Intense violet-blue photoluminescence in BaZrO3 powders: A theoretical and experimental investigation of structural order-disorder

Intense violet-blue photoluminescence (PL) emission at room temperature was verified in BaZrO₃ (BZO) powders with structural order-disorder. Ab-initio calculations, ultraviolet-visible absorption spectroscopy and PL were performed. Theoretical results showed that the local disorder in the network-formed Zr clusters present an important role in the formation of hole-electron pair. The experimental data and theoretical results are in agreement, indicating that the PL emission in BZO powders can be related to the structural order-disorder degree in the lattice.     

Theory of electrically controlled exhibition of circular Bragg phenomenon by an obliquely excited structurally chiral material – Part 2: Arbitrary dc electric field

Numerical examination of the solution of the boundary-value problem of the reflection and transmission of a plane wave due to a slab of an electro-optic structurally chiral material (SCM) indicates that the exhibition of the circular Bragg phenomenon by the SCM can be controlled not only by the sign and the magnitude of a dc electric field but also by its orientation in relation to axis of helicoidal non-homogeneity of the SCM. Thereby, the possibility of electrical control of circular-polarization filters has been extended.     

β-榄香烯含S,Se糖苷衍生物的设计合成

以β-榄香烯(1)为先导化合物, 经由其13位氯代物(2), 依据生物电子等排原理将具有相似共价半径的杂原子S和Se分别引入到β-榄香烯的骨架中, 得到一对相应的类似物3和6; 进而通过多种方法与系列糖供体对接, 立体选择性地合成了相应的乙酰化1,2-反式糖苷类衍生物11a~11c和12a~12c, 经水解脱去保护基团, 得到目标产物β-榄香烯含S糖苷13a~13c及其类似物β-榄香烯含Se糖苷14a~14c. 目标化合物的结构经IR, 1H NMR, 13C NMR, 77Se NMR, HRMS等方法确证.     

跨采巷道围岩结构稳定性亚分类及其应用

建立了反映跨采巷道具体稳定状态的围岩结构稳定性指标,以实测资料为样本确定出指标权值,采用模糊ISODATA 聚类分析方法得到结构稳定性亚分类模式,提供了结构稳定性实用分类方案,可应用于跨采巷道稳定性预测与支护设计。     

β-环糊精与几种菁染料包合物的动态结构及包合平衡的NMR研究

用核磁共振方法研究了β-CD与三种菁染料3,3′-二（3-磺丙基）噻菁三乙胺盐(d-yeA)、3,3′-二（3-磺丙基）-5-氯-噻菁三乙胺盐(dyeB)和3,3′-二（3-磺丙基） -5,5′-二苯基-9-乙基恶碳菁(dyeC)在溶液中的包合现象和包合物的动态结构,实验发现β-CD环糊精疏水腔中的H-3和H-5以及三种菁染料的芳环上质子的化学位移由于形成包合物而发生明显变化, 而且峰的位置随包合程度的不同而不同. 实验中发现包合物的荧光强度随β-CD浓度增加而减弱,相应计算表明β-CD与三种菁染料形成了1∶1的包合物.本文研究了三种包合物中主体部分OH-3和OH-6的化学位移随温度变化的情况,获得了包合物中氢键强弱的信息, 通过NMR化学位移滴定法计算得到了三种包合物在水溶液中的稳定常数, 在上述工作的基础上,本文提出了三种包合物的结构模型,描述了客体进入主体腔中的动态过程.     

网络状表面结构纳米氧化锌的发光特性

为研究表面形貌对微纳结构氧化锌晶体光学特性的影响,利用气相传输法制备了一种具有特殊表面结构的纳米氧化锌颗粒状样品.应用X射线衍射谱、电子能量散射谱和扫描电镜等对样品结构和形貌进行了分析,结果表明样品具有三种层次结构组成的网络状表面形貌|室温下以波长355 nm激光激发样品,观察到紫外峰明显被抑制的发光谱.基于样品表面周期性微结构,用时域有限差分法和严格耦合波分析法对样品发光谱特性及成因进行仿真研究.结果表明,发光谱中紫外峰的被削弱与材料能级结构无关,其形成机理缘于样品表面类蝴蝶翅膀表面微结构,类似于光子晶体表面结构颜色.     

Study on transient aerodynamic characteristics of parachute opening process

In the research of parachute, canopy inflation process modeling is one of the most complicated tasks. As canopy often experiences the largest deformations and loadings during a very short time, it is of great difficulty for theoretical analysis and experimental measurements. In this paper, aerodynamic equations and structural dynamics equations were developed for describing parachute opening process, and an iterative coupling solving strategy incorporating the above equations was proposed for a small-scale, flexible and flat-circular parachute. Then, analyses were carried out for canopy geometry, time-dependent pressure difference between the inside and outside of the canopy, transient vortex around the canopy and the flow field in the radial plane as a sequence in opening process. The mechanism of the canopy shape development was explained from perspective of transient flow fields during the inflation process. Experiments of the parachute opening process were conducted in a wind tunnel, in which instantaneous shape of the canopy was measured by high velocity camera and the opening loading was measured by dynamometer balance. The theoretical predictions were found in good agreement with the experimental results, validating the proposed approach. This numerical method can improve the situation of strong dependence of parachute research on wind tunnel tests, and is of significance to the understanding of the mechanics of parachute inflation process. The project supported by the National Natural Science Foundation of China (10377006). The English text was polished by Yunming Chen.     

Structural Effect on Electron Impact Decomposition of 1, 3- and 1, 4-Cyclohexane Dinitrites

Alkyl dinitrites have attracted attention as an important type of nitrosating agent and a pollution source in atmosphere. The reactivity and chemistry of alkyl dinitrites induced by the two ONO functional groups are relatively unknown. In this work, decompositions of 1, 3-cyclohexane dinitrite and 1, 4-cyclohexane dinitrite are studied by electron impact ionization mass spectroscopy (EI-MS). Apart from NO⁺ ($m/z$=30), fragment ions $m/z$=43 and 71 are the most abundant for the 1, 3-isomer. On the other hand, fragments $m/z$=29, 57, 85, and 97 stand out in the EI-MS spectrum of 1, 4-isomer. Possible dissociation mechanisms of the two dinitrites are proposed by theoretical calculations. The results reveal that the ring-opening of 1, 3-cyclohexane dinitrite mainly starts from the intermediate ion (M-NO)⁺ by cleavage of two $\alpha$C-$\beta$C bonds. For 1, 4-cyclohexane dinitrite, in addition to the decomposition via intermediate (M-NO)⁺, cleavage of $\beta$C-$\beta$C bonds can occur directly from the parent cation M⁺. The results will help to understand the structural related chemistry of alkyl dinitrites in atmosphere and in NO transfer process.     

丹皮酚类化合物及其生物活性研究进展

丹皮酚,即2-羟基-4-甲氧基苯乙酮,为一种天然酚类化合物,分离于毛莨科植物牡丹(Paeonia suffruticosa)的根皮和萝藦科植物徐长卿(Cynanchum paniculatum)的全株.由于丹皮酚特有的酚酮结构骨架,现代生物科学研究表明其具有广泛的生物活性.本文概述了丹皮酚的提取与合成及其生物活性,重点...     

碳纳米管封装表面异构Si20融化的结构演变

采用分子动力学方法模拟一种硅的特殊结构（表面异构的硅十二面体结构）填充到扶手型单壁纳米管组成的复合结构的加热过程,通过可视化,键角分布,二面角分布等分析方法来研究这种结构在碳纳米管中的稳定性和结构演变情况。研究发现这种结构在碳纳米管中是非常稳定的,并且随着温度的升高,硅纳米团簇的四面体结构开始减少,近邻原子数目有所增加,但不超过8个。该复合结构是由二十个四面体组成的正十二面体,通过模拟分析可知这种结构具有相当高的稳定性,一部分原因是正四面体的单臂纳米管比较稳定,对十二面体结构的硅起了一定的保护作用;另一部分原因是Si20的正十二面体本身具有较高稳定度,这一点我们通过可视化软件发现这种团簇是缩成一团而并不是从中间裂开观察得到。