Theoretical study on the lithium bond interaction of furan homologues C_4H_4Y (Y=O, S) with LiCH_3 via DFT and MP2

The optimizations geometries and interaction energy corrected by BSSE of the complexes between C4H4Y (Y=O, S) and CH3Li have been calculated at the B3LYP/6-311 G** and MP2/6-311 G** levels. Three complexes were obtained. Abnormally, the calculations showed that all the C10—Li14 bond lengths increased obviously but the blue-shift of C10—Li14 stretching frequency occurred after formed complexes. The calculated binding energy with basis set super-position error (BSSE) and zero-point vibrational energy corrections of complexes I―III is ?45.757, ?35.700 and ?39.107 kJ·mol?1, respectively. The analyses on the combining interaction with the atom-in-molecules theory (AIM) also showed that a relatively strong lithium bond interaction presented in furan homologues C4H4Y---LiCH3 systems. Natural bond orbital theory (NBO) analysis has been performed, and the results revealed that the com- plex I is formed with n-σ type lithium bond interaction between C4H4O and LiCH3, complex II is formed with π-s type lithium bond interaction between C4H4O and LiCH3, and complex III is formed with π-s and n-s type lithium bond interactions between C4H4S and LiCH3, respectively.     

Preparation and magnetic properties of CoFe2O4/TiO2 composite films

Using （Ti（OC4H9）4） and metal chlorates as starting materials, CoFe2O4/TiO2 composite films were prepared by sol-gel method. The effects of heat treatment temperature and pH of the precursor on microstructure and magnetic properties were studied. The phase structure of the samples was examined by X-ray diffraction. The microstructure was examined by scanning electron microscope, atomic force microscope and polarized microscope. The magnetic property was measured by vibrating sample magnetometer. The results show that the crystals of different phases grow up independently. CoFe2O4 is uniformly embedded into the TiO2 matrix in the prepared composite films, and the growth of composite films is dependent on the heat treatment temperatures and PH of the precursor. The average size of CoFe2O4 crystal is 19 nm in Nanocomposite film prepared when the heat treatment temperature is 800℃ and the pH of the precursor is between 2 and 3. The magnetism of the composite films is enhanced as the heat treatment temperature increases.     

Ab initio study of the effects of Ag/Mn doping on the electronic structure of LiFePO_4

Based on density functional theory (DFT) of the first-principle for the cathode materials of lithium ion battery, the electronic structures of Li(Fe1-xMex)PO4 (Me = Ag/Mn, x = 0―0.40) are calculated by plane wave pseudo-potential method using Cambridge serial total energy package (CASTEP) program. The calculated results show that the Fermi level of mixed atoms Fe1-xAgx moves into its conduction bands (CBs) due to the Ag doping. The Li(Fe1-xAgx)PO4 system displays the periodic direct semiconductor characteristic with the increase of Ag-doped concentration. However, for Fe1-xMnx mixed atoms, the Fermi level is pined at the bottom of conduction bands (CBs), which is ascribed to the interaction be-tween Mn(3d) electrons and Fe(4s) electrons. The intensity of the partial density of states (PDOS) near the bottom of CBs becomes stronger with the increase of Mn-doped concentration. The Fermi energy of the Li(Fe1-xMnx)PO4 reaches maximum at x = 0.25, which is consistent with the experimental value of x = 0.20. The whole conduction property of Mn-doped LiFePO4 is superior to that of Ag-doped LiFePO4 cathode material, but the structural stability is reverse.     

Ca3（VO4）2：Eu^3＋,Bi^3＋外荧光材料的结构及性能研究

采用燃烧法工艺合成了Ca3（VO4）2：Eu^3＋,Bi^3＋荧光粉,对其结构、形貌和发光性能进行了表征,该荧光材料颗粒形貌规则、均一、发射主峰位于615．0nm,是一种良好的红色荧光粉。     

基于盲源分离的无线视频通信研究与仿真

提出了一种多路视频压缩信号在无线信道中的盲源分离解决方案.该方案选用IEEE 802.11b作为无线通信标准及XviD作为MPEG-4视频压缩方法,建立了一个MPEG-4无线视频传输系统及其仿真模型.该模型用盲源分离方法来解决多个视频信号的分离问题.仿真通过多次比较得出一种基于信号循环平稳性的NWCW-CS,其分离效果最佳及收敛速度最快.仿真结果还表明,该算法可以很好地解决视频信号的混叠问题,视频信号由XviD解压后的图像与原先一致,同时满足视频传输的实时性要求.     

红外传感全自检光电保护装置的全自检技术

介绍了欧洲标准EN954-1关于安全等级的概念;从电路的实时自检、感应信号的安全传输与识别以及最终输出信号检测技术三个方面,论述了红外传感全自检光电保护装置的全自检技术;通过进行国内外同类技术发展水平的对比,说明了红外传感全自检光电保护装置所具有的新技术和所达到的安全性能级别。     

聚芳硫醚酰胺类树脂的合成及表征

采用先合成含硫醚键的单体, 后进行低温溶液缩聚的方法, 合成高分子量的新型聚芳硫醚酰胺类树脂-聚芳硫醚砜酰胺（PASSA）和聚芳硫醚酮酰胺（PASKA）, 其特性粘数分别为0.72 dL/g（NMP为溶剂）和0.62 dL/g（浓硫酸为溶剂）, 并对单体及聚合物进行结构与性能表征. 通过热分析得出聚合物PASSA和PASKA的玻璃化温度分别为279.9 ℃和188.7 ℃, 热分解温度分别为461.5 ℃和467.08 ℃, 表明PASSA和PASKA具有优良的热性能; 溶解性实验表明, PASSA和PASKA是一种耐化学腐蚀性的树脂.