How to identify dislocations in molecular dynamics simulations?

Dislocations are of great importance in revealing the underlying mechanisms of deformed solid crystals.With the development of computational facilities and technologies,the observations of dislocations at atomic level through numerical simulations are permitted.Molecular dynamics(MD)simulation suggests itself as a powerful tool for understanding and visualizing the creation of dislocations as well as the evolution of crystal defects.However,the numerical results from the large-scale MD simulations are not very illuminating by themselves and there exist various techniques for analyzing dislocations and the deformed crystal structures.Thus,it is a big challenge for the beginners in this community to choose a proper method to start their investigations.In this review,we summarized and discussed up to twelve existing structure characterization methods in MD simulations of deformed crystal solids.A comprehensive comparison was made between the advantages and disadvantages of these typical techniques.We also examined some of the recent advances in the dynamics of dislocations related to the hydraulic fracturing.It was found that the dislocation emission has a significant effect on the propagation and bifurcation of the crack tip in the hydraulic fracturing.     

Improved Enantioselective Synthesis of Protected (3S,4S)-4-Amino-3,5-dihydroxypentanoic Acid (ADPA)

An improved enantioselective synthesis of protected (3S,4S)-4-amino-3,5-dihydroxypentanoic acid (ADPA) from L-serine has been developed. Enantioselectivity is improved by replacing the methyl ester with the tert-butyl ester and using neutral magnesium salt of esters to give β-keto ester.     

Controllable synthesis of high loading LiFePO₄/C nanocomposites using bimodal mesoporous carbon as support for high power Li-ion battery cathodes

Mesoporous LiFePO4/C composites containing 80 wt% of highly dispersed LiFePO4 nanoparticles(4-6 nm) were fabricated using bimodal mesoporous carbon(BMC) as continuous conductive networks. The unique pore structure of BMC not only promises good particle connectivity for LiFePO4, but also acts as a rigid nano-confinement support that controls the particle size. Furthermore, the capacities were investigated respectively based on the weight of LiFePO4 and the whole composite. When calculated based on the weight of the whole composite, it is 120 mAh·g-1at 0.1 C of the high loading electrode and 42 mAh·g-1at 10 C of the low loading electrode. The electrochemical performance shows that high LiFePO4 loading benefits large tap density and contributes to the energy storage at low rates, while the electrode with low content of LiFePO4 displays superior high rate performance, which can mainly be due to the small particle size, good dispersion and high utilization of the active material, thus leading to a fast ion and electron diffusion.     

多元醇一步法制备高碳烃液体燃料的研究

在较温和的条件下,山梨醇和木糖醇被氢碘酸还原转化为高碳烃液体燃料。产物采用GC-MS和FT-IR进行定量分析与表征,并对高碳烃产品的理化性质进行了测定。结果表明,以山梨醇为原料制备的高碳烃产物主要是包括C12H16、C12H18、C12H20、C12H22和C18H26在内的烷烃、烯烃和芳香烃等化合物,烃类的总产率可达85.1%。以木糖醇为原料的反应过程与山梨醇相似,但所得高碳烃是以C10和C15为主的烃类化合物,产率为62.8%。实验还以质量分数为50%的山梨醇和50%的木糖醇混合物为原料制备了高碳烃,结果发现,产物中除C10、C12、C15和C18烃外,还有一定量的C11烃生成,高碳烃产率为65.4%。反应产物经碱化、旋转蒸发和减压蒸馏后分离得到纯度较高的高碳烃,其含水量低于0.2%,常温下运动黏度为3.15~3.17 mm2/s,密度为0.830~0.840 g/mL,含氧量为1.8%~2.1%,热值高于43 MJ/kg。高碳烃的生成是由于多元醇被还原过程中C-I键的极性反转和分子间C-C键的偶联导致。     

箱型结构内部爆炸破坏研究进展

结构内部爆炸破坏机理和规律是常规武器毁伤效能预测与评估、建筑物和舰船抗爆防护设计的重要支撑。基于结构内爆炸载荷、内部爆炸作用下结构塑性响应、内部爆炸作用下箱壁结构破坏模式、内部爆炸作用下多箱型结构破坏模式和分布四个方面详细论述了箱型结构内部爆炸破坏的研究现状及存在的问题,并对内部爆炸后续研究给出了建议。建议研究并建立更加复杂的结构内部爆炸载荷和破坏效应描述模型、内部爆炸作用下箱壁的动力响应机理、多箱型结构与内部爆炸波产生的耦合效应、内部爆炸作用下结构的破坏模式和破坏范围的快速准确预测方法等。     

Comparison of photocatalytic performance of anatase TiO2 prepared by low and high temperature route

Anatase TiO₂ was prepared by a facile sol-gel method at low temperature through tailoring the pH of sol-gel without calcination. As a control, anatase TiO₂ was also synthesized by the conventional sol-gel process, in which calcination at 500 °C was required to transform the amorphous oxide into highly crystalline anatase. As-prepared samples were characterized by X-ray powder diffraction (XRD), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS) and photoluminescence spectroscopy (PL). Their photocatalytic activities were evaluated by degradation of methyl orange under UV light irradiation. On the basis of experiment results, it could be concluded that TiO₂ prepared by low temperature route showed more advantages in small particle size, highly dispersion nature, abundance of surface hydroxyl groups, strong PL signal, and high photocatalytic activity over TiO₂ obtained by the conventional sol-gel process. Furthermore, the reason of the former possessing higher photocatalytic activity was discussed.     

Tumor‐Exocytosed Exosome/Aggregation‐Induced Emission Luminogen Hybrid Nanovesicles Facilitate Efficient Tumor Penetration and Photodynamic Therapy

The development of novel photosensitizing agents with aggregation‐induced emission (AIE) properties has fueled significant advances in the field of photodynamic therapy (PDT). An electroporation method was used to prepare tumor‐exocytosed exosome/AIE luminogen (AIEgen) hybrid nanovesicles (DES) that could facilitate efficient tumor penetration. Dexamethasone was then used to normalize vascular function within the tumor microenvironment (TME) to reduce local hypoxia, thereby significantly enhancing the PDT efficacy of DES nanovesicles, and allowing them to effectively inhibit tumor growth. The hybridization of AIEgen and biological tumor‐exocytosed exosomes was achieved for the first time, and combined with PDT approaches by normalizing the intratumoral vasculature as a means of reducing local tissue hypoxia. This work highlights a new approach to the design of AIEgen‐based PDT systems and underscores the potential clinical value of AIEgens.     

Overview of Ionogels in Flexible Electronics

Ionogels have aroused wide interests in the field of flexible electronics. The combination of solid‐state networks and ionic liquids opens up thousands of possibilities for ionogels. The unique structures of ionogels endow them excellent mechanical properties, conductivity and thermal stability to approach the challenge of flexible electronic. A large number of new ionogels have been developed by different methods including the exchange of solution, polymeric ionic liquid and in‐situ reactions in ionic liquids (gelation of low molecular weight gelators, self‐assembly of block polymers, formation of double‐network structure, ionogel nanocomposites and direct polymerization of polymerizable monomers). The aim of this review is to discuss different preparation methods of ionogels and the comparison of their advantages.     

A capillary electrophoresis strategy to sensitively detect dynamic properties of coiled coil polypeptides

The self‐assembly behavior of polypeptides plays an essential role to form biological and functional macromolecules, which have attracted a lot of attention due to their excellent characters. Understanding the polypeptide self‐assembly systems and dynamic behaviors is fundamental to improve the potential of biomedical applications. In this work, coiled coil polypeptides PC₁₀ and PC₁₀P were designed and biosynthesized. PC₁₀ and PC₁₀P could form nanogels when the concentration of polypeptides was less than 2% (m/v). The dynamic behaviors of PC₁₀ and PC₁₀P were measured by Förster resonance energy transfer method based on a capillary electrophoresis system. The Förster resonance energy transfer efficiency of this system was 60.4%, and the distance of self‐assembled domains in the polypeptides was calculated as 6.14 nm, demonstrating that the exchange behavior occurred between two different polypeptides containing the same coiled coil region.     

氧碘化学激光器增益谱线的实验研究

 利用可调谐二极管激光器为探测光源, 直接测量了氧碘化学激光器的增益谱线的精细结构及其各谱线所占比例。同时用碘原子吸收池标定了六条谱线。