrocatalyst, but also demonstrates a design strategy for preparing high‐performance catalysts based on edge‐rich 2D quantum sheets for other catalytic reactions.     

Impact behavior and fractographic study of carbon nanotubes grafted carbon fiber-reinforced epoxy matrix multi-scale hybrid composites

Carbon nanotubes are the most promising reinforcement for high performance composites. Multiwall carbon nanotubes were directly grown onto the carbon fiber surface by catalytic thermal chemical vapor deposition technique. Multi-scale hybrid composites were fabricated using the carbon nanotubes grown fibers with epoxy matrix. Morphology of the grown carbon nanotubes was investigated using field emission scanning electron microscopy and transmission electron microscopy. The fabricated composites were subjected to impact tests which showed 48.7% and 42.2% higher energy absorption in Charpy and Izod impact tests respectively. Fractographic analysis of the impact tested specimens revealed the presence of carbon nanotubes both at the fiber surface and within the matrix which explained the reason for improved energy absorption capability of these composites. Carbon nanotubes presence at various cracks formed during loading provided a direct evidence of micro crack bridging. Thus the enhanced fracture strength of these composites is attributed to stronger fiber–matrix interfacial bonding and simultaneous matrix strengthening due to the grown carbon nanotubes.     

面部运动单元检测研究综述

面部运动单元检测旨在让计算机从给定的人脸图像或视频中自动检测需要关注的运动单元目标。经过二十多年的研究，尤其是近年来越来越多的面部运动单元数据库的建立和深度学习的兴起，面部运动单元检测技术发展迅速。首先，阐述了面部运动单元的基本概念，介绍了已有的常用面部运动单元检测数据库，概括了包括预处理、特征提取、分类器学习等步骤在内的传统检测方法；然后针对区域学习、面部运动单元关联学习、弱监督学习等几个关键研究方向进行了系统性的回顾梳理与分析；最后讨论了目前面部运动单元检测研究存在的不足以及未来潜在的发展方向。     

弱相互作用调控表面活性剂自组装(Ⅱ)——表面活性剂的结构与设计

介绍了表面活性剂的结构、性质以及分类,综述了阴离子表面活性剂、阳离子表面活性剂、两性离子表面活性剂、非离子表面活性剂的分子间弱相互作用。另外,简述了低聚型表面活性剂和其他新型表面活性剂的结构及应用。     

A zirconium-free glaze system for sanitary ceramics with SiO2-CaCO3-TiO2 composite opacifier containing anatase: Effect of interface combination among SiO2, CaCO3 and TiO2

TiO₂ is an ideal substitute to ZrSiO₄ ceramic opacifier, yet it is limited to application because of the undesirable yellowing resulting from rutile formation. Herein, the SiO₂-CaCO₃-TiO₂ composite opacifier (Si-Ca-Ti) was constructed. The glaze used Si-Ca-Ti presents a superior opacification performance than ZrSiO₄ opacified glaze without causing yellowing, showing L*, a*, b* values of 94.81, -0.67 and 3.23. By comparison, the glaze using SiO₂, CaCO₃, and TiO₂ mixture shows lower opacification and yellowish surface with L* and b* values of 92.99 and 5.36. It is revealed that there is a close interface bonding among SiO₂, CaCO₃ and TiO₂ in Si-Ca-Ti, which promotes their combination reaction to generate opacification phase titanite and inhibit rutile formation when sintering, resulting in the white surface and opacification improvement of the glaze. This study proposes a green and efficient strategy to achieve white and highly opacified glaze for sanitary ceramics, exhibiting good application prospect.     

Weak Delocalization in Graphene on a Ferromagnetic Insulating Film

Graphene has been predicted to develop a magnetic moment by proximity effect when placed on a ferromagnetic film, a promise that could open exciting possibilities in the fields of spintronics and magnetic data recording. In this work, the interplay between the magnetoresistance of graphene and the magnetization of an underlying ferromagnetic insulating film is studied in detail. A clear correlation between both magnitudes is observed but through a careful modeling of the magnetization and the weak localization measurements, that such correspondence can be explained by the effects of the magnetic stray fields arising from the ferromagnetic insulator is found. The results emphasize the complexity arising at the interface between magnetic and 2D materials.