Phonon Dispersion and Thermodynamics Properties of CaF2 via Shell Model Molecular Dynamics Simulations

The phonon and thermodynamics properties of face-centered cubic CaF2 at high pressure and high temperature are investigated by using the shell model interatomic pair potential within General Utility Lattice Program （GULP）. The phonon dispersion curves and the corresponding density of state （PDOS） in this work are consistent with the experimental data and other theoretical results. The transverse optical （TO） and longitudinal optical （LO） mode splitting as well as heat capacity at constant volume Cv and entropy S versus pressure and temperature are also obtained.     

聚乙烯空间电荷包行为的形成机理与仿真方法研究

聚乙烯中的空间电荷包行为是空间电荷的一种特殊的输运行为.研究表明,空间电荷包行为由于受材料本身特性、外加电场大小以及环境温度等的影响,导致其产生过程及传输特性上存在较大差异,这些因素给空间电荷包行为产生机理研究带来了较大困难.通过对电荷的电极注入过程、载流子的体内迁移规律及空间电荷与体内陷阱的相互作用机制进行分析,探讨了不同外加电场及不同深度陷阱能级对电荷包行为造成的相关影响,在此基础上建立物理模型来描述电荷包的产生和迁移过程.模型中提出了在高于阈值电场时,载流子迁移速度与电场关系存在负微分迁移率的假设.基于此模型对空间包行为的模拟结果与实验结果取得较好的一致. 关键词： 空间电荷包 数值模拟 负微分迁移率     

The crystal change and "excess heat" produced by long time electrolysis of heavy water with titanium cathode

According to the theory given in the paper[1], the long time electrolysis experiment with titanium cathode in heavy water (D2O) were done for many times by using the open-loop multi-parameters electrolysis calorimetry system, which is established by us. The specialty is that the cathode is titanium rod and the anode is platinum wire. The early experiment result[3] is still repeated in our recent experiment. The obvious "excess heat" phenomenon can take place only when the electrolysis last more than ten days and amount of "excess heat" increased with the electrolysis time. The "excess heat" can also be obtained from the "boiling to dry" experiment. In the recent experiment, we obtain the results that the amount of "excess heat" is about 3.6 times the input energy, the "excess heat" power is 76.5 W, and the "excess heat" power density is 121.7 W/cm3. After the electrolysis, the crystal structure of the Ti cathode was measured with x-ray diffraction apparatus. We found that the crystal structure of Ti cathode was changed to face-centered cubic structure of TiD2 from its hexagonal structure. This result is in agreement with the Gou's theory mentioned in reference[1].     

热聚合制备分子印迹膜的表面等离子体共振现场监测方法

本研究组设计了SPR现场监测MIFs热聚合成膜过程的装置, 并对所制备MIFs的吸附特性进行了检测.     

Electronic and Optical Properties of Rock-Salt AIN under High Pressure via First-Principles Analysis

Electronic and optical properties of rock-salt AIN under high pressure are investigated by first -principles method based on the plane-wave basis set. Analysis of band structures suggests that the rock-salt AIN has an indirect gap of 4.53 eV, which is in good agreement with other results. By investigating the effects of pressure on the energy gap, the different movement of conduction band at X point below and above 22.5 GPa is predicted. The optical properties including dielectric function, absorption, reflectivity, and refractive index are also calculated and analyzed. It is found that the rock-salt AIN is transparent from the partially ultra-violet to the visible light area and hardly does the transparence affected by the pressure. Furthermore, the curve of optical spectrum will shift to high energy area （blue shift） with increasing pressure.     

Theoretical Calculations for Structural, Elastic and Thermodynamic Properties of MgB2 under High Pressure

We have investigated the structural and elastic properties of MgB₂ under high pressures using the full-potential linearized muffin-tin orbital (FP-LMTO) scheme within the generalized gradient approximation correction (GGA) in the frame of density functional theory. The calculated pressure dependence of the normalized volume is in excellent agreement with the experimental results. At the same time the elastic constants and acoustic anisotropy as a function of applied pressure are presented. Through the quasi-harmonic Debye model, we also investigate the thermodynamic properties of MgB₂.     

利用金刚石对顶砧超高压装置测量金属高压电阻变化率的实验方法的建立及锰铜高压电阻变化率的测量

本文建立了一个利用金刚石对顶砧超高压装置测量金属高压电阻变化率的实验方法,并用这种方法研究了锰铜的高压电阻变化率,压力达18.5GPa。实验表明:在低于13GPa的压力范围内,锰铜电阻随压力的变化呈一线性关系,在13—18.5GPa的压力范围内则是另一线性关系。在13GPa附近,出现一个线性关系的“转折点”。在“转折点”以下我们测得的压阻系数为0.024GPa^-1与Barsis和Kume以及苏昉等人最新给出的结果都符合得很好。在“转折点”以上,需用新的线性关系来描述,对应的压阻系数为0.020GPa^-1。     

车用光电技术现状与发展前景浅析

通过介绍国内外将微光、光纤、红外、激光、电视等光电控制技术应用于车辆的发展趋势和相关产品的分析,表明车用光电高新技术的研制和普及高潮即将到来,如能把握时机,其社会和经济效益将十分可观。     

A hyper-cross-linked polystyrene with nano-pore structure

Chloromethylated polystyrene (CMPS) beads were prepared by suspension polymerization of vinylbenzyl chloride (VBC), divinylbenzene (DVB) and styrene (St) in the presence of porogen. The same feed volume ratio of DVB leads to similar cross-linking degree for all CMPS, but decreasing VBC content provided a progressively reduced content of chloromethyl groups in each CMPS. Hyper-cross-linked polystyrene (HCLPS) beads were obtained by post cross-linking reaction of CMPS in dichloroethane (DCE) containing Friedel-Crafts catalyst. The role of porogen and its influence on nano-pore structure of HCLPS were investigated. The results showed that different types of porogen had significant effect on the nano-pore structure of the final products, such as specific surface area, average pore size and total pore volume. Using the mixture of toluene and cyclohexanol as inner porogen can yield the highest specific surface area for HCLPS beads. Moreover, higher amount of VBC lead to greater specific surface area and total pore volume. It was therefore indicated that nano-pore structure of HCLPS can be controllably prepared via changing porogen type and VBC concentration. Finally, the unprecedented swelling capacity was found for the hyper-cross-linked species derived from different porogen types.     

First-Principle Calculations for Thermodynamic Properties of LiBC Under High Temperature and High Pressure

The thermodynamic properties of LiBC are investigated by using the full-potential linearlzed muffin-tin orbital method （FP-LMTO） within the frame of density functional theory （DFT） and using the quasi-harmonic Debye model. The dependencies of the normalized lattice parameters a/a0 and c/c0, the ratio （c/a）/2, the normalized primitive volume V/V0 on pressure and temperature are successfully obtained. It is found that the interlayer covalent interactions （Li-B bonds or Li-C bonds） are more sensitive to temperature and pressure than intralayer ones （B-C bonds）, as gives rise to the extreme lattice anisotropy in the bulk hop LiBC.