密度泛函活性理论中的Rényi熵, Tsallis熵和Onicescu信息能

根据密度泛函理论,分子的电子密度确定了该体系基态下的所有性质,其中包括结构和反应活性.如何运用电子密度泛函有效地预测分子反应活性仍然是一个有待解决的难题.密度泛函活性理论(DFRT)倾力打造这样一个理论和概念架构,使得运用电子密度以及相关变量准确地预测分子的反应特性成为可能.信息理论方法的香农熵和费舍尔信息就是这样的密度泛函,研究表明,它们均可作为反应活性的有效描述符.本文将在DFRT框架中介绍和引进三个密切相关的描述符, Rényi熵、Tsallis熵和Onicescu信息能.我们准确地计算了它们在一些中性原子和分子中的数值并讨论了它们随电子数量和电子总能量的变化规律.此外,以第二阶Onicescu信息能为例,在分子和分子中的原子两个层面上,系统地考察了其随乙烷二面角旋转的变化模式.这些新慨念的引入将为我们深入洞察和预测分子的结构和反应活性提供额外的描述工具.     

基于太赫兹时域光谱技术的光学参数提取方法的研究进展

光学参数是宏观上表征材料光学性质的物理量,间接反映了材料的微观特性,对光学参数准确的提取可以研究材料的微观性质和机理。近年来,太赫兹时域光谱技术作为一种新兴的光谱分析手段已经成为研究的热点。由于太赫兹辐射能量低并且脉冲宽度窄(皮秒量级),太赫兹时域光谱技术在提取光学参数方面具有无损伤和高时间分辨率的特点。本文总结了基于太赫兹透射和反射时域光谱技术的光学参数提取方法的研究进展,着重阐述了几种经典方法,分析了每种方法的优缺点,并讨论了太赫兹时域光谱技术用于提取材料光学参数的挑战。研究结果表明,透射法适用于对太赫兹波吸收较弱的物质,而反射法则适用于对太赫兹波有强烈吸收的材料。     

基于傅里叶变换的光纤法布里-珀罗传感器解调研究

从双光束干涉的基本原理出发,分析了高斯分布光源条件下利用傅里叶变换解调光纤法布里-珀罗传感器的原理。针对高斯分布光源特点,提出直接对波长均匀采样得到的光谱数据进行快速傅里叶变换,然后利用传感器腔长与频域中峰值频率之间的关系求解传感器腔长的可行性。在此基础上,采用频谱插值技术提高了系统解调精度,并利用宽带光源和光谱仪等组成的解调系统,对所提出的方法进行了实验验证。结果表明,从实验中测得的数据与理论计算值能较好地吻合。     

带形状参数的二次三角多项式Bézier曲线形状分析

对一类二次三角多项式Bézier曲线的形状及其控制多边形之间的关系进行了研究.根据控制多边形边之间的相对位置关系,先通过计算推理得到有关空间二次三角多项式Bézier曲线奇、拐点的一个结论;再利用包络理论和拓扑映射的方法,分别得到平面二次三角多项式Bézier曲线上含有尖点、拐点、重结点和曲线为全局凸、局部凸的充分必要条件,并给出了曲线具有尖点、重结点和拐点的数值例子;最后,讨论了形状参数对形状分区的影响.     

Numerical study on the dynamics of droplet passing through a cylinder obstruction in confined microchannel flow

The droplet dynamics passing through a cylinder obstruction was investigated with direct numerical simulations with FE-FTM (Finite Element-Front Tracking Method). The effect of droplet size and capillary number (Ca) was studied for both Newtonian and viscoelastic fluids. In the case of Newtonian droplet immersed in Newtonian medium, the droplet breakup induced by the geometric hindrance depends on the droplet size. As Ca increases, the short droplets (1.3 times longer than the channel width) break up while passing through the obstruction. However, the breakup does not occur for longer droplets (1.8 times longer than the channel width). When the viscoelastic fluid characterized by the Oldroyd-B model is considered, the Newtonian droplet immersed in viscoelastic medium breaks up into two smaller droplets while passing through the cylinder obstruction with increasing De_m (Deborah number of the medium). We also show that the normal stress difference plays a key role on the droplet breakup and the droplet extension. The normal stress difference is enhanced in the negative wake region due to the droplet flow, which also promotes droplet extension in that region. This numerical study provides information not only on underlying physics of the droplet flows passing through a cylinder obstruction but also on the useful guidelines for microfluidic applications.     

基于空芯光子晶体光纤的微小型非本征光纤法布里-珀罗干涉应变传感器

报道了一种用空芯光子晶体光纤制作的法布里-珀罗腔体,利用光纤熔接方法将该法布里-珀罗腔体和两根普通通信单模光纤熔接起来构成的微小型光纤法布里-珀罗干涉应变传感器。这种干涉传感器制作过程仅应用了切割和熔接手段,光纤材料单一,因此受温度变化的影响小。另外,该类型传感器的干涉腔长度对干涉信号强度影响不大,其干涉腔长度可至数厘米。因此,这类传感器将在大容量、准分布式传感系统中具有极大的潜在应用价值。     

10 GHz全光帧时钟提取的理论和实验研究

提出了一种新型的10 GHz全光帧时钟提取的提取方案。采用低精细度的法布里-珀罗(F-P)滤波器直接提出帧时钟,保证帧时钟的快速建立和快速消失。利用半导体光放大器(SOA)的自增益调制效应(SGM)对法布里-珀罗滤波器提取的帧时钟进行整形,降低帧时钟的幅度噪声。并推导了法布里-珀罗滤波器的精细度和半导体光放大器的自增益调制效应对帧时钟建立时间、消失时间的影响。通过理论分析表明,利用半导体光放大器的自增益调制效应可以降低帧时钟的幅度噪声并加快帧时钟建立速度。实验中,用上述方案对10.075 GHz的帧信号进行了全光帧时钟提取,得到了建立时间为8个信号周期,消失时间为22个信号周期,抖动为2.35 ps的帧时钟信号。     

Phragmén-Lindel(o)f and continuous dependence type results in a Stokes flow

This paper investigates the asymptotic behavior of end effects for a Stokes flow defined on a three-dimensional semi-infinite cylinder.With homogeneous Dirichlet conditions of the velocity on the lateral surface of the cylinder,solutions either grow or decay exponentially in the distance from the finite end of the cylinder.In the case of decay,the effect of perturbing the equation parameters is also investigated.     

A Statistical Mechanical Analysis on the Bound State Solution of an Energy-Dependent Deformed Hulthén Potential Energy *

In this article, we investigate the bound state solution of the Klein Gordon equation under mixed vector and scalar coupling of an energy-dependent deformed Hulthén potential in D dimensions. We obtain a transcendental equation after we impose the boundary conditions. We calculate energy spectra in four different limits and in arbitrary dimension via the Newton-Raphson method. Then, we use a statistical method, namely canonical partition function, and discuss the thermodynamic properties of the system in a comprehensive way. We find out that some of the thermodynamic properties overlap with each other, some of them do not.     

Compact storage schemes for formatted files by spanning trees

The use of spanning trees in the compression of data files is studied. A new upper bound for the length of the minimal spanning tree, giving the size of the compressed file, is derived. A special front compression technique is proposed for unordered files. The space demands are compared to an information theoretical lower bound of the file size.