水－仲丁醇－碳4三元体系8MPa时的液液平衡

在国内首次建立的一套温度高达３５０℃，压力直至２０ＭＰａ的高压液液相平衡测定装置上，测定了水－仲丁醇－碳４三元体系在８ＭＰａ和４０３．１５，４２３．１５，４４３．１５Ｋ时液液相平衡数据。采用修改的Ｒ－Ｋ方程对此数据进行了理论关联。关联结果与实验数据一致。     

芝麻素类型木脂素的合成研究Ⅳ2－苯基呋喃3，4－二羧酸二甲脂与格氏试剂反应的研究

研究了２－苯基呋喃－３，４－二羧酸二甲酯（２）与格氏试剂苯基溴化镁等（３）反应，生成酮基酸酯２－苯基－４－苯甲酰基呋喃－３－羧酸甲酯（１）的条件和方法。     

取值于Banach空间中的（E1）囿变函数

引入取值Ｂａｎａｃｈ空间中的（Ｅ１）囿变函数的概念，并讨论它与强、弱囿变函数之间的关系．     

一种扩展的3-2-1组合夹具定位方法

针对孔系基础板组合夹具定位方案的确定问题，提出了一种扩展的3—2—1的设计方法，介绍了该方法的基本原理，给出了全部设计公式．利用该方法可以自动确定由直线和圆弧组成定位边界的工件的全部可能定位方案．     

从CET-4新题型看大学英语词汇教学

本文结合最新的四级题型,分析了大学英语新四级考试中词汇的测试特点,对大学英语词汇教学提出了一些有效的教学方法.     

几类完全4-部图的邻强边染色

得到了几类完全4-部图的邻强边色数.     

多巴胺能神经递质系统在癫痫发生与发展过程中的作用

在癫痫的发生与发展过程中，多巴胺（DA）受体密度及PDA可以发生改变，其变化情况因癫痫类型及不同脑区而异。不同的DA受体在癫痫发生与发展过程中发挥不同的作用，其作用也与癫痫类型等因素有关。     

1-(6-硝基-2-苯并噻唑)-3-(4-硝基苯)-三氮烯与镍显色反应的研究及应用

在TritonX-100表面活性剂存在下,研究了1-(6-硝基-2-苯并噻唑)-3-(4-硝基苯)-三氮烯(NBTNPT)与镍的显色反应.在pH为10.0～11.5的Na2B4O7-NaOH缓冲溶液中,该试剂与镍生成2∶1配合物.以500nm为参比波长,440nm为测定波长的双峰双波长进行测定,表观摩尔吸光系数为1.84×105L·mol-1·cm-1.Ni2+的浓度在0～280μg/L内符合比耳定律.用拟定方法测定钢铁中的微量镍,结果满意.     

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.     

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.