硅和锗纳米线的原子排布和电荷分布的密度泛函紧束缚方法研究

低维硅锗材料是制备纳米电子器件的重要候选材料，是研发高效率、低能耗和超高速新一代纳米电子器件的基础材料之一，有着潜在的应用价值。采用密度泛函紧束缚方法分别对厚度相同、宽度在0.272 nm~0.554 nm之间的硅纳米线和宽度在0.283 nm~0.567 nm之间的锗纳米线的原子排布和电荷分布进行了计算研究。硅、锗纳米线宽度的改变使原子排布，纳米线的原子间键长和键角发生明显改变。纳米线表层结构的改变对各层内的电荷分布产生重要影响。纳米线中各原子的电荷转移量与该原子在表层内的位置相关。纳米线的尺寸和表层内原子排列结构对体系的稳定性产生重要影响。     

Turing patterns induced by self-diffusion in a predator–prey model with schooling behavior in predator and prey

Nonlinear Dynamics - This article considers a reaction–diffusion predator–prey model with schooling behavior both in predator and prey species and subject to the homogeneous Neumann...     

基于气体浓度定量的嗅觉刺激器优化设计

现有的基于磁共振测量的嗅觉刺激器，通过调节嗅剂液体浓度的方法可以实现不同浓度的嗅觉刺激，但随着实验进行，受到嗅剂挥发以及实验环境（温度、湿度、气流量）变化的影响，很难确保输送至鼻腔的嗅剂气体浓度的稳定性，进而影响实验结果的准确性．本研究对本实验室前期开发的嗅觉刺激装置进行改进，实现了气体浓度精确定量．改进后的嗅觉刺激器主要分为三个部分：控制系统、反馈系统和气路系统．控制系统主要实现气路系统的送气控制和嗅剂气体浓度调节；反馈系统则负责对气体浓度进行测量；气路系统则在原有基础上添加活性炭装置，降低无关因素干扰．装置改进之后，不同气路切换时间为75.2 ms，比原装置减少了1 s，有效提高刺激精度．实验结果显示，气体浓度调节前，300 s内乙醇、吡啶、乙酸戊酯嗅剂气体浓度分别下降6.7%、71.4%、79.2%，嗅剂气体浓度短时间内发生较大改变．加入气体浓度调节功能后，当气体浓度下降至目标浓度的90%时，可通过调节气泵电压改变嗅剂气流与空气气流比例，从而调节嗅剂气体浓度至目标值，其中吡啶、乙酸戊酯用时13 s．     

Flow-induced shear stress and deformation of a core–shell-structured microcapsule in a microchannel

A numerical model was developed and validated to investigate the fluid–structure interactions between fully developed pipe flow and core–shell-structured microcapsule in a microchannel. Different flow rates and microcapsule shell thicknesses were considered. A sixth-order rotational symmetric distribution of von Mises stress over the microcapsule shell can be observed on the microcapsule with a thinner shell configuration, especially at higher flow rate conditions. It is also observed that when being carried along in a fully developed pipe flow, the microcapsule with a thinner shell tends to accumulate stress at a higher rate compared to that with a thicker shell. In general, for the same microcapsule configuration, higher flow velocity would induce a higher stress level over the microcapsule shell. The deformation gradient was used to capture the microcapsule's deformation in the present study. The effect of Young's modulus on the microcapsule shell on the microcapsule deformation was investigated as well. Our findings will shed light on the understanding of the stability of core–shell-structured microcapsule when subjected to flow-induced shear stress in a microfluidic system, enabling a more exquisite control over the breakup dynamics of drug-loaded microcapsule for biomedical applications.     

Visible-light-induced,autopromoted nickel-catalyzed three-component arylsulfonation of 1,3-enynes and mechanistic insights

Science China Chemistry - A light-induced, nickel-catalyzed three-component arylsulfonation of 1,3-enynes in the absence of photocatalyst is reported. This methodology exhibited mild conditions,...     

Normal approximation and fourth moment theorems for monochromatic triangles

Given a graph sequence denote by T₃(G_n) the number of monochromatic triangles in a uniformly random coloring of the vertices of G_n with colors. In this paper we prove a central limit theorem (CLT) for T₃(G_n) with explicit error rates, using a quantitative version of the martingale CLT. We then relate this error term to the well-known fourth-moment phenomenon, which, interestingly, holds only when the number of colors satisfies . We also show that the convergence of the fourth moment is necessary to obtain a Gaussian limit for any , which, together with the above result, implies that the fourth-moment condition characterizes the limiting normal distribution of T₃(G_n), whenever . Finally, to illustrate the promise of our approach, we include an alternative proof of the CLT for the number of monochromatic edges, which provides quantitative rates for the results obtained in [7].     

Highly Stable Univalent Copper of a Cu@Al/SBA-15 Nanocomposite Catalyzes the Synthesis of Fluorescent Aminobenzotriazoles Derivatives

With the development of green chemistry, it is still a challenge to maintain the unstable valence state of the metal in heterogeneous catalysts and realize new catalytic synthesis methods. In this paper, it is reported that an univalent copper nanocomposite (Cu@Al/SBA-15) can efficiently catalyze the formation of novel amino-containing benzotriazoles with great fluorescence properties in a new synthetic strategy. Subsequently, its application is further verified by an acylation reaction to produce a series of novel benzotriazoles derivatives with high yield. It is worth noting that the Cu@Al/SBA-15 nanocomposites not only enable the reaction completed with high yield in a short time, but can also be recycled many times without a significant reduction in activity, and the leaching of copper and aluminum species in reaction system is negligible. Finally, the detailed and feasible reaction mechanism is also provided.     

Monitoring the Thiol/Thiophenol Molecule-Modulated Plasmon-Mediated Silver Oxidation with Dark-Field Optical Microscopy

Surface plasmon can trigger or accelerate many photochemical reactions, especially useful in energy and environmental industries. Recently, molecular adsorption has proven effective in modulating plasmon-mediated photochemistry, however the realized chemical reactions are limited and the underlying mechanism is still unclear. Herein, by using in situ dark-field optical microscopy, the plasmon-mediated oxidative etching of silver nanoparticles (Ag NPs), a typical hot-hole-driven reaction, is monitored continuously and quantitatively. The presence of thiol or thiophenol molecules is found essential in the silver oxidation. In addition, the rate of silver oxidation is modulated by the choice of different thiol or thiophenol molecules. Compared with the molecules having electron donating groups, the ones having electron accepting groups accelerate the silver oxidation dramatically. The thiol/thiophenol modulation is attributed to the modulation of the charge separation between the Ag NPs and the adsorbed thiol or thiophenol molecules. This work demonstrates the great potential of molecular adsorption in modulating the plasmon-mediated photochemistry, which will pave a new way for developing highly efficient plasmonic photocatalysts.     

A New Carotane Sesquiterpenoid Derivative with Antifungal Activity from Gymnopus sp. 0612-9

Chemistry of Natural Compounds - A new carotane sesquiterpenoid, methyl gymnabloate (1), was isolated from the fermentation broth of the wild macrofungus Gymnopus sp. 0612-9. Its structure was...