自由基SiH_2分子配分函数的计算

利用Gaussian03程序包,在B3P86/cc-PV5Z水平上对自由基SiH_2分子基态X~1A_1几何结构进行优化计算,得到其平衡几何结构、谐振频率和转动常数等性质参数;采用乘积近似法计算了自由基SiH_2分子基态X~1A_1从低温20 K到高温6000 K温度范围内的总配分函数.其中,转动配分函数采用WATSON的刚性转子模型,振动配分函数采用谐振子近似.然后我们把20～6000 K的温度范围划分为五个区间段,计算的总配分函数在这五个温度区间分别被拟合到一个温度T的四阶多项式,从而在每个区间均得到五个拟合系数.由这些拟合系数就可以快速、准确的获得该分子在所研究温度范围内任意温度的总的配分函数.     

二氧化硅分子配分函数的研究

在低温20K到高温6000K温度范围内,计算了¹⁶O²⁸Si¹⁶O分子稳定结构的的总配分函数.其中,转动配分函数考虑了离心扭曲修正,振动配分函数采用谐振子近似.把20—6000K的温度范围划分为五区间段,计算的总配分函数在这五个温度区间分别被拟合到一个温度T的四阶多项式,从而在每个区间均得到五个拟合系数.由这些拟合系数就可以快速、准确地获得分子在所研究温度范围内任意温度的总的配分函数. 关键词： 总配分函数 二氧化硅分子 转动配分函数 振动配分函数     

用PM3量化参数预测多氯代二苯并呋喃的logKow

从现有的PCDFs分子的正辛醇 /水分配系数 (logKow)实验数据出发 ,建立定量结构 性质关系方程(QSPR) .采用G98W程序包中的PM3方法对 13 5个多氯代二苯并呋喃 (PCDFs)分子和二苯并呋喃进行了优化计算 ,作业命令为 #pPM3optfreqscf(conver =9) ,以计算所得的分子轨道能量、碳原子电荷作为PCDFs分子结构描述符 ,运用多元线性回归技术建立了PCDFs的logKow与分子结构描述符的四元方程 ,最优相关系数为 0 .95 0 7,标准偏差为 0 .173 7,经检验该模型的稳健性好 ,并对未有实验数据的 85个PCDFs的logKow进行预测     

轻质建筑中定形相变内隔墙板冬季应用效果研究

现代轻质建筑热容较小,窗墙比较大,冬季在利用透射太阳辐射采暖的同时易造成室内温度波动过大。本文提出将定形相变蓄能板安装在建筑内隔墙表面,以增加建筑热容,减小室温波动。采用经实验验证程序,模拟分析了相变板热物性、表面换热系数和用量对冬季室内温度波动的影响,给出了北京地区相变内隔墙房间的设计原则。     

20～6000 K温度范围内二氧化碳配分函数的计算

在20～6000 K温度范围内,通过乘积近似计算了二氧化碳及其同位素的总的配分函数.其中振动配分函数用谐振子近似,转动配分函数考虑了离心扭曲修正.20～6000 K温度范围被划分为五个小区间.在每一个小区间,计算的总的配分函数被拟合到一个温度T的四阶或五阶多项式,从而获得五个或六个拟合系数.通过这些拟合系数可以快速准确的获得分子在所研究温度范围内任意温度下的总配分函数.     

GA optimization on multi-segments muffler under space constraints

Whilst the space volume of muffler in noise control system is often constrained for maintenance in practical engineering work, the maximization on muffler’s performance becomes important and essential. In this paper, a novel approach genetic algorithms (GAs) based on the principles of natural biological evolution will be used to tackle this optimization of muffler design [M. Mitchell, An Introduction to Genetic Algorithms, The MIT Press, Cambridge, MA, 1996]. Here, the shape optimization of multi-segments muffler coupled with the GA searching technique is presented. The techniques of binary genetic algorithms (BGA) together with the commercial MATLAB package [G. Lindfield, J. Penny, Numerical Method Using Matlab, second ed., Prentice Hall, Englewood Cliffs, NJ, 2000] are applied in GA searching. In addition, a numerical case of pure tone elimination with 2-5 segments on muffler is introduced and fully discussed. To achieve the best optimization in GA, several GA parameters are on trial in various values. Results show that the GA operators, including crossover mutation and elitism, are essential in accuracy. Consequently, results verify that the optimal sound transmission loss at the designed frequency of 500 Hz is exactly maximized. The GA optimization on multi-segments muffler proposed in this study surely provides a quick and correct approach.     

Controlled Space Radiation concept for mesh-free semi-analytical technique to model wave fields in complex geometries

Numerical modelling of the ultrasonic wave propagation is important for Structural Heath Monitoring and System Prognosis problems. In order to develop intelligent and adaptive structures with embedded damage detector and classifier mechanisms, detailed understanding of scattered wave fields due to anomaly in the structure is inevitably required. A detailed understanding of the problem demands a good modelling of the wave propagation in the problem geometry in virtual form. Therefore, efficient analytical, semi-analytical or numerical modelling techniques are required. In recent years a semi-analytical mesh-free technique called Distributed Point Source Method (DPSM) is being used for modelling various ultrasonic, electrostatic and electromagnetic wave field problems. In the conventional DPSM approach point sources are placed along the transducer faces, problem boundaries and interfaces to model incident and scattered fields. Every point source emits energy in all directions uniformly. Source strengths of these 360° radiation sources are obtained by satisfying interface and boundary conditions of the problem. In conventional DPSM modelling approach it is assumed that the shadow zone does not require any special consideration. 360° Radiation point sources should be capable of properly modelling shadow zones because all boundary and interface conditions are satisfied. In this paper it is investigated how good this assumption is by introducing the ‘shadow zone’ concept at the point source level and comparing the results generated by the conventional DPSM and by this modified approach where the conventional 360° radiation point sources are replaced by the Controlled Space Radiation (CSR) sources.     

Recurrence time statistics in chaotic dynamics. I. Discrete time maps

The dynamics of transitions between the cells of a finite-phase-space partition in a variety of systems giving rise to chaotic behavior is analyzed, with special emphasis on the statistics of recurrence times. In the case of one-dimensional piecewise Markow maps the recurrence problem is cast into a-renewal process. In the presence of intermittency, transitions between cells define a non-Markovian, non-renewal process reflected in the presence of power-law probability distributions and of divergent variances and mean values.     

光阴极RF腔注入器束流发射度研究

 分析了光阴极RF腔注入器中的RF场效应和空间电荷效应，给出了电子在加速腔中束流发射度的解析表达式，它说明在加速过程中束流发射度是振荡变化的。利用SUPERFISH和GPT程序模拟计算了光阴极1+1/2腔注入器输出束流发射度与加速场强、注入相位、束团大小和形状、束团电荷的关系。适当选择这些条件，可以获得横向发射度小于2πmm·mrad 的输出束流。     

实际气体内能的另一求法

利用统计理论导出实际气体的内能公式，较传统方法的结果物理含义更清晰．