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An adaptive grid scheme controlling cell area is used to generated grids in the divergent section of symmetric annular nozzle, and the generated grids are used in the flowfield calculation through the uncoupled way. The elliptic equations are used to generate grids in three dimensional regions of FDN divergent section, the source terms used in the equations employ a mathematical form which is independent of the boundary shape and of the boundary grid point distribution, the free parameters contained in the source terms are determined by the two restraint conditions, the intersection angle of transverse grid lines with boundaries and the local curvature of the transverse grid lines at the boundaries, and the interior grid distribution controlled directly by the grid point distribution assigned on the boundaries is realized, it makes the grid more clustering near the nozzle wall. For the generated grids in the whole computational regions have a good smoothness and orthogonality, the accuracy of calculation in the flowfield is ensured.

对轴对称的环形喷管采用控制网格面积的自适应网格方法对扩散段部分进行了网格生成，并通过非耦合方式应用于喷管的流场计算中；对强制偏流喷管扩散段内的三维区域采用椭圆型方程进行网格生成，方程中的源项采用了与边界形状和边界网格点分布无关的数学形式，源项内的自由参数由横向网格线与边界的交角及横向网格线在边界处的局部曲率两个约束条件来确定，实现了由边界上的网格分布直接控制内部的网格点，使壁面附近具有较密集的网格，并且在整个计算区域内的网格都具有良好的光滑性和正交性，从而保证了流场计算的准确性。

In this thesis,based on the DFT+NEGF first-principles method,we construct a lead-molecule-lead sandwich system with single benzene-based molecule to investigate the relationship between the structure and properties of the molecular devices and the factors that influence properties of the molecular devices.Our computational investigations on these molecular devices are primarily concentrated on the effect of contact geometry between molecules and electrodes,the effect of side groups,the effect of different torsion angle between two phenyl rings and the effect of external electric field.This thesis consists of five chapters:In Chapter one,we mainly introduce the research background and development of the molecular electronics,including the experimental fabrication of molecular electronic components and theoretical simulation methods.Afterwards we discuss the questions that need to be solved in this area.Finally,the main contents of this thesis are listed.In Chapter two,we introduce the theoretical methods used in this thesis, including the main first-principles calculation methods,i.e.,the Density-Functionmethod and nonequilibrium Green\'s function.

本论文拟采用密度泛函理论和非平衡格林函数相结合的第一性原理计算方法，选取苯基小分子作为研究对象，构建了金属电极/有机小分子/金属电极三明治结构体系，系统地研究了苯基分子器件结构的改变与分子电输运性质之间的关系以及影响分子器件电输运性质的相关因素，其中重点研究了分子与电极间可能的接触结构改变、官能团、分子间的扭转角以及外电场对苯基分子电输运性质的影响，本论文主要包括以下五个章节的内容：第一章为综述部分，主要介绍了分子电子学产生的背景、分子器件的研究意义、当前研究分子器件的实验和主要理论方法，以及目前在研究分子器件中存在的一些问题，最后给出了本论文的主要研究内容和技术路线。

The computational results show that the antiphase boundaries in the film have different properties with antiphase boundaries in the bulk.

计算结果表明反相畴界的薄膜系统中的性质与在体材料中的不同。

To satisfy the PDS antitype system requirements of ITS market,two systems are developed based on the computational classifier ensemble model.One is based on PC platform,which is used for offline algorithm verification,and the other one is based on a DSP chip,which is used for on-board pedestrian detection.

针对智能交通市场对廉价的行人检测原型系统的需要，本文在组合分类计算模型的基础上，分别完成了基于PC计算平台的行人检测算法离线验证平台和基于DSP的车载行人检测原型系统。

In another part, apagoge is used in this paper to tell us that not all the stability conditions deduced by the heuristic method are the necessary computational stability conditions, which should be given attention in their applications.

在文章的另一部分，反证法的运用表明了从启示性方法推导来的稳定性条件并非全都是必要条件，在应用中应引起注意。

In another part, apagoge is used in this paper to tell us that not all the stability conditions deduced by the heuristic method are the necessary computational stability conditions, which should be pay attention to in their applications.

在文章的另一部分，反证法的运用表明了从启示性方法推导来的稳定性条件并非全都是必要条件，在应用中应引起注意。

Beijing Institute of Applied Physics and Computational Mathematics,Beijing 100088,China

北京应用物理与计算数学研究所，北京 100088

Institute of Applied Physics and Computational Mathematics,Beijing 100088,China

北京应用物理与计算数学研究所，北京 100088

In this paper, they have not only illustrated the practical approaches and methods of modern mathematical analysis used in anode baking and thermotechnical procedure, but also provided computational techniques for the approximate solution to thermotechnical differential equations.

它的创新之处在于借助Mathematica系统的强大的符号运算功能与该系统提供的控制语句，能实现系统有效渐近解的自动求解，到目前为止，还很少见到用计算机实现其自动求解过程。

A computational formula of approximate value of minimum point and minimum value for some particular functions was infered by interpolation method of equidistant points.

利用等距节点的插值的方法，推导出某些特殊函数的最小点及最小值的近似值的计算公式。

The most precious possession that ever comes to a man in this world is a womans heart.

在这个世界上，男人最可贵的财产就是一个女人的心。

Some 4 years above company and divisional management experience, 6 year foreign enterprises work experience.

有4年以上的公司及部门管理经验，6年外企工作经验。