CCSD(T) study on the structures and chemical bonds of AnO molecules (An = Bk–Lr)

The molecular geometries and dissociation energies of AnO (An = Bk–Lr) molecules were first obtained at thecoupled-cluster single-, double-, and perturbative triple-excitations [CCSD(T)] level of theory. Four hybrid functionals,B3LYP, M06-2X, TPSSh, and PBE0, were also employed in the calculations for the sake of comparison. In comparison ofthe CCSD(T) results, B3LYP, TPSSh, and PBE0 functionals can obtain more appropriate results than M06-2X and MP2.The analyses on molecular orbitals show that the 7s, 6d, and 5f atomic orbitals of actinide (An) atoms participate in thebonding of An–O bonds. The partial covalent nature between An and O atoms is revealed by QTAIM analyses.     

动力学光度法测定痕量钴的研究

催化动力学法测定微量Co~(2+)已有报道,方法灵敏度一般在10~(-6)～10~(-10g)数量级,多数用于测定水、血液和高纯物质中的Co~(2+),而测定中药內的痕量CO~(2+)还未见报道。本文研究了氨水介质中Co~(2+)催化二苯偶氮酰肼氧化褪色的新指示反应及动力学条     

磺胺甲恶唑在二硫化钼纳米片修饰电极上的电化学行为

采用了研磨后超声和离心分离方法制备了二硫化钼纳米片,通过原子力显微镜(AFM)和扫描电子显微镜(SEM)对不同离心速度分离的二硫化钼纳米片进行了表征。使用循环伏安法(CV)和差分脉冲伏安法(DPV)在磺胺甲恶唑溶液中对二硫化钼纳米片修饰的玻碳电极进行了电化学行为研究。结果显示,磺胺甲恶唑在二硫化钼修饰电极的循环伏安图上有一对氧化还原峰。其峰电流值与扫描速度的平方根成正比,是扩散控制过程。DPV扫描结果显示,磺胺甲恶唑的峰电流与其浓度之间存在着明显的线性关系。研磨超声方法制备出的二硫化钼纳米片层材料在电极上能够加速电子的转移和传输,从而有效提高峰电流值,为进一步研制准确测定磺胺甲恶唑电化学传感器提供了一种可选择的材料和电化学分析方法。     

The binding of CO molecule with small Wn(n = 2−9) clusters: a DFT investigation

The effect of water conductivity on electrospraying of water was studied in combination with positive DC corona discharge generated in air. We used a point-to-plane geometry of electrodes with a hollow syringe needle anode opposite to the metal mesh cathode. We employed total average current measurements and high-speed camera fast time-resolved imaging. We visualized the formation of a water jet (filament) and investigated corona discharge behavior for various water conductivities. Depending on the conductivity, various jet properties were observed: pointy, prolonged, and fast spreading water filaments for lower conductivity; in contrast to rounder, broader, and shorter quickly disintegrating filaments for higher conductivity. The large acceleration values (4060 m/s² and 520 m/s² for 2 μS/cm and 400 μS/cm, respectively) indicate that the process is mainly governed by the electrostatic force. In addition, with increasing conductivity, the breakdown voltage for corona-to-spark transition was decreasing.     

Multi-Party Quantum Key Distribution Protocol with New Bell States Encoding Mode

International Journal of Theoretical Physics - Security, efficiency and universality are the major concerns in distributed computation for how to communicate securely as there are a large number of...     

在大学物理教学中培养学生的批判性思维能力--浅析开放性提问的作用

具有独立思考和批判性思维能力对于提高创新能力具有重要作用,但目前大学普通物理教学还侧重于知识的传授,缺少对学生批判性思维能力的培养和重视.本文从开放性提问的角度出发,阐述了如何在大学物理教学中培养学生独立思考的习惯和批判性思维的能力.文章举例分析了在科学历史、课程习题、演示实验和工程案例中挖掘开放性问题,通过以学为中心的课堂问答,激发学生学习热情和兴趣,增强课程的探索性和趣味性,从而达到提高学生批判思维能力的目的.     

A Systemic DFT Study on Several 5<Emphasis Type="Italic">d</Emphasis>-Electron Element Dimers: Hf<Subscript>2</Subscript>, Ta<Subscript>2</Subscript>, Re<Subscript>2</Subscript>, W<Subscript>2</Subscript>, and Hg<Subscript>2</Subscript>

Eleven kinds of density functionals in conjunction with three different basis sets are employed to investigate the homonuclear 5d-electron dimers: Hf₂, Ta₂, Re₂, W₂ and Hg₂. The computed bond lengths, vibrational frequencies and dissociation energies of these molecules are used to compare with available experimental data to find the appropriate combination of functional and basis set. The different functionals and basis sets favor different ground electronic state for Hf₂ and Re₂ molecules, indicating that these two dimers are sensitive to the functionals used. The molecular properties of Hg₂ dimer depend strongly on both functionals and basis sets used. It is found that the BP86 and PBEPBE functionals are generally successful in describing the 5d-electron dimers. For the ground states of these dimers, the bonding patterns are determined by natural bond orbital (NBO) analysis. Natural electron configurations show that the 6s and 5d orbitals in the bonding atoms hybrid with each other for the studied dimers except for Hg₂.     

MYC基因在人类HL－60和CEM癌细胞系中原位表达的研究

以细胞分子原位杂交方法对两种不同类型的人类白血细胞系ＨＬ－６０和ＣＥＭ，以及正常人白细胞中Ｃ－ｍｙｃ基因的表达进行了比较研究．结果证明：ＨＬ－６０细胞中Ｃ－ｍｙｃ基因有异常高水平的表达，而在ＣＥＭ细胞和正常人白血球与淋巴细胞中则没有明显的Ｃ－ｍｙｃ转录产物．Ｓｏｕｔｈｅｒｎ分析表明，ＨＬ－６０细胞基因组中Ｃ－ｍｙｃ基因有显著的扩增现象；而ＣＥＭ细胞基因组中的Ｃ－ｍｙｃ基因的拷贝数与正常人血细胞的接近，属正常水平表达。再次证明了ＨＬ－６０细胞系Ｃ－ｍｙｃ基因的异常高水平表达，与该基因的大量扩增紧密相关．还对两种癌细胞系的癌变机理和细胞原位杂交在基因表达研究中的应用进行了讨论．     

送风方式对飞机座舱内污染物传播影响研究

采用数值模拟方法研究了波音737-200座舱模型内的气流场以及污染物传播过程,并通过实验数据加以验证;分析了天花板加侧壁送风(混合送风)、侧壁送风以及天花板送风三种送风方式下座舱内的速度场、涡量场、污染物浓度场和空气龄,并且解释了舱内流场结构对污染物传播过程的影响。研究结果表明:不同送风方式下飞机座舱内污染物的传播过程差异明显,这是由流场结构特征的差异造成的,特别是在小尺度范围内,涡结构十分复杂,严重影响污染物的传播规律;在聚集过程中,污染物更容易在漩涡范围内聚集,而变形主导的气流运动会阻碍污染物向更大范围传播;在排除过程中,天花板送风形式下污染物的排除效率最快,混合送风次之,侧壁送风最慢。这对于防控新冠肺炎是有参考价值的。     

Optical Measuring Method for Quality Monitoring Purpose in Laser Welding of Tin－plates

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