光晶格中双组分偶极玻色-爱因斯坦凝聚体的调制不稳定性

利用线性稳定性分析的方法,对光晶格中双组分偶极玻色-爱因斯坦凝聚体(Bose-Einstein condensates,简称BECs)的调制不稳定性进行了研究.得到了光晶格中双组分偶极BECs原子系统调制不稳定性区域的分布与在位相互作用和由偶极-偶极相互作用所导致的格点间BECs相互作用之间的关系.结果显示,格点间BECs的相互作用对光晶格中双组分偶极BECs的调制不稳定性有较大的影响,这可为实际应用中如何操控双组分偶极BECs提供有用的信息. 关键词： 光晶格 双组分玻色-爱因斯坦凝聚体 调制不稳定性 偶极-偶极相互作用     

两种卤代甾体肟类化合物的合成(英文)

从胆固醇出发,经卤代反应、布朗反应、琼斯试剂氧化、肟化四步反应,合成了两种卤代甾体肟类化合物:3-氯胆甾-6-肟和3-氟胆甾-6-肟。通过红外光谱和核磁共振谱表征了它们的结构。     

异喹啉类化合物抑制肥大细胞脱颗粒活性的3D-QSAR研究

对一组抑制肥大细胞脱颗粒的异喹啉类化合物的活性及毒性进行了3D-QSAR研究,采用距离比较法(DISCO)得到了它们的药效团模型,通过选择不同的叠合方式,建立了相关性很好的比较分子力场分析(CoMFA)模型,其交叉验证参数R^2~cv分别为0.654和0.662,非交叉验证的相关系数分别为0.990与0.983,通过查阅统计量F表,表明活性及毒性模型的置信度都大于99%,显示模型具有较强的预测能力,并在此基础上进行了新活性先导化合物的设计,得到了预测活性高以及预测毒性低的新结构,合成实验正在进行之中。     

电压应力下超薄栅氧化层n-MOSFET的击穿特性

研究了90nm工艺下栅氧化层厚度为1.4nm的n-MOSFET的击穿特性，包括V-ramp(斜坡电压)应力下器件栅电流模型和CVS(恒定电压应力)下的TDDB(经时击穿)特性，分析了电压应力下器件的失效和退化机理.发现器件的栅电流不是由单一的隧穿引起，同时还有电子的翻越和渗透.在电压应力下，SiO₂中形成的缺陷不仅降低了SiO₂的势垒高度，而且等效减小了SiO₂的厚度(势垒宽度).另外，每一个缺陷都会形成一个导电通道，这些导电通道的形成增大了栅电流，导致器件性能的退化，同时栅击穿时间变长. 关键词： 超薄栅氧化层 斜坡电压 经时击穿 渗透     

含芳烃废水的C1O2催化氧化处理

在自行设计、建立的废水催化氧化反应实验装置上对氯酚、苯酚及苯胺废水进行了C1O2催化氧化处理。苯酚、邻氯苯酚、苯胺的去除率分别达到99．5％、99．3％和97．86％，而相应的CODcr去除率分别为81．6％、83．1％和83．54％．通过对反应中间产物的测定分析发现，用ClO2作氧化剂，在常温常压下催化氧化废水中的芳烃化合物，可以将大分子苯环类污染物氧化分解成小分子的中间产物，从而提高了废水的可生化性，这为ClO2催化氧化技术与生化技术组合处理提供了可行性．     

对化学反应数据分类获取反应知识的新方法

尽管已有大量化学反应数据可供使用,但化学家仍常常感到很难便捷地从中得到所需的信息.这主要是由于反应数据库基于结构的检索方法与化学家解决问题的方法相去甚远.为解决这一问题而发展了一种通过对反应进行二级分类得到精细描述反应知识的层次模型的方法.第一次分类时不同的同类反应都在由一组普适性好的称作反应结构一级描述符构成的空间中进行.在第一次分类结果的基础上,得到每一类反应的公共结构特征作为第二次分类的结构描述符,利用它们进行更精细的分类,即可从原始反应数据中得到所需的基核反应.由特定反应、基核反应和基型反应就可将反应知识更合理地组织在同类反应知识库中,使它们得到更好的利用.     

GaAs基底上金纳米粒子的二维组装及其表面增强喇曼散射活性

利用巯基苯胺作耦联分子,成功地将Au纳米粒子组装到GaAs(100)表面上,并且用TM-AFM观察了纳米粒子在表面上的分布情况.Raman研究表明,该基底显示出表面增强喇曼散射活性.     

From pharmacophore to leads: Bioactive compound discovery via computer-aided techniques

Based on the concept of Green Chemistry, a new procedure of finding bioactive compounds and their synthetic routes by computer-aided techniques was proposed. The procedure consists of pharmacophore search against a 3D structural database of natural products for lead discovery and computer-aided synthesis design for avoiding unuseful synthetic experiments. This work demonstrated that computer aided drug design and synthesis design would help us to make the consideration of environmental concerns systematically, rather than having to deal later with the unnecessary waste chemicals. Thus, it is shown that chemical computer-aided design (CAD) is an indispensable part of Green Chemistry.     

Degradation of the transconductance of gate-modulated generation current in nMOSFET

The degradation of transconductance (G) of gate-modulated generation current I_GD in LDD nMOSFET is investigated. The G curve shifts rightward under the single electron-injection-stress (EIS). The trapped electrons located in the gate oxide over the LDD region (Q_L) makes the effective drain voltage minish. Accordingly, the G peak in depletion (G_MD) and that in weak inversion (G_MW) decrease. It is found that Δ G_MD and Δ G_MW each have a linear relationship with the n-th power of stress time (tⁿ) in dual-log coordinate: Δ G_MD ∝ tⁿ, Δ G_MD ∝ tⁿ (n=0.25). During the alternate stress, the injected holes neutralize Q_L induced by the previous EIS. This neutralization makes the effective V_D restore to the initial value and then the I_GD peak recovers completely. Yet the threshold voltage recovery is incomplete due to the trapped electron located over the channel (Q_C). As a result, G_MW only recovers to the circa 50% of the initial value after the hole-injection-stress (HIS). Instead, G_MD is almost recovered. The relevant mechanisms are given in detail.     

3D-QSAR Study on Apicidin Inhibit Histone Deacetylase

For Histone Deacetylase (HDAC) Inhibitor, four 3D-QSAR models for four types of different activities, were constructed.The cross-valldated q^2 value of CoMFA Model 1 is 0.624 and the noncross-validated r2 value is 0.939. The cross-validated q^2 value of Model 2 for training set is 0.652 and the noncross-validated r^2 value is 0.963. The cross-validated q^2 value for Model 3 is 0.713, with noncross-validated r^2 value 0.947. The crossvalidated q2 value for Model 4 is 0.566 with noncross-validated r^2 value 0.959. Their predicted abilities were validated by different test sets which did not include in training set. Then the relationship between substituents and activities was analyzed by using these models and the main influence elements in different positions (positions 8 and 14) were found. The polar donor electron group of position 8 could increase the activity of inhibition of HDAC, because it could form chelation with the catalytic Zn. Suitable bulk and positive groups at position 14 are favorable to anti-HDAC activity. These models could web interpret the relationship between inhibition activity and apicidin structure affording us important information for structurebased drug design.