部分有机物蝌蚪麻醉活性的预测

基于定量结构-活性相关性（QSAR）原理,研究了49种有机化合物结构与其蝌蚪麻醉活性的内在定量关系。首先应用分子电性作用矢量（molecular electronegativity interaction vector,MEIV）表征49种有机化合物的结构,再采用多元线性回归（MLR）方法建立了相应的QSAR预测模型,最后对所建模型分别进行了内部验证和外部验证。所建模型的复相关系数(Rcum)、留一法(LOO)交互校验复相关系数(RCV)和外部样本校验复相关系数(Qext)分别为0.9415、0.9127和0.9253,证明该模型均具有较高的稳定性和预测能力。     

Nucleon-nucleon interaction with tensor forces in the quark compound bag model

A model forN-N interaction proposed earlier by two of us (VSB and VKG), has been extended to incorporate the tensor component of the nuclear force. Based on the quark compound bag model (QCB), the nucleon-nucleon potential has a short range repulsive core which is non-local and has a characteristic energy dependence and is expressed in terms of the parameters relating to the six-quark compound bag. To account for the low energy properties, this repulsive core interaction is supplemented by a phenomenological non-local potential containing both central (S-wave) and tensor components and operates only outside the QCB. Using this model, we analyse and compare the results with the experimental data for the electromagnetic form factors of the deuteron, theD-state observables, such as the quadrupole moment, theD-state probability, and theD/S ratio along with then-p scattering phase shifts up to about 400 MeV.     

A Mossbauer study of the magnetic coupling in iron phosphorous trisulfides

The polycrystalline sample of layered compound FePS_3 has been investigated by using M?ssbauer spectroscopy (12K to 300K), magnetic susceptibility measurements, x-ray diffraction and FTIR spectroscopy. The antiferromagnetic order exists below T_N=120.5±1K. The M?ssbauer spectra below T_N indicate that the magnetization axis is perpendicular to the layer of FePS_3, and the divalent iron cations are in their high spin configurations. By fitting the hyperfine field parameters near the Néel temperature, we obtain information on the nature of magnetic interactions in the material. The results show that the magnetic coupling can be treated by the two-dimensional Ising model, and it can be interpreted on the basis of a crystal-field effect.     

高能X射线聚焦组合透镜的理论研究

X射线聚焦组合透镜是一种利用折射效应对X射线辐射聚焦的新型元件。针对X射线波段的特性,综合考虑折射和吸收效应得出组合透镜的衍射屏函数,并利用衍射理论推导出X射线组合透镜的设计理论。利用统计学理论中一阶、二阶原点矩表征像面处的光学性能,使设计更简洁。该理论方法可方便地推广到双凹折射单元情况。通过数值计算分析了像向处强度分布的二阶中心矩以及焦点处辐射强度随组合透镜结构参最的变化关系,给出了一种铝基X射线组合透镜的结构参量设计结果。对于设计的组合透镜结构参量,计算了当X射线辐射能量分别为0．93 keV．9．89 keV和29．78 keV时,X射线辐射经过组合透镜后的焦点强度分布。     

纳米ZnO的表面化学修饰及其分析表征

采用水溶性羟丙基甲基纤维素HPMC对无机纳米ZnO粒子进行物理吸附处理 ,获得了核为无机纳米ZnO ,外壳为水溶性高分子HPMC的粒子。然后在其上进行了甲基丙烯酸甲酯的接枝聚合。采用红外光谱、差热分析的方法对复合粒子进行了表征 ,并采用透射电镜观察了粒子的形貌。红外光谱表明在纳米ZnO的表面吸附了HPMC并接枝了PMMA ,差热分析表明HPMC ,HPMC g PMMA和ZnO/HPMC g PMMA的热稳定性逐渐提高 ,透射电镜观察表明 ,在纳米ZnO的表面粘附了一层聚合物 ,成功地实现了纳米粒子的表面修饰。     

水溶液中4种杂环化合物的荧光光谱的理论研究

采用量子化学半经验方法RHF/AM1对4种六元杂环化合物进行水溶液中的构型优化, 经振动分析, 未出现虚频率。在此基础上用RHF/CIS方法分别计算了它们的荧光光谱, 并与其气相计算的结果进行了对比, 在水溶液中的计算结果能更好地符合实验值。     

斜孔气膜冷却数值模拟分析

本文通过数值模拟分析圆柱孔和扩散孔的单斜孔气膜冷却特性,考察复合角、孔型和吹风比对流场和气膜冷却效果的影响。结果表明,复合角的引入使气膜侧向分布更宽,但冷却效果沿主流方向衰减更快。适中吹风比得到的气膜能更有效的保护壁面。在相同吹风比和复合角条件下,扩散孔的气膜冷却效率比圆柱孔更好,且冷却更为均匀持久。     

多铁性磁电复合材料的合成研究

采用溶胶-凝胶工艺先制备了Mn,Ca,Fe,Eu,O的化合物的凝胶,并用马弗炉对凝胶进行中温烧结.研磨成粉末,测量其XRD,结果表明,不同的配比,形成的晶体结构不同.铕钙铁锰按1:1:1:1和1:2:1:2的配比做出来的晶体结构较好.     

Epitaxial strain induced ferroelectricity in rocksalt binary compound: Hybrid functional Ab initio calculation and soft mode group theory analysis

We have studied the detailed mechanism of epitaxial strain induced ferroelectricity in rocksalt binary compound by ab initio calculation and soft mode group theory analysis. By applying compressive strain, cubic binary rocksalt (F_m3m) transforms into tetragonal (I_4/mmm) structure. With increasing compressive strain, tetragonal structure becomes unstable against spontaneous transformation to lower symmetry tetragonal structure (I_4/mm), evident both from ab initio calculation and from soft mode group theory analysis. For the tensile strain, phase transition sequence can be cubic binary rocksalt to tetragonal (I_4/mmm) and to orthorhombic structure (I_m2m). From ab initio calculation and space group analysis, we propose that the epitaxial strain induced ferroelectricity of rocksalt binary compound is the generic property.     

两端对称负折射率缺陷复合光子晶体:多通道滤波和光开关

采用传输矩阵法对两端对称负折射率缺陷复合光子晶体结构[D(AB)mD]N的透射特性进行了研究.结果表明:当N=2时,该结构透射谱的禁带出现两个完全共振透射峰,当N增加时,每个共振透射峰又分裂为N-1条;当复合光子晶体的层数m逐渐增加时,透射峰的品质因子逐渐提高,且分裂的共振透射峰距离逐渐减少;既为该结构实现高品质的多通...