齿轮信号特征识别的谱相关密度分析

针对齿轮初期故障以调频形式表现且包络解调仅能够解调幅的现状,以一般调制信号为模型,引入解析思想,对各类型调制信号进行二阶循环平稳分析,理论推导了各自的分析结果,给出了调制信号谱相关密度分析的统一构架,证明了解析形式的谱相关密度同时提取调幅、调频特征的能力.仿真分析和齿轮故障实例验证了该分析方法对于调制特征的提取能力,表明该方法能够准确反映齿轮振动信号调制特征的变化,适用于齿轮初期故障的监测和识别.     

C3H7/NH2/Fe+体系反应活性的密度泛函研究

采用B3LYP密度泛函理论对C3H7/NH2/Fe+体系生成乙烯和丙烯的反应路径进行了研究.在B3LYP/6-31+G**水平上,优化了4重态势能面上的极小值和过渡态的几何构型,计算了它们的能量和频率等参数,得到了该反应的势能面以及反应基元过程的详细信息.     

原子簇Fe3BP异构体稳定性的DFT研究

利用含相关能校正的DFT方法在B3LYP／Lard2dz水平下，对原子簇Fe3BP16种可能构型进行单重态下的全参数优化和频率计算，分析比较了优化结果的能量、结合能和过渡态．结果表明：原子簇Fe3BP有5种稳定异构体，具有立体构型的异构体1、2、3和4共存的可能性较大，其中异构体1最稳定，而平面结构的异构体5存在的可能性较小。     

（CH3O）3P03·（H2O）n（n=1，2）分子间氢键作用的理论研究

用密度泛函(DFT)B3LYP/6-31+G(d)方法研究(CH3O)3PO3·(H2O)n (n=1,2)的分子间氢键作用,对水分子可能与该化合物形成氢键的复合物及水分子作用下该化合物分解时所达到的过渡态,进行全优化,在B3LYP/6-311++G(d,p)的方法下进行单点能计算,并进行零点能校正,进一步探讨由于水分子作用所形成的分子间氢键对(CH3O)3PO3分解所需活化能的影响,比较不同情况下分解所需活化能的大小、几何参数和电荷分布的变化.     

Reconstruction of Temperature Field in 3-D, Absorbing, Emitting, and Anisotropically Scattering Medium

IntroductionRecently ,theinvestigation on numerical radiative heattransfer has been focused onthe reconstruction of temperatureprofile in target space according to its boundary heat fluxgained by detectors[1 8], whichis a kind of inverse problemofradiation. Among these investigation, Li HY[1 4]hasresearched on one-di mension or two-di mension rectangular ,spherical or cylindrical medium which is absorbing ,emitting , and isotropically scattering ; Liu LH[5,6]hasresearched on the semitranspar…     

Combined Density-based and Constraint-based Algorithm for Clustering

We propose a new clustering algorithm that assists the researchers to quickly and accurately analyze data. We call this algorithm Combined Density-based and Constraint-based Algorithm （CDC）. CDC consists of two phases. In the first phase, CDC employs the idea of density-based clustering algorithm to split the original data into a number of fragmented clusters. At the same time, CDC cuts off the noises and outliers. In the second phase, CDC employs the concept of K-means clustering algorithm to select a greater cluster to be the center. Then, the greater cluster merges some smaller clusters which satisfy some constraint rules.Due to the merged clusters around the center cluster, the clustering results show high accu racy. Moreover, CDC reduces the calculations and speeds up the clustering process. In this paper, the accuracy of CDC is evaluated and compared with those of K-means, hierarchical clustering, and the genetic clustering algorithm （GCA）proposed in 2004. Experimental results show that CDC has better performance.     

基于RAMP密度插值理论的拓扑优化准则法

在研究密度插值法理论和拓扑优化准则基础上,以结构整体柔度最小为目标,推导了基于RAMP插值理论的优化准则,并实现优化准则的迭代算法,二维算例说明了算法正确性、有效性。     

多元条件密度函数的投影追踪估计方法

由多元条件密度函数fYX(yx)(x∈Rp)可以知道许多被解释变量Y对解释变量X的回归关系的信息,其条件期望就是回归函数,条件方差就是回归误差项的条件方差.为了克服高维空间数据稀松性带来的估计上的困难,提出多元条件密度函数的投影追踪估计方法,通过最小化Ku llback-Le ib ler距离,得到了最优初始条件密度函数和每一步的增量函数和方向向量,还给出了估计步骤及其终止法则.     

1,3-磷锗丙二烯及其相关分子的量子化学计算研究

用量子化学从头计算(HF)和密度泛函理论(DFT)对1,3-磷锗丙二烯及其相关分子进行了研究.在6-311 G(d,p)和6-311 G(3df,2p)基组水平优化上计算了各标题物的平衡几何构型.结果表明:1,3-磷锗丙二烯及1,2,3-磷硅锗丙二烯为弯曲几何构型,负离子也为弯曲几何构型.另外,在B3LYP/6-311 G(d,p)水平上计算了各标题物的旋转势垒,定性估算了各标题物分子中Ge=C、Ge=Si、C＝P、Si＝P和Ge=P等双键的相对强度.     

Theoretical studies of C36 encapsulated in zigzag single-wall carbon nanotubes

Discovery of carbon nanotubes (CNTs) has attracted considerable attention in the scientific community due to their unique structures and properties. Chemical doping can further modify the electrical properties of CNT. The empty space inside CNT provides t…