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1.
Dr. Laurent David Dr. Mark Wenlock Dr. Patrick Barton Dr. Andreas Ritzén 《ChemMedChem》2021,16(17):2669-2685
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 Å2 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 Poct-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. 相似文献
2.
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. 相似文献
3.
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。 相似文献
4.
《International Journal of Hydrogen Energy》2022,47(36):16121-16131
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. 相似文献
5.
Wenshu Chen Jiajun Gu Yongping Du Fang Song Fanxing Bu Jinghan Li Yang Yuan Ruichun Luo Qinglei Liu Di Zhang 《Advanced functional materials》2020,30(25)
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 / heterostructures, which significantly enhance HER performance in alkaline media. Featured with rich / 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. 相似文献
6.
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. 相似文献
7.
《Journal of the European Ceramic Society》2022,42(5):2523-2534
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. 相似文献
8.
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. 相似文献
9.
10.
《Journal of the European Ceramic Society》2020,40(9):3437-3444
xBi2/3Cu3Ti4O12/(1-x)CaCu3Ti4O12 composites were prepared by traditional solid-state reaction method. Extremely high nonlinear coefficient of 25 and breakdown field of 18.92 kV·cm−1 were obtained in small current range of 0.1−1 mA·cm-2. In addition, reduced dielectric loss of 0.055 was achieved with high dielectric constant of 1369. Optimized nonlinear and dielectric properties were integrated to make the composites a promising dual-function varistor-capacitor candidate. Microstructure analysis discovered two areas with various Bi/Ca ratio, designated as Bi-H and Bi-L respectively. It was found that the maximum ratio of Bi-H/Bi-L heterogeneous interface corresponded to optimized nonlinear and dielectric performance, which was associated with elevated potential barrier height and huge grain boundary resistance. Combined with relaxation analysis, a core-shell structure was proposed to elaborate microstructure evolution in xBi2/3Cu3Ti4O12/(1-x)CaCu3Ti4O12 composite. According to the core-shell model, variation of heterogeneous interface was illustrated on how to influence nonlinear properties, which was well fitted to experimental results. 相似文献