单层石墨相氮化碳负载Pt4团簇吸附O2的第一性理论研究

采用第一性原理密度泛函理论结合周期性平板模型模拟研究了Pt₄团簇吸附单层石墨相氮化碳(g-C₃N₄)的几何结构和电子性质,以及氧气在其表面上的吸附行为。同时,对比分析了氧气在纯净的石墨相氮化碳和Pt₄团簇上的吸附行为。计算结果表明, Pt₄团簇吸附在3-s-三嗪环石墨相氮化碳表面,并与四个边缘氮原子成键,形成两个六元环时为最稳定构型。Pt₄团簇倾向于吸附在三嗪环石墨相氮化碳的空位并与邻近三个氮原子成键。由于Pt与N原子较强的杂化作用,以及金属与底物之间较多电子转移增强了Pt₄团簇吸附g-C₃N₄的稳定性。另外,对比分析了氧气在纯净的g-C₃N₄和金属吸附的g-C₃N₄上吸附行为,发现金属原子的加入促进了电子转移,同时拉长了O―O键长。Pt₄吸附3-s-三嗪环g-C₃N₄比Pt₄吸附三嗪环g-C₃N₄表现出微弱的优势,表现出明显的基底扭曲以及较大的吸附能。这些结果表明,化学吸附通过调节电子结构和表面性质增强催化性能的较好方法。     

放射性碘分子在Cu2O表面的吸附:第一性原理密度泛函研究

采用第一性原理密度泛函计算方法和周期性平板模型系统研究了放射性碘分子在Cu₂O三个低指数表面的吸附行为。通过计算若干平衡吸附构型的结构参数和吸附能评估了不同特征吸附位的作用。构型优化计算表明所选晶面存在适度的结构弛豫。计算结果表明,与Cu₂O（110）表面相比,Cu₂O（100）和（111）晶面表现出更高的碘分子吸附反应活性。其中,表面氧原子位（O_S）和配位未饱和铜原子位（Cu_CUS）分别为Cu₂O（100）和（111）晶面的能量最优吸附位点。此外,针对几种典型吸附结构计算分析了其电子结构信息,以进一步阐明吸附体系之间的相互作用机理。     

单分子膜法测阿伏伽德罗常数实验中扩散剂的新探索

在单分子膜法测阿伏伽德罗常数实验中,为了克服扩散剂苯毒性大且实验误差大等缺点,通过查阅文献资料,发现环己烷、正己烷的物理性质符合在实验中作扩散剂的要求,并且毒性较苯低,所以选用环己烷、正己烷与苯做对比实验。实验结果表明,用环己烷作扩散剂测得的NA最接近理论值。故在用单分子膜法测阿伏伽德罗常数的实验中,环己烷可以代替苯作扩散剂。既能减小实验误差,又可以降低实验过程中有毒药品对实验者的危害。     

光热显微术:基于光吸收的单分子成像技术

光热显微术是近年来获得广泛关注和长足发展的一种新型光学显微成像技术,能够实现单个纳米粒子甚至单分子的免标记光学成像。其成像原理是利用先进的光学方法探测单分子或单纳米粒子吸收特定波长激发光后所产生的局域温度和介质折射率的微小变化,从而定量研究观测对象的光热特性。由于无辐射弛豫是激发态分子回到基态的优势过程,分子的光热特性相比于荧光特性更具有普遍意义。凭借无需标记、高灵敏度和信号稳定等优点,近十年来,关于单分子和单纳米粒子的光热显微成像研究不断取得突破,并在纳米科学和生命科学等领域获得越来越多的发展和应用,展现出了蓬勃的生命力和良好的发展前景。本文重点综述了光热显微技术的成像原理、发展历程、技术特色以及系统优化方法,列举了光热成像在活细胞研究和生物学领域的应用,最后总结了光热成像的优缺点并分析其主要面临的挑战以及未来的发展趋势,希望吸引更多的研究人员加入到这一新技术的研究队伍中来。     

镁合金MB2在高应力三轴度下的拉伸破坏行为研究

通过光滑试件及不同曲率半径缺口圆柱试件的拉伸试验,实现对镁合金MB2的单向及多向应力状态加载。结合数值模拟分析,研究了不同试件在拉伸加载过程中应力状态的变化。以应力三轴度为参数,给出了镁合金MB2等效破坏应变的变化规律,在应力三轴度-等效破坏应变空间建立了镁合金MB2的失效破坏准则。利用扫描电镜对试件断口形貌进行观察,分析了导致材料宏观延性变化的微观损伤机理,对不同应力状态下镁合金MB2的失效破坏行为做出了合理解释。     

Laser cooling of internal degrees of freedom of molecules

Optical pumping techniques using laser fields combined with photo-association of ultracold atoms leads to control of the vibrational and/or rotational population of molecules. In this study, we review the basic concepts and main steps that should be followed, including the excitation schemes and detection techniques used to achieve ro-vibrational cooling of Cs₂ molecules. We also discuss the extension of this technique to other molecules. In addition, we present a theoretical model used to support the experiment. These simulations can be widely used for the preparation of various experiments because they allow the optimization of several important experimental parameters.     

改进的盲解卷积技术在远距离激光光斑图像复原中的应用

为了提高外场实验中远距离测量激光光斑位置的精度,提出利用盲解卷积技术对光斑图像进行事后复原来削弱大气湍流对光斑成像的影响。首先,介绍了经典盲解卷积算法,分析了其不足之处,并提出了一种改进的盲解卷积算法。为了提高目标函数的收敛性和收敛速度,在TV(Total Variation)目标函数加入惩罚项,并对交替迭代法进行改进。然后,用数学方法证明了改进的盲解卷积算法的收敛性。最后,进行了仿真实验。与传统算法相比,用改进算法恢复的图像信噪比至少提升了15%。文中给出了外场试验图像的实际复原效果。     

Spectral analysis of the UFBG-based acousto optical modulator in V–I transmission matrix formalism

In this study, the V-I transmission matrix formalism （V-I method） is proposed to analyze the spectrum characteristics of the uniform fiber Bragg grating （FBG）-based acousto--opfic modulators （UFBG-AOM）. The simulation results demon- strate that both the amplitude of the acoustically induced strain and the frequency of the acoustic wave （AW） have an effect on the spectrum. Additionally, the wavelength spacing between the primary reflectivity peak and the secondary reflectivity peak is proportional to the acoustic frequency with the ratio 0.1425 nm/MHz. Meanwhile, we compare the amount of calculation. For the FBG whose period is M, the calculation of the V-I method is 4 × （2M-l） in addition/subtraction, 8 × （2M - 1） in multiply/division and 2M in exponent arithmetic, which is almost a quarter of the multi-film method and transfer matrix （TM） method. The detailed analysis indicates that, compared with the conventional multi-film method and transfer matrix （TM） method, the V-I method is faster and less complex.     

Exact solutions of the nonlinear differential-difference equations associated with the nonlinear electrical transmission line through a variable-coefficient discrete（G＇/G）-expansion method

We investigated exact traveling soliton solutions for the nonlinear electrical transmission line. By applying a concise and straightforward method, the variable-coefficient discrete（G /G）-expansion method, we solve the nonlinear differential–difference equations associated with the network. We obtain some exact traveling wave solutions which include hyperbolic function solution, trigonometric function solution, rational solutions with arbitrary function, bright as well as dark solutions.     

Investigation of neutron induced reactions on ^23Na by using Talys1.4

The neutron induced reactions on ^23Na are investigated by using the Talys1.4 program. The calculated results for the ^23Na（n, 2n）22Na reaction are found to agree with the experimental results. The cross sections of the residues of the（n, n）,（n, γ）,（n, p）, and（n, np） channels in the reactions are presented, and at the same time, the neutron induced reactions on22 Ne are also investigated.