Fe掺杂α-Bi2O3光电性质的第一性原理研究

采用第一性原理杂化泛函HSE06方法对Fe掺杂α-Bi2 O3的电子结构和光学性质进行了计算研究.结果表明,Fe掺杂α-Bi2 O3体系有较小的结构变形,本征α-Bi2 O3的禁带宽度为2.69 eV,Fe掺杂使α-Bi2 O3的禁带宽度减小(约为2.34 eV).对其光学性质研究得出Fe掺杂扩展了α-Bi2 O3对可...     

Metabonomics Study of the Hematopoietic Effect of Medicinal Wine Maoji Jiu on a Blood Deficiency Rat Model by Ultra-High-Performance Liquid Chromatography Coupled to Quadrupole Time-of-Flight Mass Spectrometry and a Pattern Recognition Approach

Maoji Jiu (MJ) is a kind of medicinal wine that has been widely used by Chinese people for many years to nourish and promote blood circulation. The purpose of this study was to investigate the hematopoietic effect of MJ on the metabolism of blood deficient rats and to explore the underlying hematopoietic regulation mechanisms. Blood deficiency model rats were induced by subcutaneous injection of N-acetylphenylhydrazine (APH) and intraperitoneal injection of cyclophosphamide (CTX). The plasma metabolic fingerprints of blood deficiency model rats with and without MJ treatment were obtained by using metabonomics based on ultra-high-performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (UHPLC–QTOF/MS). Orthogonal partial least squares-discriminant analysis (OPLS–DA) was used to evaluate the hematopoietic effect of MJ and identify potential biomarkers in the plasma of blood deficiency model rats. The levels of white blood cells (WBC), red blood cells (RBC) and hemoglobin (HGB) and the activity of antioxidant capacity showed a recovery trend to the control group after MJ treatment, while the dose of 10 mL/kg showed the best effect. In this study, thirteen potential biomarkers were identified, which were mainly related to seven metabolic pathways, including linoleic acid metabolism, d-glutamine and d-glutamate metabolism, alanine, aspartate and glutamate metabolism, tryptophan metabolism, pyrimidine metabolism, porphyrin and chlorophyll metabolism and arginine biosynthesis. Metabolomics was applied frequently to reflect the physiological and metabolic state of organisms comprehensively, indicating that the rapid plasma metabonomics may be a potentially powerful tool to reveal the efficacy and enriching blood mechanism of MJ.     

金催化乙炔氢氯化的密度泛函理论研究进展

乙炔氢氯化(AH)是生产氯乙烯的主要途径之一,传统上使用高毒性的汞催化剂,因此开发无汞催化剂迫在眉睫。金(Au)催化剂是最有潜力的替代催化剂之一,然而其活性Au物种、反应物的活化过程或反应过渡态结构等催化机理仍不够清晰。密度泛函理论（DFT）在研究由Au催化AH的反应机理中发挥了极其重要的作用。本文综述了DFT对金催化剂活性位点、反应物在催化剂上的吸附性质及反应机理的研究进展。重点讨论了DFT对阳离子金和金簇催化AH反应过程的模拟计算,包括Au电子状态、其它原子掺杂及金簇尺寸和形状对催化AH反应影响的模拟。结果表明DFT模拟计算在微观分子尺度上研究反应物的吸附、反应中间体及过渡态等方面发挥了关键作用,对理解Au催化AH反应机理做出了重要贡献。     

一类具有Neumann边界条件的曲率方程解的估计

研究了一类具有Neumann边界条件的抛物方程解的性质,通过微分方法得到了一类边值问题解的估计,并得到了拟线性方程解的存在性.     

A MXene-derived redox homeostasis regulator perturbs the Nrf2 antioxidant program for reinforced sonodynamic therapy

Ultrasound (US)-mediated sonodynamic therapy (SDT) has emerged as a spatiotemporally controllable therapeutic modality in combating cancer because of its high tissue-penetration depth and minimal invasiveness. However, the elevated nuclear factor erythroid 2-related factor 2 (Nrf2) antioxidant program in cancer cells can serve as a chief reactive oxygen species (ROS) detoxification system to alleviate oxidative injury and promote tumorigenesis, and thus greatly antagonize the therapeutic efficacy of ROS-mediated anticancer therapies. Herein, we report that vanadium carbide MXene-derived carbon dots (PMQDs) can act as high-efficacy sonosensitizers to efficiently generate ROS upon US irradiation and simultaneously hinder the Nrf2 antioxidant program for enhanced sonodynamic therapy of cancer. These PMQDs show superior US-triggered ROS generating ability because of their efficient migration/separation of electron–hole pairs and narrow bandgap. Importantly, these PMQDs can serve as efficient redox homeostasis regulators to perturb the Nrf2 antioxidant mechanism and thus reduce its effects on ROS neutralization for enhanced SDT efficacy. Overall, the present study will not only provide a new paradigm to augment SDT by perturbing the Nrf2 antioxidant program, but also give valuable insights into developing high-efficacy MXene-derived nanoagents for cancer therapy.

A redox homeostasis regulator has been developed as a high-efficacy sonosensitizer to efficiently generate reactive oxygen species upon ultrasound irradiation and simultaneously hinder the Nrf2 antioxidant program for enhanced sonodynamic therapy.     

Dynamic Variation of Amino Acid Contents and Identification of Sterols in Xinyang Mao Jian Green Tea

As important biomolecules in Camellia sinensis L., amino acids (AAs) are considered to contribute to the overall green tea sensory quality and undergo dynamic changes during growth. However, limited by analytical capacity, detailed AAs composition in different growth stages remains unclear. To address this question, we analyzed the dynamic changes of 23 AAs during leaf growth in Xinyang Mao Jian (XYMJ) green tea. Using amino acid analyzer, we demonstrated that most AAs are abundant on Pure Brightness Day and Grain Rain Day. After Grain Rain, 23 AAs decreased significantly. Further analysis shows that theanine has a high level on the day before Spring Equinox and Grain Rain, accounting for 44–61% of the total free AAs content in tea leaves. Glu, Pro, and Asp are the second most abundant AAs. Additionally, spinasterol and 22,23-dihydrospinasterol are first purified and identified in ethanol extract of XYMJ by silica gel column chromatography method. This study reveals the relationship between plucking days and the dynamic changes of AAs during the growth stage and proves the rationality of the traditional plucking days of XYMJ green tea.     

钾明矾蓄热性能的研究与改善

钾明矾(KAl(SO4)2·12H2O)有较高的潜热和良好的导热性(熔化热232.4kJ/kg,导热系数为0.55W/m·K),熔点为91℃,是中低温相变材料中较有开发价值的一种.但是它的过冷度高达19.8℃,并且由于相变过程伴随着结晶水的蒸发使无机盐的使用寿命大大降低.本文通过冷指法及添加成核剂的方法对硫酸铝钾的过冷现象进行了研究,结果表明成核剂NiSO4·6H2O、MgCl2·6H2O能较好的改善过冷现象,当MgCl2·6H2O的添加量为2;时可使过冷度降为零,且能保持钾明矾的相变温度而不使其降低.利用MgCl2·6H2O具有很强的吸湿性,可以补充相变过程中损失的水分,使相变材料的使用寿命大大提高.     

陶瓷材料疏水性能的研究进展

本文简述了疏水性表面的基本原理,分别从低表面能物质修饰和表面微细粗糙结构的构建两个方面,对疏水性陶瓷材料的制备技术和最新的成果进行了总结,介绍了其潜在的应用并对未来的研究方向作了展望.     

3英寸6H-SiC单晶的生长

SiC是宽带隙半导体材料的典型代表,具有优良的热学、力学、化学和电学性质,不但可以用作基于GaN的蓝色发光二极管的衬底材料,同时又是制作高温、高频、大功率电子器件的最佳材料之一,因此高质量、大直径SiC单晶的生长一直是材料研究领域的热点课题。目前美国的Cree公司在SiC单晶生长领域研发方面起步早、投入大,SiC单晶的直径达到4英寸,处于领先地位。我国在“十五”期间投入了一定的人力、物力进行了SiC单晶生长的研究,在生长2英寸SiC单晶的工作中取得了一定的成绩[1],但更大直径的SiC单晶生长技术进展缓慢,至今未见国内报道。而对…     

Phenothiazine-based covalent organic frameworks with low exciton binding energies for photocatalysis

Designing delocalized excitons with low binding energy (E_b) in organic semiconductors is urgently required for efficient photochemistry because the excitons in most organic materials are localized with a high E_b of >300 meV. In this work, we report the achievement of a low E_b of ∼50 meV by constructing phenothiazine-based covalent organic frameworks (COFs) with inherent crystallinity, porosity, chemical robustness, and feasibility of bandgap engineering. The low E_b facilitates effective exciton dissociation and thus promotes photocatalysis by using these COFs. As a demonstration, we subject these COFs to photocatalytic polymerization to synthesize polymers with remarkably high molecular weight without any requirement of the metal catalyst. Our results can facilitate the rational design of porous materials with low E_b for efficient photocatalysis.

We report the construction of phenothiazine-based covalent organic frameworks, which exhibited diverse structures, the feasibility of bandgap engineering, and unprecedented ultralow exciton binding energy of ∼50 meV for photocatalytic polymerization.