量化方法研究分子结BEMP和TEMP的电子输运特性

通过结合杂化密度泛函和前线轨道理论与弹性散射格林函数方法研究了BE- MP(benzene-1,4-di-ethynyl-4-mercaptophenyl)和TEMP(thiophene-2,5-di-ethynyl-4- mercaptophenyl)两分子结的输运性质。基于杂化密度泛函方法计算两扩展分子电子结构的基础上,计算了两分子的输运性质．计算结果显示:电流增加来源于电极和分子轨道的共振;电导曲线呈现出平台特征．在此基础上从扩展分子A(Au-BEMP-Au)中间的苯环的旋转而引起电流减小的角度解释了负微分电阻现象．     

视觉对比度机制小目标增强与背景抑制综述北大核心CSCD

复杂背景中的红外弱小目标因亮度低、尺寸小、可用特征少而难以检测。如何在检测中抑制背景杂波、提高目标信噪比成为该领域的研究热点与难点。本文对基于人类视觉系统对比度机制的小目标增强与背景抑制技术的演进和性能进行了归纳与分析。局部对比度测度窗口由单尺度向多尺度,乃至动态或自适应尺度的发展,满足应用中对未知尺寸小目标同步快速检测的需要;局部对比度测度计算方法由简单到复杂、依据低阶信息到采用高阶信息的变化,有利于更全面地抑制复杂背景、进一步增强目标。因此,将成为未来人类视觉对比度机制小目标检测算法的发展方向。     

基于钛相变边缘传感器的超导单光子探测器特性

研究了基于钛TES的超导单光子探测器的特性,器件尺寸范围为5 μm×5 μm到20 μm×20 μm,集成光学腔体后在1 550 nm波长实测的系统探测效率最高达到72%,最佳能量分辨率为0.26 eV。在此基础上,采用二流体模型提取了基于钛TES的超导单光子探测器的特性参数（包括温度灵敏度、电流灵敏度、热容等）,并模拟计算了基于钛TES的超导单光子探测器的响应时间和能量分辨率,与实验结果完全吻合。结果表明优化探测器尺寸和临界温度,可以同时达到高探测效率和高能量分辨率,实现光子数可分辨的高性能单光子探测器。     

NETWORK CROWN ETHER POLYMERS WITH CENTRIC FUNCTIONAL GROUP (Ⅳ) SYNTHESIS OF NETWORK CROWN ETHER POLYMER WITH PENDANT DIETHYLAMINO THIAALKYL GROUP AND ITS PLATINUM COMPLEX*

The title polymer was prepared from 5-diethylamino-3-thia-pentyl glycidyl ether anddiethylene glycol bisglycidyl ether via ring-opening copolymerization. It was found that thisreaction could be catalyzed by sodium, but not Lewis acid. The obtained polymer can coordinatewith platinum compound, and the platinum complex is a new kind of catalyst for thehydrosilylation of olefins with triethoxysilane.     

[60]Fullerene功能材料的制备研究

由于富勒烯在光、电、磁等方面表现出独特的性质,因此以C60为代表的富勒烯的研究成为最近十几年来研究的一个热点.在C60的功能化研究中,大量的C60衍生物被合成出来;不同的C60衍生物具有更加特殊的性能,使得其在物理、化学、材料学、医学、生物学等方面显示出广阔的应用前景.     

Studies on the refolding of the reduced-denatured insulin with size exclusion chromatography

The refolding of the reduced-denatured insulin from bovine pancreas was investigated with the size exclusion chromatography (SEC). It was shown that the reduced-denatured insulin originally denatured with 7.0 mol·L-1 guanidine hydrochloride (GuHCI) or 8.0 mol·L-1 urea could not be refolded with a non-oxidized mobile phase. Although the oxidized and reduced glutathione (GSSG and GSH) were employed in the oxidized mobile phase, the reduced-denatured insulin still could not be renatured. However, in the presence of 2.0 mol·L-1 urea in the oxidized mobile phase employed, the reduced-denatured insulin can be refolded with SEC, and the aggregation of denatured insulin can be diminished by urea. In addition, the disul-fide exchange of reduced-denatured insulin also can be accelerated with GSSG/GSH in the oxidized mobile phase. The three disulfide bridges of insulin were formed correctly and the reduced-unfolded insulin can be renatured completely. The results were further tested with re-versed-phase liquid chromatography (RPLC) and hydrophobic interaction chromatography (HIC).     

钐(II)类卡宾CH3SmCH2I与乙烯环丙烷化反应及溶剂化效应的理论研究

用密度泛函B3LYP方法研究了过渡金属钐类卡宾与乙烯的环丙烷化反应的机理. 对钐类卡宾试剂CH₃SmCH₂I和CH₂CH₂反应的反应物、中间体、过渡态和产物构型的全部结构几何参数进行了优化, 并计算了THF溶液的溶剂化效应, 用内禀反应坐标(IRC)计算和频率分析方法, 对过渡态进行了验证. 结果表明: CH₃SmCH₂I与CH₂CH₂环丙烷化反应按亚甲基转移机理(通道A)和卡宾金属化机理(通道B)都可以进行, 与锂类卡宾的反应机理相同, 通道A比通道B反应的势垒降低了14.65 kJ/mol. 溶剂化效应使通道B比通道A的反应势垒大幅度提高, 更有利于反应沿通道A进行, 而不利于通道B.     

二相介质中的运动位错

本文考虑二相介质中与平面相界平行的匀速运动直线位错。采用了与位错相对静止的运动坐标系,在此坐标系中推广位错各向异性弹性理论的普遍方法,并利用弹性力学中的格林函数方法处理相界面,计算得到此位错在介质中所产生的总弹性场,以及其所受到的“像力”。本文所提出的理论方法有一般的适用性,结果可以用于考虑此位错与其它缺陷的相互作用,以及二相介质的力学性质。 关键词：     

Effect of ligand structure of stationary phase of high performance hydrophobic interaction chromatography on renaturation efficiency of GuHCl-denaturedα-chymotrypsin

The renaturation of the denaturedα-chymotrypsin (α-Chy) with 1.7 mol·L-1 gua-nidine hydrochloride (GuHCI) by three kinds of stationary phase of high performance hydropho-bic interaction chromatography (STHIC) with a comparable hydrophobicity but different ligand structures was investigated. The obtained result indicates that the ligand structures of the three STHIC contribute to the renaturation efficiency ofα-Chy in the order of the end ligands PEG-600< phenyl group < tetrahydrofurfuryl alcohol (THFA).     

回旋速调管放大器输出腔的特性研究

 利用变截面波导的耦合模理论，根据输出腔中电场幅值分布函数所满足的微分方程组，编写了具有自动优化功能的计算程序，分析研究了不同渐变角度、考虑腔体损耗前后和输出腔与外电路失配时，谐振频率、腔体品质因数和高频场幅值沿轴分布的变化情况，为进一步研究高频场与电子注的互作用和输出腔奠定了基础。