聚对苯乙炔的能带结构和关联能计算

在考虑电子-电子相互作用情况下,对基态非简并聚合物聚对苯乙炔(PPV)的长程关联能进行了理论计算,并用长程关联能对带隙进行修正,最后讨论了长程关联能对带隙的影响.在对PPV链的计算中发现,长程关联能先会随着链长N的增加而减小,但当链长大于10个PPV单元后,长程关联能会达到饱和.与由Hartree-Fock(HF)方法所得的能隙宽度比.长程关联能的修正会使得能隙降低,这种修正后的能隙宽度与实验结果一致.     

炸药颗粒压制成型数值模拟

 分析炸药压药过程中细观的力学行为,能够为改进压药工艺和提高炸药元件质量提供理论依据。建立了模压条件下炸药颗粒压制成型的计算模型。模型中炸药颗粒被认为是直径相同的球形颗粒,并按一定规律排列。利用非线性有限元计算方法,对炸药颗粒压制成型过程进行了数值模拟计算,分析了压制过程中炸药颗粒变形、受力和温度变化情况。结果表明：药粒在压缩中存在运动和变形两个阶段。在药粒运动阶段,应力集中主要出现在颗粒与约束面的接触部分;药粒进入了塑性变形后,药粒内部压力迅速升高且压力趋于一致。压缩过程中药粒温度升高,药床接近密实状态时,药床中心处药粒温度最高。     

铜Ⅱ化合物水解肌红蛋白活性位点的质谱研究

以铜(Ⅱ)化合物为金属模拟酶,通过聚丙烯酰胺凝胶电泳研究它们对肌红蛋白的水解作用,利用高效液相色谱-电喷雾质谱的测量方法替代传统的N端氨基酸序列分析结合基质辅助激光解吸电离飞行时间质谱或电喷雾质谱方法来检测得到的多肽片断分子量,据此确定水解反应的活性位点.结果得到分子量为10093.0,10388.0,6876.0和6581.0的4个片段,分别对应于Gly1-91,Gly1-Ala94,Ser92-Gly153和Thr95-Gly153, 表明Cu2+通过与肌红蛋白中His93的侧链配位,水解断裂位于其前后沿的第2个肽键,即:Gln91-Ser92和Ala94-Thr95,水解反应具有很高的选择性.位于His93前沿的活性位点特征与过去的研究结果一致,而His93后沿的活性位点,即His93-Ala94-Thr95序列中Thr95 N端是一个新位点.     

一种合成3,5-二取代异噁唑的新方法

研究了端基炔烃和醛肟在间氯过氧苯甲酸和催化量碘苯作用下的[3+2]环合反应, 结果表明, 该过程经过一个有机高价碘中间体而进行. 通过该反应, 端基炔烃在氧化剂间氯过氧苯甲酸和催化剂碘苯的作用下与醛肟反应, 常温下可得到产率良好并具有区域选择性的3,5-二取代异噁唑化合物. 本文考察了反应条件的影响, 提出了可能的反应机理, 为简便快速合成3,5-二取代异噁唑化合物提供了一种新方法.     

A Quninolylthiazole Derivatives as an ICT-Based Fluorescent Probe of Hg(II) and its Application in Ratiometric Imaging in Live HeLa Cells

As a structural analogue of pyridylthiazole, 2-(2-benzothiazoyl)-phenylethynylquinoline (QBT) was designed as a fluorescent probe for Hg(II) based on an intramolecular charge transfer (ICT) mechanism. The compound was synthesized in three steps starting from 6-bromo-2-methylquinoline, with moderate yield. Corresponding studies on the optical properties of QBT indicate that changes in the fluorescence ratio of QBT in response to Hg(II) could be quantified based on dual-emission changes. More specifically, the emission spectrum of QBT before and after interactions with Hg(II) exhibited a remarkable red shift of about 120 nm, which is rarely reported in ICT-based fluorescent sensors. Finally, QBT was applied in the two-channel imaging of Hg(II) in live HeLa cells.     

The Effect of Reclaim Softener on Properties of Reclaimed Rubber

The reclaiming process of full tire rubber powder with no treatment was carried out with a torque rheometer. The effect of reclaim softener types and loads on reclaiming and the properties of the revulcanized reclaimed rubber were investigated. The sol fraction significantly increased and the crosslink density gradually decreased with the increase of reclaim softener loads, but the reclaimed rubber with wood tar reclaim softener had the lowest sol fraction and highest crosslink density at the same loads as other reclaim softeners. The types of reclaim softener had almost no influence on the types of scission, but the proportion of main-chain scission increased with the increase of reclaim softener loads. An improvement of processability was observed with the increase of reclaim softener, but it was accompanied by a decrease in tensile strength. Dynamic mechanical properties of the reclaimed rubber were also investigated. The uncured reclaimed rubbers loaded with reclaim softener showed much lower G′values and slightly higher tan δ values than the reclaimed rubber without reclaim softener and the cured reclaimed rubbers showed much lower G′values and slightly lower tan δ values than the blank.     

100Hz级脉冲管制冷机整机特性研究

脉冲管制冷机在更高频率下操作有利于系统体积的减小,同时也提高了能量的密度。本文首先介绍了直线压缩机驱动直线型脉冲管制冷机的整机计算模型,对于惯性管进行了湍流修正后的阻抗相位分析,结果表明频率越高,湍流影响越小。在100Hz下,整机取得了12．4W的制冷量,冷头温度到达31．8K,整机相对卡诺效率18．4％,已经十分接近...     

Density Functional Theory Studies on the Adsorption of NH2NO2 on Al13 Cluster

Density functional theory method with full geometry optimization was used to study the adsorption of nitroamine (NH₂NO₂) on Al₁₃ cluster. Both dissociative and nondissociative adsorption structures were predicted with different NH₂NO₂ molecule orientations on Al₁₃ cluster surfaces. In dissociative chemisorption, the main decomposition products of NH₂NO₂ are O atom(s) and NH₂NO or NH₂N species. The O atoms being ruptured from the N?CO bond form strong Al?CO bonds with the neighboring Al around the adsorbed sites. In addition, the species obtained as a result of O atom elimination remains bonded to the surface. The largest adsorption energy is ?737.66?kJ/mol when the NH₂NO₂ molecule decomposes into two O atoms and a NH₂N fragment. For nondissociative adsorption, the seriously deformed nitroamine forms various N?CO?CAl bonding configurations with Al. The significant charge transfer occurs for all adsorption configurations. The most charge transfer is 2.068 e from the Al cluster surface to the fragments of the decomposed NH₂NO₂. The change of the electronic structures is obvious due to the adsorption or dissociation of NH₂NO₂ molecule. Nitroamine readily oxidizes the aluminum surface of the Al₁₃ cluster.     

CeO_2缓冲层热处理对Tl-2212薄膜超导特性的影响

本文采用原子力显微镜(AFM)和XRD研究了生长在蓝宝石(11-02)基片上的CeO_2缓冲层在不同的退火温度和退火时间下表面形貌和相结构的变化,以及对Tl-2212薄膜超导特性的影响.AFM和XRD研究表明,CeO_2薄膜在流动氧环境中退火,表面形貌发生显著的变化;CeO_2薄膜在最佳条件下退火后,可获得原子级光滑表面,结晶质量明显提高.实验结果表明,缓冲层的结晶质量和表面粗糙度与Tl-2212薄膜的超导特性密切相关.在经过最佳条件退火后的CeO_2缓冲层上制备了厚度为500 nm无裂纹的Tl-2212超导薄膜,其临界转变温度(T_c)达到107 K,液氮温度下临界电流密度(J_c)为3.9 MA/cm~2(77 K,0 T),微波表面电阻(R_s)约为281 μΩ(77 K,10 GHz).     

Analysing chaos in fractional-order systems with the harmonic balance method

In this paper, the fractional-order Genesio--Tesi system showing chaotic behaviours is introduced, and the corresponding one in an integer-order form is studied intensively. Based on the harmonic balance principle, which is widely used in the frequency analysis of nonlinear control systems, a theoretical approach is used to investigate the conditions of system parameters under which this fractional-order system can give rise to a chaotic attractor. Finally, the numerical simulation is used to verify the validity of the theoretical results.