Simulations of Temperature Field in HFCVD Diamond Films over Large Area

A three-dimensional model was developed to investigate the influence of various hot filaments parameters on substrate temperature fields that significantly affect the nucleation and growth of diamond films over large area by hot-filament chemical vapordeposition (HFCVD). Numerical simulated results indicated that substrate temperature varies as a function of hot filamentsnumber, radius, temperature, emissivity, the distance between filaments, and the distance between substrate and filamentsarrangement plane. When these filaments parameters were maintained at the optimal values, the homogeneous substrate temperature region of 76 mm×76 mm with the temperature fluctuation no more than 5% could be obtained by a 80 mm×80 mmhot filaments arrangement plane. Furthermore, the homogeneous region could be enlarged to 100 mm×100 mm under thecondition of supplementary hot filaments with appropriate parameters. All of these calculations provided the basis for speciallyoptimizing the hot filaments parameters to dep     

合成己二腈反应技术研究——(Ⅴ)己二腈工业反应过程模拟与反应器改造

对己二腈工业反应器提出了两釜串联带回流的模型,通过模拟计算得出模型的级间返混系数 f=6的结论。该模型能较好地预测工业反应器中物料组分浓度变化和气、液两相的流动特性;指出了现工业反应器的鼓泡中和段体积偏小是造成己二酸浓度偏高的关键;提出了可以通过增加串连一个鼓泡预反应段的改造方案,能有效地降低己二酸的浓度,从7%降至4%左右,从而能较好地减缓腐蚀和结焦。     

有机化合物中碳原子化学环境的分类

进行碳－１３ＮＭＲ波谱模拟的一种常用方法为线性回归，其数学模型则由已知结构所测得的化学位来建立。显然，每一数学模型仅可用于某种相似的化学环境。因此，为了进行化学环境的分类，本文提出权重层次位图法和分子连接性指数法两种方法以进行一些参数的计算，同时采用多元分析手段，如主成分分析和聚类分析，以进行多维空间数据点的显示，所得结果比较满意，从而可为碳－１３波谱模拟中回归方程的选择提供理论依据。     

费萨姆工艺无水氨精馏塔的模拟计算

本文以ＮＨ３－Ｈ２Ｏ系统Ｇｉｂｂｓ自由能、熵、焓和汽液相平衡的热力学模型为基础，用松弛法进行了无水氨精馏塔的模拟计算。改变无水氨采出比、回流比（直汽量）和进料板位置均影响蒸馏效果。     

用仿真工具优化车辆动力系统(一)

在本文的第一部分，介绍了一种理想的车辆动力系统的计算机辅助开发过程。它显示了现代仿真技术在产品持续发展过程中的作用，该技术采用硬件回路作非在线的仿真，并通过现代化的试验手段对车辆进行匹配。特别重要的是提供了将电控变速器和发动机控制单元综合的可能性。接着是在线仿真在诸如发动机和变速器模式方面的应用和发展，它是上述开发过程的基础。根据上述的方法论，本文论述了仿真技术已取得的成绩和将来的应用可能性。     

第三代短波自动链路建立系统特性分析及仿真实现

分析了第三代短波自动链路建立系统的工作特性及技术特点，并对系统仿真实现的原则及一些细节问题进行了较深入的探讨，同时对仿真实现中涉及的链路质量分析（LQA）算法进行了研究。     

Structural study of cubic pyrochlores based on quantum mechanical simulation

In the ideal A₂B₂O₆O′ pyrochlore structure, the x-value of O atom position is a variable parameter. In Bi_1.5ZnNb_1.5−xTa_xO₇ (BZNT) cubic pyrochlores, the x-values alter with the different compositions of Nb/Ta. In this work, a series of initial models for BZNT were established by analyzing X-ray diffraction data. Then three structure modifying methods, including Rietveld refinement, Rietveld refinement with energy and geometry optimization based on quantum mechanics, were employed to obtain the precise models using Materials Studio. Moreover, the reflectivities of BZNT were computed by quantum mechanical simulation based on the refined models. Comparing the simulation results from different modifying models with the experimental results, it is found that Rietveld refinement with energy optimization is the most accurate method for BZNT pyrochlores. According to the simulation results, the different reflectivities correspond well with various x-values of O atom positions in BZNT pyrochlores.     

Matlab语言与线性电路的符号仿真

目前的电路仿真软件通常是在电路中所有元件值都是给定的情况下得到一些数值结果，而非解析结果。该文利用Matlab的符号运算功能编程，通过节点列表法，实现了任意线性电路的自动解析求解，为电路分析提供了一个有效的辅助工具。     

多孔薄膜荫罩热变形的有限元仿真设计

荫罩的热变形使电子束产生着屏偏移 ,进而导致了色纯变坏。本文采用大型软件ANSYS对 1 5英寸荫罩进行了热变形的有限元仿真 ,从而得到了电子束的着屏偏移。建立了包括阴极射线管 (CRT)里所有部件的完整的有限元模型。荫罩被建为无孔连续薄壳的模型 ,对它的表面导热系数和表面弹性模量作了等效的计算。考虑了弹簧片的预应力以及弹簧片和销钉的连接。这样可使我们的分析模型更接近真实情况。本文给出了 50 0、1 0 0 0、1 0 0 0 0s时的热变形和电子束着屏偏移。分析表明 :电子束着屏偏移的最大值发生在 50 0s左右。利用这种分析方法及研究结果可指导新型荫罩的设计和研制。     

Studies on adsorption equilibrium of xylenes in AEL framework using biased GCMC and energy minimization

The adsorption of xylene isomers in AlPO₄-11 (AEL network) was investigated using biased grand canonical Monte Carlo (GCMC) simulations. Preferential o-xylene adsorption was predicted by the simulations, in agreement with previously reported experimental data. In AlPO₄-11 the selective adsorption behavior comes from the smaller length of the o-xylene molecule along the crystallographic c-axis compared to p-xylene. This is in contrast to AlPO₄-5 and AlPO₄-8, where the ortho-selectivity is caused by the characteristic face-to-face positioning of o-xylene. Energy minimization studies were also performed in a flexible AlPO₄-11 lattice to study the structural changes upon xylene adsorption. The energy minimization study showed that the AlPO₄-11 crystal distorts upon p- and o-xylene adsorption. The distortion mechanism is related to the strong interaction between xylene methyl groups and the sieve oxygen atoms in the O3 position in the wide region of the pore.