硫缺陷型In2S3光催化剂高效分解水制氢研究

缺陷工程被认为是提高光催化剂分解水制氢性能的关键策略之一,然而有关缺陷诱导半导体材料电子结构演变并增强光生载流子传输机制尚不明确。在本研究中,我们通过简单的一步水热合成法成功构建了富含S缺陷的In2S3半导体光催化剂（VS-In2S3）,在模拟太阳光辐照下其光催化分解水产氢性能相比传统的In2S3（P-In2S3）提升了近一个数量级（达到221.18 μmol/g/h）。此外,利用自主研发的原位X射线光电子能谱（SI-XPS）结合相关密度泛函理论计算证实：S缺陷可诱导强还原性的低价态In（In(3-x)+）暴露,进而增强In位点对H2O的吸附和活化能力,因此,S缺陷型In2S3表现出显著增强的光催化析氢活性。此外,可视化观测到H2O分子在原位光照下脱质子转化为OH的分解水制氢过程。该研究为缺陷型光催化剂设计及光催化分解水反应机制和过程研究提供了一定的见解。     

In Silico Drug Repurposing of FDA-Approved Drugs Highlighting Promacta as a Potential Inhibitor of H7N9 Influenza Virus

Influenza virus infections continue to be a significant and recurrent public health problem. Although vaccine efficacy varies, regular immunisation is the most effective method for suppressing the influenza virus. Antiviral drugs are available for influenza, although two of the four FDA-approved antiviral treatments have resulted in significant drug resistance. Therefore, new treatments are being sought to reduce the burden of flu-related illness. The time-consuming development of treatments for new and re-emerging diseases such as influenza and the high failure rate are increasing concerns. In this context, we used an in silico-based drug repurposing method to repurpose FDA-approved drugs as potential therapies against the H7N9 virus. To find potential inhibitors, a total of 2568 drugs were screened. Promacta, tucatinib, and lurasidone were identified as promising hits in the DrugBank database. According to the calculations of MM-GBSA, tucatinib (−54.11 kcal/mol) and Promacta (−56.20 kcal/mol) occupied the active site of neuraminidase with a higher binding affinity than the standard drug peramivir (−49.09 kcal/mol). Molecular dynamics (MD) simulation studies showed that the C-α atom backbones of the complexes of tucatinib and Promacta neuraminidase were stable throughout the simulation period. According to ADME analysis, the hit compounds have a high gastrointestinal absorption (GI) and do not exhibit properties that allow them to cross the blood–brain barrier (BBB). According to the in silico toxicity prediction, Promacta is not cardiotoxic, while lurasidone and tucatinib show only weak inhibition. Therefore, we propose to test these compounds experimentally against the influenza H7N9 virus. The investigation and validation of these potential H7N9 inhibitors would be beneficial in order to bring these compounds into clinical settings.     

天然紫杉烷类化合物的核磁共振氢谱特征

在系统分析天然紫杉烷类化合物核磁共振氢谱的基础上，对具有不同骨架类型的天然紫杉烷类二萜化合物的核磁共振氢谱的特征进行了总结, 提供了部分不同类型的紫杉烷类化合物的核磁共振氢谱图. 这些¹H NMR特征对于紫杉烷类化合物的结构确定非常有益.     

Molecular Beam Epitaxy of Nonstoichiometric Semiconductors and Multiphase Material Systems

When arsenides are grown by molecular beam epitaxy at low substrate temperatures, as much as 2% excess arsenic can be incorporated into the epilayer. This excess arsenic is in the form of antisites, but there is also a substantial concentration of gallium vacancies. With anneal, there is a significant decrease in the arsenic antisite and gallium vancancy concentrations as the excess arsenic precipitates. With further anneal, the arsenic precipitates coarsen. This combination of low substrate temperature molecular beam epitaxy and a subsequent anneal results in a broad spectrum of materials, from highly defected epilayers to a two-phase system of semimetallic arsenic precipitates in an arsenide semiconductor matrix. These materials exhibit some very interesting and useful electrical and optical properties.     

Effect of H impurity on misfit dislocation in Ni-based single-crystal superalloy： molecular dynamic simulations

The effect of H impurity on the misfit dislocation in Ni-based single-crystal superalloy is investigated using the molecular dynamic simulation.It includes the site preferences of H impurity in single crystals Ni and Ni 3 Al,the interaction between H impurity and the misfit dislocation and the effect of H impurity on the moving misfit dislocation.The calculated energies and simulation results show that the misfit dislocation attracts H impurity which is located at the γ/γˊinterface and Ni₃ Al and H impurity on the glide plane can obstruct the glide of misfit dislocation,which is beneficial to improving the mechanical properties of Ni based superalloys.     

脉冲高功率离子二极管的动力学模拟

基于等离子体的爆炸发射模型,利用自洽的2.5维的胞中粒子（PIC）模拟程序MAGIC模拟了平板型磁绝缘离子二极管中电子和质子的动力学特性。给出了电压为300kV,外加磁场为2倍临界磁场情况下的二极管特性,阴阳极间隙中带电粒子的空间和相空间分布,以及净电荷密度分布和电场分布,结果表明,引出束流密度比单离子Child-Langmuir公式计算的结果大5倍;外加磁场导致在阴极附近形成虚阴极。空间电荷使得阴阳极间隙中电场扰动和增强。     

离子通道电子束回旋脉塞的等离子体波效应

研究了离子通道回旋电子束脉塞（ICECM）中的等离子体波非线性效应。利用流体理论与自洽非线性理论方法对ICECM中等离子体波效应的微观机理进行了分析。研究发现,等离子体波加强了电子束的纵向群聚,束-波互作用的能量交换效率及系统增益得到明显提高。数值模拟计算表明,对于中等等离子体密度、1.5kA电流和1MV加速电压的电子束,系统能够获得的脉冲功率和频率分别为200MW和280GHz的毫米波束。     

电子束泵浦氩中高能电子分布的理论计算

改进了文献中报导的Boltzmann基本方程。与Boltzmann基本方程相比,改进后的Boltzmann方程更全面地描述了电子与基态氩原子碰撞的物理过程,并能计算出整个能量区间的电子分布。利用Boltzmann基本方程和改进的Boltzmann方程,对电子束泵浦氩中能量大于氩原子第一激发态能量(11.56eV)的高能电子分布函数进行了理论计算。计算中,选取了电子碰撞氩的微分电离截面和激发截面的解析表达式。对计算所得的稳态电子分布函数以及达到稳态分布所需的特征时间进行了分析和讨论。     

电子束、离子辅助和离子束溅射三种工艺对光学薄膜性能的影响

运用电子束、离子辅助和离子束溅射三种镀膜工艺分别制备光学薄膜,包括单层氧化物薄膜和增透膜,然后采取一系列测试手段,如Zygo轮廓仪、原子力显微镜、表面热透镜技术和X射线衍射等技术,来分析和研究不同的工艺对这些薄膜性能的不同影响,以判断合理的沉积工艺。     

Synthesis, Structure and H+/K+-ATPase Inhibitory Activity of Novel Triazolyl Substituted Tetrahydrobenzofuran Derivatives via One-pot Three-component Click Reaction

Eleven triazolyl substituted tetrahydrobenzofuran derivatives were synthesized in high yields as novel H⁺/K⁺‐ATPase inhibitor via one‐pot CuI‐catalyzed three‐component click reaction of azide, secondary amine and 3‐bromopropyne under mild conditions in water. Their structures were characterized by NMR, IR, ESI‐MS, elemental analysis and single‐crystal X‐ray diffraction analysis. Most of the target compounds exhibited better H⁺/K⁺‐ATPase inhibitory activity than commercial omeprazole with IC₅₀ values less than 15 µmol·L^?1. The initial structure‐activity analysis suggested that the triazole substituted by cycloalkyl, aromatic ring or O‐containing side‐chain seemed to be beneficial for enhancing the activity.