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。     

化学类拔尖学生培养与高校青年教师成长协同发展实践*

在高等教育大众化的背景下,通过教学改革培养高素质的拔尖人才已显得非常重要。介绍一种以新入职的青年教师为实施主体的“理论课助教+实验课教学+科研训练”相结合的教学形式。通过连续、跟踪式的教学,不但可以选拔、培养出拔尖的化学类本科生,而且能够促进新入职的青年教师快速成长进步,起到“教学相长”的作用。     

线上线下混合式实验教学模式的改革与探索

大学化学实验课程是培养材料、化学、化工等专业人才应用基本操作和理论解决实际问题的综合性实践训练环节。文章探讨了当前大学化学实验发展由于受到仪器设备大型化、专业化、成本大、更新快等因素限制出现瓶颈,设计了线上线下混合实验教学模式,进行相应的软硬件建设,并开展线上线下混合式实验教学模式的改革与探索。该教学模式具有良好的教学效果,并且可复制可推广,为创新人才的培养和实验教学的创新提供了有益的借鉴。     

Coupling characteristics of laterally coupled gratings with slots

Laterally-coupled ridge-waveguide distributed feedback lasers fabricated without epitaxial regrowth steps have the advantages of process simplification and low cost. We present a laterally coupled grating with slots. The slots etched between the ridge and grating area are designed to suppress the lateral diffusion of carriers and to reduce the influence of the aspect-ratio-dependent-etching effect on the grating morphology in the etching process. Moreover, the grating height in this structure can be decreased to lower the aspect ratio significantly, which is advantageous over the conventional laterally coupled ridge waveguide gratings. The effects of five main structural parameters on the coupling characteristics of gratings are studied by MODE Solutions. It is found that varying the lateral width of the grating can be used as an effective way to tune the coupling strength; narrow slots (100 nm and 300 nm) and wide ridge (2 μm-4 μm) promote the stability of grating coupling coefficient and device performance. It is important to note that the grating bottom should be fabricated precisely. The comparative study of carrier distribution and mode field distribution shows that the introduction of narrow slots can strengthen the competitive advantage and stability of the fundamental mode.     

Asymmetric nonlinear-mode-conversion in an optical waveguide withPT symmetry

Asymmetric mode transformation in waveguide is of great significance for on-chip integrated devices with one-way effect, while it is challenging to achieve asymmetric nonlinear-mode-conversion (NMC) due to the limitations imposed by phase-matching. In this work, we theoretically proposed a new scheme for realizing asymmetric NMC by combining frequency-doubling process and periodic PT symmetric modulation in an optical waveguide. By engineering the one-way momentum from PT symmetric modulation, we have demonstrated the unidirectional conversion from pump to second harmonic with desired guided modes. Our findings offer new opportunities for manipulating nonlinear optical fields with PT symmetry, which could further boost more exploration on on-chip nonlinear devices assisted by non-Hermitian optics.     

Relationship between the spatial position of the seed and growth mode for single-crystal diamond grown with an enclosed-type holder

The relationship between the spatial position of the diamond seed and growth mode is investigated with an enclosed-type holder for single-crystal diamond growth using the microwave plasma chemical vapor deposition epitaxial method. The results demonstrate that there are three main regions by varying the spatial position of the seed. Due to the plasma concentration occurring at the seed edge, a larger depth is beneficial to transfer the plasma to the holder surface and suppress the polycrystalline diamond rim around the seed edge. However, the plasma density at the edge decreases drastically when the depth is too large, resulting in the growth of a vicinal grain plane and the reduction of surface area. By adopting an appropriate spatial location, the size of single-crystal diamond can be increased from 7 mm × 7 mm × 0.35 mm to 8.6 mm × 8.6 mm × 2.8 mm without the polycrystalline diamond rim.     

Design and Synthesis of Imidazole and Triazole Pyrazoles as Mycobacterium Tuberculosis CYP121A1 Inhibitors

The emergence of untreatable drug-resistant strains of Mycobacterium tuberculosis is a major public health problem worldwide, and the identification of new efficient treatments is urgently needed. Mycobacterium tuberculosis cytochrome P450 CYP121A1 is a promising drug target for the treatment of tuberculosis owing to its essential role in mycobacterial growth. Using a rational approach, which includes molecular modelling studies, three series of azole pyrazole derivatives were designed through two synthetic pathways. The synthesized compounds were biologically evaluated for their inhibitory activity towards M. tuberculosis and their protein binding affinity (K_D). Series 3 biarylpyrazole imidazole derivatives were the most effective with the isobutyl ( 10 f ) and tert-butyl ( 10 g ) compounds displaying optimal activity (MIC 1.562 μg/mL, K_D 0.22 μM ( 10 f ) and 4.81 μM ( 10 g )). The spectroscopic data showed that all the synthesised compounds produced a type II red shift of the heme Soret band indicating either direct binding to heme iron or (where less extensive Soret shifts are observed) putative indirect binding via an interstitial water molecule. Evaluation of biological and physicochemical properties identified the following as requirements for activity: LogP >4, H-bond acceptors/H-bond donors 4/0, number of rotatable bonds 5–6, molecular volume >340 ų, topological polar surface area <40 Ų.     

Sliding mode control for a diffuse interface tumor growth model coupling a Cahn–Hilliard equation with a reaction–diffusion equation

We consider the sliding mode control (SMC) problem for a diffuse interface tumor growth model coupling a Cahn–Hilliard equation with a reaction–diffusion equation perturbed by a maximal monotone nonlinearity. We prove existence and regularity of strong solutions and, under further assumptions, a uniqueness result. Then, we show that the chosen SMC law forces the system to reach within finite time a sliding manifold that we chose in order that the tumor phase remains constant in time.     

Study of blood collection and sample preparation for analysis of vitamin D and its metabolites by liquid chromatography–tandem mass spectrometry

The analysis of vitamin D status, with special emphasis on 25-hydroxyvitamin D and 1,25-dihydroxyvitamin D, is gaining interest in clinical studies due to the classical and non-classical effects attributed to this prohormone. In this research, the influence of the two steps preceding determination (viz. sample collection and preparation) on the quantitative analysis of vitamin D and its more important metabolites has been studied. Two preparation approaches, deproteination and solid-phase extraction (SPE), have been evaluated in terms of sensitivity to delimit their application, thus establishing that detection of 1,25-dihydroxyvitamin D cannot be addressed by protein precipitation. Concerning sample collection, serum and plasma reported high accuracy (above 83.3%) for vitamin D and metabolites, while precision, expressed as relative standard deviation, was below 12.9% for all analytes in both samples. Statistical analysis revealed that serum and plasma provided similar physiological levels for vitamin D₃, 24,25-dihydroxyvitamin D₃ and 25-hydroxyvitamin D₃, while significantly different levels were obtained for 1,25-dihydroxyvitamin D₃, always higher in plasma than in serum. Sample collection and treatment have proved to be significant in the analysis of vitamin D and its relevant metabolites.     

基于CEEMD的重大事件对香港住宅价格影响的实证分析

应用互补集成经验模态分解（CEEMD）方法对香港1997―2018年的住宅价格月度数据进行了分解，将经过重构后的数据分成高频序列、低频序列与残差项。将BP多断点检测应用于低频序列，并结合样本时段内的重大事件进行实证分析。结果表明：1997年亚洲金融风暴对房价的影响大于2008年金融危机；外部经济体的救市政策间接地影响香港房价；在经济不景气的大环境下“孙九招”政策没有立即见效；资本投资者入境计划、住房供给调整与按揭贷款调整对房价的影响较为显著；税收调整对房价影响不显著、对交易量影响显著；SARS爆发使住宅价格下降约1%。