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.     

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.     

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.     

钴/镍复合中间层真空扩散连接钨与钢

以钴粉/镍箔为复合中间层，采用800，900和1 000 ℃等三种连接温度，加压10 MPa并保温120 min的工艺条件，对钨/钢真空扩散连接. 研究了接头的微观组织、成分分布、力学性能及断口特征. 结果表明，连接温度为800 ℃和900 ℃时，钨/中间层界面金属间化合物生成很少，对应接头抗剪强度分别为186 MPa和172 MPa，断口均位于钨母材中近界面的位置，为典型解理断裂形貌；当连接温度升至1 000 ℃时，钨/中间层界面生成厚度小于2 μm的连续金属间化合物层，接头抗剪强度降至115 MPa，断裂也发生在钨母材中近界面的位置，断口大部分区域为沿晶断裂特征.     

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.     

Digital image correlation strain measurement of thick adherend shear test specimen joined with an epoxy film adhesive

Structural bonding and bonded repairs of composite materials become more and more important. Understanding the strain within the bondline leads to suitable bonding design. For new design approaches the strain distribution within the bondline has to be analyzed. Thus, often finite element analysis (FE) are used. However, a huge challenge is the availability of reliable material properties for the adhesives and their validation. Previous work has shown that it is possible to measure the small displacements resulting within thin epoxy film adhesives using high resolution digital image correlation (DIC). In this work a 2D DIC setup with a high resolution consumer camera is used to visualize the strain distribution within the bondline over the length of the joint as well as over the adhesive thickness. Therefore, single lap joints with thick aluminum adherends according to ASTM D 5656 are manufactured and tested. Local 2D DIC strain measurements are performed and analyzed. Two different camera setups are used and compared. The evaluation provides reliable material data and enables a look insight the bondline. The results of the full field strain data measured with DIC are compared with numerical simulations. Thus, material models as well as chosen parameters for the adhesive are validated. Compared to extensometers, giving only point-wise information for fixed measuring points, the DIC allows a virtual point-wise inspection along the complete bondline. Furthermore, it allows measuring close to the bondline to reduce the influence of adherend deformation.     

Fe基非晶合金增强1060铝基多层复合材料的组织与性能

采用累积叠轧焊+中间退火法复合轧制1060Al/Fe基非晶多层铝合金复合板材。利用光学显微镜、扫描电镜、X-衍射分析仪以及拉伸试验机分析Al基复合材料的微观组织结构变化、断口形貌、物相组成以及力学性能。结果表明:Fe基非晶复合材料的增强体在300 ℃中间退火过程中发生部分晶化,在累积变形轧制过程中发生破碎,并随着变形道次的增加,破碎程度随之增大;复合板前6道次的累积轧制变形出现了明显的加工软化现象,并且随着变形道次的增加,其加工软化的效果愈明显;随着累积轧制变形道次增加,Al基复合材料的力学性能发生了明显的变化,第2道次轧制变形后屈服强度与抗拉强度达到了最大值为140 MPa和156 MPa,伸长率为5.53%,达到最佳综合性能。     

7075铝合金热变形连接接头的组织与性能

应用Gleeble-3500热模拟机对7075铝合金进行了热变形连接试验,利用金相显微镜和扫描电镜对不同温度和保温时间的接头界面组织进行了观察和分析,并对接头进行了拉伸性能测试。结果表明:当连接温度为460 ℃,保温时间为24 h时,对界面进行EDS分析,界面处已经没有氧化物的偏聚,此时的力学性能最佳,抗拉强度达到444 MPa,屈服强度为265 MPa。     

平面桁架构建的定日镜面形支撑结构优化及实验

针对反射面成型的复杂影响因素，提出平面桁架构建的定日镜面形支撑结构优化技术路线. 利用模拟仿真、数值计算和优化算法等方法，解析20 m²定日镜面形定义技术路线的4个组成环节：面形规格及宽高比、上弦杆的截面矩、平面桁架组间距的最优值、机加工中工艺控制要点的量化. 试制小型定日镜进行实验，分析光斑形状和能流密度分布特性，并与理想球面形光斑比较，两者的拟合优度大于0.98. 实验结果表明，当反射镜宽高比取1.2，上弦杆截面矩取40 000 mm⁴，桁架组间距取950 mm，上弦杆和斜杆的开孔公差小于0.9 mm时，反射面形的质量提升. 研究从原理和实践上证明了该优化技术路线的可行性.