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1.
随着我国技术经济水平的提高,电子商务产业快速发展,货运动车组应运而生。采用有限体积方法和重叠网格方法,以及SST k-ω高雷诺数湍流模型,数值模拟研究时速350 km的货运动车组在隧道内交会的压力波,探究货运动车组车体结构即装载门凹陷对隧道内交会压力波的影响。实车试验结果验证了本文数值模拟方法的准确性。研究结果表明,凹陷的装载门使平直车身处的最大正压值增大约20%~30%,且有无凹陷的装载门中心最大正压值的差异百分比维持在35%~80%,最大负压值差异百分比在20%~25%。  相似文献   
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Thirty-two novel urea/thiourea compounds as potential kinase inhibitor were designed, synthesized and evaluated for their cytotoxic activity on breast (MCF7), colon (HCT116) and liver (Huh7) cancer cell lines. Compounds 10, 19 and 30 possessing anticancer activity with IC50 values of 0.9, 0.8 and 1.6 μM respectively on Huh7 cells were selected for further studies. These hit compounds were tested against liver carcinoma panel. Real time cell electronic sensing assay was used to evaluate the effects of the compounds 10, 19 and 30 on the growth pattern of liver cancer cells. Apoptotic cell death and cell cycle analysis upon treatment of liver carcinoma cells with hit compounds were determined. A significant apoptotic cell death was detected upon treatment of Huh7 and Mahlavu cells with compound 30 after 48 h of treatment. Additionally, compound 10 caused cell cycle arrest at G0/G1 phase. Mutagenicity of hit compounds was evaluated. Assertively, these compounds were not found to be mutagenic on Salmonella typhimurium strains TA98 and TA100. To understand the binding modes of the synthesized compounds, molecular docking studies were performed using the crystal data of VEGFR and Src-kinase enzymes in correlation with anticancer activities.  相似文献   
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The Ammosov–Delone–Krainov (ADK) and Perelomov–Popov–Terent’ev (PPT) ionization models were widely used in strong-field physics and attosecond science due to their many attractive advantages such as simpler analytical formula, less computational demands, and satisfied accuracy of ionization rate. Based on the density-functional theory, we systematically determine accurate structure parameters of 25 atoms, 24 positive ions and 13 negative ions and tabulate for future applications. The wave function with correct asymptotic behavior is obtained by solving the time-independent Schrödinger equation with B-spline basis sets and the accurate structure parameters are extracted from this wave function in the asymptotic region. The accuracies of structure parameters are carefully examined by comparing the ionization probabilities (or yields) calculated by PPT and ADK models with those of solving the three-dimensional time-dependent Schrödinger equation and the experimental data.  相似文献   
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A geometrically nonlinear (3,2) unified zigzag beam element is developed with a reduced number of degree-of-freedom for the large deformation analysis. The main merit of the beam element model is the Kirchhoff and Cauchy shear stress solution for large deformation and large strain analysis is more accurate. The geometrically nonlinearity is considered in the calculation of the zigzag coefficients. Thus, the results of shear Cauchy stress are matching well with solid element analysis in case of the beam with aspect ratio greater than 20 under large deformation. The zigzag coefficients are derived explicitly. The Green strain and the second Piola Kirchhoff stress are used. The second Piola Kirchhoff shear stress is continuous at the interface between adjacent layers priori. The bottom surface second Piola Kirchhoff shear stress condition is used to determine the zigzag coefficient and the top surface second Piola Kirchhoff shear stress condition is used to reduce one degree-of-freedom. The nonlinear finite element equations are derived. In the numerical tests, several benchmark problems with large deformation are solved to verify the accuracy. It is observed that the proposed beam has accurate solution for beam with aspect ratio greater than 20. The second Piola Kirchhoff and Cauchy shear stress accuracy is also good. A convergence study is also presented.  相似文献   
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发展了一种高效的碱金属盐催化1,2,4-三唑与α,β-不饱和酮及α,β-不饱和二酰亚胺的氮杂Michael加成反应的新方法,以中等到优异的产率得到目标产物.该方法原料易得,底物普适性好,反应条件温和,易实现克级规模的制备.产物容易转化为相应的γ-氨基醇.  相似文献   
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《中国化学快报》2023,34(5):107792
In recent twenty years, aggregation-induced emission (AIE), due to its excellent application prospect, has aroused widespread interests. The development of novel and easy to make AIE luminogens (AIEgens) is an attractive subject. For this purpose, it's very important to study the structure-property relationship of AIEgens. Because azine derivatives are easy to synthesis and some of them have nice AIE properties, herein, a series of azine derivatives (ADs) were employed as models to study the influence of different functional groups, electronic effects and structures on the AIE properties of azine derivatives. The AIE mechanism were studied by single crystal analysis, density functional theory (DFT) calculations and so on. The results indicated that the o-hydroxyl aryl substituted azine compounds could show good AIE properties. Meanwhile, the AIE properties of o-hydroxyl aryl substituted azine compounds were also influenced by the electronic effects of the aryl groups in the azine compounds. The o-hydroxyl groups could form intramolecular hydrogen bond with imine group, which play key role to restrict the intramolecular rotation of the aryl groups and act as base stone for the AIE process of this kind compounds. The HOMO-LUMO energy gaps of o-hydroxyl substituted azine are smaller than other homologous compounds, which is agree with the proposed AIE mechanism. Finally, thanks to the AIE properties, the o-hydroxy-substituted azines could be used as efficient Al3+ and Cu2+ fluorescent chemosensors in different conditions. In addition, test strips based on AD10 has been prepared, which can conveniently detect Cu2+ in industrial wastewater. This research supplied a way for the design of novel easy to make AIEgens through simple azine derivatives.  相似文献   
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《中国化学快报》2023,34(8):108088
Synthesis and functionalization of novel macrocyclic host molecules are important topics in supramolecular chemistry. In this work, the first amphiphilic [2]biphenyl-extended pillar[6]arene (AM-[2]BP-ExP6) was designed and synthesized with poly(ethylene glycol) chains as the hydrophilic tails and a rigid cavity as the hydrophobic core. Due to its amphiphilic nature, AM-[2]BP-ExP6 could self-assemble to stable fibers in water. What's more, AM-[2]BP-ExP6 could associate with quaternary ammonium modified tetraphenylethylene guest (QTPE) to form a 2:1 host-guest complex, accompanied by significant enhanced fluorescence. Interestingly, different like AM-[2]BP-ExP6, AM-[2]BP-ExP6⊃QTPE host-guest complex self-assembled into fluorescent particles with diameter about 310 nm, the obtained fluorescent particles can be further employed in living cell imaging.  相似文献   
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