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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.
为了获取TC11钛合金拉伸性能随应变率的变化规律,对该材料开展了宽应变率范围下的单轴拉伸试验。结果表明,随着应变率从准静态增加到动态,TC11钛合金的屈服强度略有上升,而应变硬化模量下降。此外,在准静态和动态拉伸下,TC11钛合金均发生了剪切断裂,但动态断裂面上韧窝尺寸小于准静态断面上韧窝尺寸。进一步对材料在变形过程中的温升进行了分析,结果发现,高应变率下材料断裂面上更小尺寸的韧窝和材料更容易发生应变软化归因于动态加载情况下材料中产生了更高的温升。 相似文献
3.
为了提升煤矿车辆异常行为检测水平,设计了基于红外遥感信息的煤矿车辆异常行为检测方法。该方法引入清晰度权重以及拉伸系数实现红外遥感图像中目标煤矿车辆部位的局部增强,利用均值漂移算法跟踪增强后的红外遥感图像中目标煤矿车辆,依据煤矿车辆跟踪结果提取煤矿车辆运动方向、运动速度以及运动方向3项异常行为检测参数,采用加权融合方法处理煤矿车辆异常行为检测参数的状态函数,融合结果高于所设定阈值时,煤矿车辆存在异常行为,否则煤矿车辆为正常行驶状态。实验结果表明,该方法可利用煤矿车辆位置、车辆行驶速度以及车辆方向变化检测煤矿车辆异常行为,具有较高的应用性。 相似文献
4.
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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7.
Pu Mao Jiping Wang Peng Xiao Lixue Zhang Fang Kang Hao Gong 《Ceramics International》2021,47(1):111-120
In this work, we developed a novel system of isovalent Zr4+ and donor Nb5+ co-doped CaCu3Ti4O12 (CCTO) ceramics to enhance dielectric response. The influences of Zr4+ and Nb5+ co-substituting on the colossal dielectric response and relaxation behavior of the CCTO ceramics fabricated by a conventional solid-phase synthesis method were investigated methodically. Co-doping of Zr4+ and Nb5+ ions leads to a significant reduction in grain size for the CCTO ceramics sintered at 1060 °C for 10 h. XRD and Raman results of the CaCu3Ti3.8-xZrxNb0.2O12 (CCTZNO) ceramics show a cubic perovskite structure with space group Im-3. The first principle calculation result exhibits a better thermodynamic stability of the CCTO structure co-doped with Zr4+ and Nb5+ ions than that of single-doped with Zr4+ or Nb5+ ion. Interestingly, the CCTZNO ceramics exhibit greatly improved dielectric constant (~105) at a frequency range of 102–105 Hz and at a temperature range of 20–210 °C, indicating a giant dielectric response within broader frequency and temperature ranges. The dielectric properties of CCTZNO ceramics were analyzed from the viewpoints of defect-dipole effect and internal barrier layer capacitance (IBLC) model. Accordingly, the immensely enhanced dielectric response is primarily ascribed to the complex defect dipoles associated with oxygen vacancies by co-doping Zr4+ and Nb5+ ions into CCTO structure. In addition, the obvious dielectric relaxation behavior has been found in CCTZNO ceramics, and the relaxation process in middle frequency regions is attributed to the grain boundary response confirmed by complex impedance spectroscopy and electric modulus. 相似文献
8.
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
9.
Konstantin V. Pochivalov Alexander N. Shilov Tatyana N. Lebedeva Anna N. Ilyasova Roman Yu. Golovanov Andrey V. Basko Yaroslav V. Kudryavtsev 《应用聚合物科学杂志》2021,138(15):50196
A detailed study of butyl rubber-based vibration damping formulations linking their composition, morphology, phase structure, viscosity, mechanical loss factor, and other characteristics is presented for the first time. High performance of the compositions including aromatic petroleum oil is explained by limited solubility of the plasticizer that leads to the formation of a highly-viscous emulsion (η20°C ≈ 1000 Pa·s) consisting of a swollen butyl rubber matrix and dispersed oil droplets in the broad composition range. Chalk is found to be the best inorganic filler as its spherical particles provide strong adhesion to the reinforcing layer of aluminum foil. Aiming to eliminate ecologically unfriendly aromatic compounds, a new low-cost binding agent formulation based on butyl rubber mixed with polyisobutylene and highly refined mineral oil is suggested. Being environmentally safe, it possesses high viscosity of 1000–3000 Pa·s, cohesion strength of 3.5–5.0 N/cm, penetration of 4.5–6.0 mm, and mechanical loss factor up to 0.34 at room temperature, which are as good as, or even better than, the properties of currently produced vibration damping materials containing aromatic compounds. New materials can be used in car and aircraft parts for effective vibration isolation. 相似文献
10.
研究了不同Sn含量流变铸造AZ91合金的组织演化、拉伸行为及磨损性能。结果表明:Sn的合金化改变了Al在镁基体中的固溶度,并且显著细化了微观组织。加入0.8%(质量分数,下同)的Sn后,合金平均晶粒尺寸从105.0 μm降至42.1 μm。高熔点的金属间化合物为析出相提供了异质形核点,这些弥散析出的第二相在流变凝固过程中有效地细化了镁基体。弥散分布的第二相抑制了枝晶组织生长,从而进一步提升了合金的力学性能。随着Sn含量的增加,合金磨损率显著降低,磨粒磨损逐渐消失。3.0%Sn合金化的流变铸造AZ91合金具有最高的抗拉伸强度以及最好的耐磨损性能。 相似文献