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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.
《中国有色金属学会会刊》2021,31(10):3063-3074
The transient liquid phase (TLP) bonding of CoCuFeMnNi high entropy alloy (HEA) was studied. The TLP bonding was performed using AWS BNi-2 interlayer at 1050 °C with the TLP bonding time of 20, 60, 180 and 240 min. The effect of bonding time on the joint microstructure was characterized by SEM and EDS. Microstructural results confirmed that complete isothermal solidification occurred approximately at 240 min of bonding time. For samples bonded at 20, 60 and 180 min, athermal solidification zone was formed in the bonding area which included Cr-rich boride and Mn3Si intermetallic compound. For all samples, the γ solid solution was formed in the isothermal solidification zone of the bonding zone. To evaluate the effect of TLP bonding time on mechanical properties of joints, the shear strength and micro-hardness of joints were measured. The results indicated a decrement of micro-hardness in the bonding zone and an increment of micro-hardness in the adjacent zone of joints. The minimum and maximum values of shear strength were 100 and 180 MPa for joints with the bonding time of 20 and 240 min, respectively. 相似文献
4.
Li-Xiang Wu Lin-Lin Zhu Wei-Ming Guo Shi-Kuan Sun Wen-Bin Niu Jia-Xiang Xue Jian-Han Zhai Hai-Bin Ma Rui-Lin Lin Hua-Tay Lin Kevin Plucknett Ye-Hong Liao Tong Liu Qi-Sen Ren 《Journal of the European Ceramic Society》2021,41(1):225-232
The joining of liquid-phase sintered SiC (LPS-SiC) ceramics was conducted using spark plasma sintering (SPS), through solid state diffusion bonding, with Ti-metal foil as a joining interlayer. Samples were joined at 1400 °C, under applied pressures of either 10 or 30 MPa, and with different atmospheres (argon, Ar, vs. vacuum). It was demonstrated that the shear strength of the joints increased with an increase in the applied joining pressure. The joining atmosphere also affected on both the microstructure and shear strength of the SiC joints. The composition and microstructure of the interlayer were examined to understand the mechanism. As a result, a SiC-SiC joining with a good mechanical performance could be achieved under an Ar environment, which in turn could provide a cost-effective approach and greatly widen the applications of SiC ceramic components with complex shape. 相似文献
5.
柔性夹钳因具有微/纳精密操作能力, 常应用于微操作系统中, 但因抓爪无法提供恒定输出力或恒力范围小, 容易造成操作对象的损伤或脱落。根据放大模块与常力模块串联的结构形式, 设计了一种具有常力特性的柔性夹钳。基于伪刚体法, 建立放大模块中桥式机构与杠杆机构的刚度和放大率数学模型, 通过对倾斜导向梁进行分析, 得到常力模块的力-位移关系式, 计算出恒定输出力为42.5 N, 输出范围为370 μm。最后, 结合不同柔顺梁的结构参数, 运用MATLAB仿真探究了各关键参数对常力特性的影响。研究结果可为常力柔性夹钳的构型设计和分析提供一定的理论支撑。 相似文献
6.
为获得设计需要的巨型水轮发电机剪断销的剪切力,得到剪切力波动受控的批量剪断销,通过拉伸试验、冲击试验、硬度试验和剪断销剪切试验等讨论了全尺寸剪断销剪切试验的可行性,分析了剪切试验时正常剪断和非正常剪断的剪断销材料性能差异,探究了剪断销的剪切力质量稳定性控制方法。结果表明:控制剪断销料坯的布氏硬度波动,可实现间接控制剪断销剪切强度的波动;通过试验总结的六步法可达到控制批量剪断销质量和剪切力波动的目的。 相似文献
7.
利用水力空化过程产生局部的高温、高压、高射流以及强大的剪切力等极端化学物理条件改质处理沙特重质原油,试验结果表明:沙特重质原油经过水力空化改质后粘度由13.61降低至7.22mm2/s,残碳由7.16%降低至6.48%,实沸点蒸馏后减压渣油降低1个百分点。进一步采用APPI FT-IR MS、XRD、FT-IR、SEM和粒度分布等技术研究了水力空化改质对沙重原油分子组成,沥青质团聚体微晶结构、沥青质胶束粒径分布、沥青质官能团、沥青质形貌等方面的影响,从分子角度阐述空化改质重油的机理。研究结果表明:水力空化改质后沙重原油分子量分布、芳烃类化合物缔合作用变小;沥青质对低DBE化合物吸附性能降低;沥青质团聚体微晶结构更加松散;沥青质胶束粒度分布降低;沥青质分子相互团聚作用力减弱。进一步考察了水力空化改质前后减压渣油延迟焦化性能,改质处理后焦炭产率降低1.85个百分点,液体收率和气体产率分别增加1.52和0.33个百分点,水力空化改质对沥青质性质、结构特点的改善能够有效的提高其加工性能。 相似文献
8.
《Advanced Powder Technology》2022,33(3):103507
This study investigates the effect of intermediate stress ratio (b) on the mechanical behaviour of granular soil in true triaxial tests. A CFD-DEM solver with the ability to model compressible fluid and moving mesh has been developed and calibrated based on existing experimental test results on Nevada sand. The effect of b on the undrained true triaxial test, which has been neglected in the literature, was investigated using a reasonable number of models. The effects of the initial confining stress and initial void ratio also have been studied. The developed model was used to calculate the hydrodynamic forces on the particles and evaluate the ratio of the particle–fluid interaction force to the resultant force on the particles. It has been demonstrated that, in numerical studies, the effect of these forces cannot be neglected. 相似文献
9.
《Advanced Powder Technology》2022,33(8):103695
Fe(III) ion can strongly inhibit the sulphidation amine flotation of smithsonite. However, its modification mechanism on smithsonite surface is still obscure. In this work, a systematic study of the modification of Fe(III) ion on smithsonite (1 0 1) surface was performed using DFT calculation. The optimal number of H2O ligands for Fe(III) ion hydrates in aqueous conditions was probed, and [Fe(OH)2(H2O)4]+ and [Fe(OH)4]? were identified as the major modification species, then their adsorption and bonding mechanisms were further revealed by analyzing the frontier orbitals, density of state, Mulliken population, and electron density. The calculated adsorption structures were consistent with the former experiment, and we found the O site that bonded to the C atom on smithsonite surface was the most favorable position for [Fe(OH)2(H2O)4]+ and [Fe(OH)4]? adsorptions. Besides, their adsorption mechanisms on smithsonite surface were principally due to the combined effect of FeO bond and hydrogen bonding. Simultaneously, hydrogen bonding greatly enhanced the stability of the adsorption structures. Moreover, the dominant orbital contribution for the bonding of FeO was primarily due to the orbital hybridization between Fe 3d and O 2p orbitals. This work can help in deeper understanding of the depression of Fe(III) ion on the sulphidation amine flotation of smithsonite. 相似文献
10.
《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