LAP晶体二阶NLO响应电子起源理论研究

L-精氨酸磷酸盐(L-Arginine Phosphate Monohydrate, LAP)晶体，是一种有应用潜力的无机－有机杂化NLO晶体材料[1, 2]。Eimerl等人认为LAP晶体二阶NLO响应主要源于L-精氨酸分子(Arg )，磷酸根(H2PO4－)对LAP晶体宏观NLO响应没有重要贡献[2]；而许东等人认为，LAP晶体的NLO响应是由L-精氨酸分子和磷酸根共同贡献的结果[1]。本通讯通过第一原理从头算计算，揭示了LAP晶体二阶NLO响应的电子起源。 表1. 激发态性质 Table 1. The Excited States at CIS/STO-3G Level (Dmge in Debyes; l in nm; (rx)ge in au) States…     

储氧材料制备过程中的结构及织构变化

Ce_0.65Zr_0.35O₂ solid solution was prepared by co-precipitation method and characterized by X-ray diffraction (XRD), Raman spectra, BET, oxygen storage capacity (OSC) and temperature-programmed reduction measurements (H₂-TPR) after calcination at 100 ℃, 300 ℃, 600 ℃, and 1 000 ℃. The results showed that the precipitation was a crystalline of fluorite structure, and in the process of the precipitation transformation into Ce_0.65Zr_0.35O₂ solid solution, the fluorite structure of the precipitation kept unchanged. The samples had different BET surface areas and OSC at different temperatures, but they held the performance of stable structure. After 1 000 ℃, there didn′t appear the other crystalline phase. So the samples prepared by co-precipitation method had excellent texture and higher thermal stability.     

胶束电动毛细管色谱分析测定牛奶中的异油酸

为分析测定牛奶中异油酸(t11-C181)的含量,建立了毛细管电泳分析异油酸的方法。优化后的电泳条件为:缓冲液含4%(w/v)β-CD、54mmol·L-1 SDS、80mmol·L-1硼酸盐(pH 9.0)、8mol·L-1尿素和4%(v/v)甲醇,电泳电压为25kV、毛细管柱温为15℃。该方法测定异油酸在100~2 500μg·mL-1范围内的线性关系良好(R2=0.9817),检出限(LOD)为10μg·mL-1,平均加标回收率为95.6%。通过该方法测得市售牛奶中异油酸的含量为11.25mg·g-1乳脂。该方法不仅可以准确测定牛奶中的异油酸,而且可以同时检测牛奶中的主要共轭亚油酸异构体。更多还原     

Drift vortices in inhomogeneous collisional dusty magnetoplasma

For the sake of investigating the drift coherent vortex structure in an inhomogeneous dense dusty magnetoplasma,using the quantum hydrodynamic model a nonlinear controlling equation is deduced when the collision effect is considered.New vortex solutions of the electrostatic potential are obtained by a special transformation method, and three evolutive cases of monopolar vortex chains with spatial and temporal distribution are analyzed by representative parameters. It is found that the collision frequency, particle density, drift velocity, dust charge number, electron Fermi wavelength, quantum correction,and quantum parameter are all influencing factors of the vortex evolution. Compared to the uniform dusty system, the vortex solutions of the inhomogeneous system present richer spatial evolution and physical meaning. These results may explain corresponding vortex phenomena and support beneficial references for the dense dusty plasma atmosphere.     

新一代堆芯多群常数库制作系统的研制

随着新一代组件计算程序计算精度要求的不断提高,组件计算程序对配套多群常数库提出了更高的要求,例如:要求能群结构更加精细、共振参数更加多样、燃耗数据更加精确等。为满足新一代组件计算程序的这一系列需求研发了一套制作多群常数库的系统NPLC-3。NPLC-3系统以NJOY程序为中心包含了输入参数库、驱动程序、主库制作程序、并群、并库、删除、添加、进制转换、数据自动检验等功能模块,针对各功能模块采用不同方法初步验证了系统的正确性。相对传统的数据制作方法,NPLC-3系统在燃耗链设计、燃耗数据计算以及共振数据制作等方面增加新的特性,而且系统采用独立的I/O接口、全自动读取参数库并生成输入卡,相对过去制作数据库的手段有了很大的改进。With the unceasing enhancement of the calculation accuracy requirement on the new generation of lattice code, higher requirements on multi-group constants library were put forward. For example, fine energy group structures are required, more types of data are need for the resonance processing, more accuracy burn-up data is required. To meet this series of demand, a multi-group constants production system NPLC-3 was developed. The NPLC-3 system which mainly based on the NJOY program contains an input parameter database and a series of functional codes such as driver code, main library production code, energy group collapsing code, work library production code and so on. Recently, different methods were adopted to validate these codes respectively according to their functions. Compared to the traditional methods in multi-group constants production, NPLC-3 system adopts several new methods in the design of burn up chain, calculation of burn up data and resonance parameters. What's more, the NPLC-3 system has an independent I/O interface, and can fully automatic generate input cards from the input parameters database. Relative to the past means of production library, NPLC-3 system has great improvement.     

Modified (2+1)-dimensional displacement shallow water wave system and its approximate similarity solutions

Recently, a new (2+1)-dimensional shallow water wave system, the (2+1)-dimensional displacement shallow water wave system (2DDSWWS), was constructed by applying the variational principle of the analytic mechanics in the Lagrange coordinates. The disadvantage is that fluid viscidity is not considered in the 2DDSWWS, which is the same as the famous Kadomtsev—Petviashvili equation and Korteweg—de Vries equation. Applying dimensional analysis, we modify the 2DDSWWS and add the term related to the fluid viscidity to the 2DDSWWS. The approximate similarity solutions of the modified 2DDSWWS (M2DDSWWS) is studied and four similarity solutions are obtained. For the perfect fluids, the coefficient of kinematic viscosity is zero, then the M2DDSWWS will degenerate to the 2DDSWWS.     

广义耦合KdV孤子方程的达布变换及其奇孤子解

借助谱问题的规范变换, 给出广义耦合KdV孤子方程的达布变换,利用达布变换来产生广义耦合KdV孤子方程的奇孤子解,并且用行列式的形式来表达广义耦合KdV孤子方程的奇孤子解．作为应用,广义耦合KdV孤子方程奇孤子解的前两个例子被给出．     

地表柯石英的实验室模拟合成及其形成机制的研究

 静高压合成柯石英的压力和温度的实验条件是提出地球板块折返假说的基础，然而，静高压没有反映局部碰撞和剪切应力的因素。考虑这些因素，提出了一种利用高能机械球磨与静高压相结合的、可以模拟地表柯石英合成的实验室研究方法，发现了一种由机械碰撞引起的α-石英中间亚稳相，其静高压致晶化成柯石英的条件为3.0 GPa、923 K、<1.0 min。如果沿袭传统的板块折返假设，对应此条件的板块俯冲深度应比Jr.L.Coes的结果浅20 km。发现了10 s量级的柯石英的短时间快速合成现象。由本方法合成的柯石英的Raman峰，涵盖了以前得到的天然柯石英和人工合成的柯石英的Raman信息。阐明了由本方法合成的柯石英在地质科学上的涵义，并提出了另一种可能的地表柯石英形成机制。     

硼原子高Rydberg态能级研究

利用最弱受约束电子势模型理论,通过对最弱受约束电子的识别,将Martin公式推广到了多电子原子系统.依此研究了B原子的2s2np(n≥30)系列Rydberg能级,理论计算值与实验值吻合较好,二者的相对误差小于6.59×10-5,达到了很高的精度.