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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.
为了促进油茶产业的发展以及开发新的蛋白胶黏剂,以油茶籽蛋白为原料(蛋白质含量36%,纤维含量15%),采用碱(NaOH)对其进行降解处理,并与交联剂混合作为胶黏剂应用于胶合板的热压中。考察了NaOH加量对油茶籽蛋白水解度和降解液甲醛反应能力、黏度和胶黏剂胶合性能的影响,并对降解前后油茶籽蛋白进行了红外表征。结果表明:NaOH可使油茶籽蛋白有效降解,并产生活性基团和活性点;随着NaOH加量的增加,油茶籽蛋白水解度和降解液甲醛反应能力呈先急剧增加后缓慢增加的趋势,降解液黏度呈先增加后急剧减小再缓慢减小的趋势;所制备的胶合板的湿状胶合强度总体呈先增加后减小的变化趋势。NaOH加量为7%时,油茶籽蛋白降解液具有较高的反应活性、较大的内聚强度、较好的施胶性能和优良的胶合性能。 相似文献
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4.
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
5.
《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
6.
To shed light into the application potential of high-entropy alloys as "interlayer" materials for Al-steel solid-state joining,we investigated the nature of the CoCrFeMnNi/Fe and CoCrFeMnNi/Al solid/solid interfaces,focusing on the bonding behav-ior and phase components.Good metallurgical bonding without the formation of hard and brittle IMC can be achieved for CoCrFeMnNi/Fe solid/solid interface.In contrast to the formation of Al5Fe2 phase at the Fe/Al interface,Al13Fe4-type IMC,in which the Fe site is co-occupied equally by Co,Cr,Fe,Mn and Ni,dominates the CoCrFeMnNi/Al interface.Although the formation of IMC at the CoCrFeMnNi/Al interface is not avoidable,the thickness and hardness of the Al13(CoCrFeMnNi)4 phase formed at the CoCrFeMnNi/Al interface are significantly lower than the Al5Fe2 phase formed at the Fe/Al interface.The activation energies for the interdiffusion of Fe/Al and CoCrFeMnNi/Al static diffusion couple are 341.6 kJ/mol and 329.5 kJ/mol,respectively.Despite this similarity,under identical static annealing condition,the interdiffusion coefficient of the CoCrFeMnNi/Al diffusion couple is significantly lower than that of the Fe/Al diffusion couple.This is thus mainly a result of the reduced atomic mobility/diffusivity caused by the compositional complexity in CoCrFeMnNi high-entropy alloy. 相似文献
7.
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
8.
研究辊速差对连铸连轧7075铝板显微组织、织构及力学性能的影响。采用3种不同上辊/下辊转速比(ω/ω0,ω为上辊转速,ω0为下辊转速)1:1、1:1.2及1:1.4进行多次试验。结果显示,在最大辊速差条件下(ω/ω0=1:1.4),7075铝板在轧制方向的屈服强度和极限抗拉强度分别提高41.5%和21.9%。此外,当辊速比ω/ω0为1:1.4时,成品轧制板的平均晶粒尺寸减小36%,横剖面平均硬度增加约9.2%。织构研究结果显示,辊速差越大,成品各向同性及硬度越大。然而,采用不同辊速度的连铸连轧会导致变形板伸长率降低约6%。 相似文献
9.
热连轧生产中需频繁更换精轧机工作辊,而精轧机工作辊换辊操作极其复杂,故障率较高。为有效找出工作辊换辊故障中各个事件的因果关系,并进行逐一分析,以提高工作辊换辊的快速性和稳定性,采用了故障树分析法。介绍了故障树分析法的原理;以国内某钢厂1 780 mm热轧生产线精轧工作辊换辊为研究对象,建立了工作辊更换失效的故障树模型。通过对其进行定性、定量分析,确定了引起换辊故障的主要因素为升降轨道卡阻、入口导卫失效、出口导卫失效及弯辊缸不动作,并分析了其相应原因及提出了改进措施。采用改进措施后,彻底解决了工作辊换辊故障问题,提高了工作辊换辊的快速性和稳定性,保证了轧机正常的生产节奏。 相似文献
10.