Ab-initio molecular dynamics simulation on nano-system under external pressure

A new constant-pressure molecular dynamics (MD) method is developed to simulate the dynamic behavior and structure transition of finite system under external pressure. In this method, no artificial parameter is introduced and the computation overheads are very small. As an application, a hard-soft transition of single wall carbon nanotube (SWCNT) under external pressure is found, which is in agreement with the experiments.

     

互补型自适应滤波器在心磁信号处理中的应用

将心磁信号从干扰噪声中加以提取并有效地消除噪声干扰是心磁信号处理中尤为重要的环节 .从改进算法的角度出发，提出互补型自适应滤波器结构以实现心磁信号的消噪处理.该滤波器针对心磁这类非平稳信号进行设计，有效地解决了常规自适应滤波器应用于心磁信号处理时收敛速度和稳态误差的矛盾.通过仿真实验和心磁实验结果表明，该算法能有效地消除心磁信号的背景噪声和工频干扰噪声.同时该算法也可用于其他非平稳信号的消噪处理. 关键词： 自适应滤波 心磁图 最小均方误差     

A New Cytotoxic Acetogenin from the Seeds of Annona squamosa

A New Annonaceous acetogenin,squamostolide(1),was isolated from the seeds of Annona squamosa.Its structure was elucidated based on spectroscopic methods and comparison with known compounds.It is the first example of Annonaceous acetogenin with each of the two ends of the aliphatic chain bearing a γ-lactone.Thenew compound exhibited cytotoxic activity in vitro against bel-7402 and CNE2 human tumor cell lines.     

Measurement of the K α to L α and K β to L β intensity ratios of seven elements in the atomic number range 52≤ Z ≤62 using photoionization at 59.5 keV1

The Kα to Lα and Kβ to Lβ intensity ratios of seven elements have been measured following photoionization at 59.5 keV by using a Si (Li) detector (FWHM=155 eV at 5.96 keV). The intensity ratios were determined by measuring K and L x-rays emitted from a standard target of a given element. The theoretical values of the Kα to Lα and Kβ to Lβ intensity ratios were calculated using theoretically tabulated values of shell/subshell photoionization cross sections, fluorescence yields, Coster-Kronig transition probabilities, and radiative decay rates for ηKLi≠ and ηKLi=0. The measured values are in good agreement with theoretical results. From Optika i Spektroskopiya, Vol. 97, No. 2, 2004, pp. 186–189. Original English Text Copyright ? 2004 by A. Kü?ük?nder, S?ğüt, E. Kü?ük?nder, Büyükkasap. This article was submitted by the authors in English.     

Combined intra-intermolecular criss-cross cycloaddition of a new fluorinated unsymmetrical allenylazine with alkynes

The reaction of a new fluorinated unsymmetrical allenylazine with dimethyl acetylenedicarboxylate and phenylacetylene affords the combined intra-intermolecular criss-cross cycloaddition products, 2,3-disubstituted-1,10-diazatricyclo[5.2.1.0^4,10]deca-2,6-diene derivatives. The products contain three fused five-membered rings with two nitrogen atoms within an unsaturated heterocyclic system. The structures were assigned using 2D NMR correlations and in the case of the phenylacetylene adduct by X-ray structure analysis.     

Orbital formal normal forms for general Bogdanov-Takens singularity

We solve completely the problem of classification of germs of complex planar vector fields with nilpotent singularity with respect to formal orbital equivalence.     

Analytical study of a flattened Gaussian beam through multi-apertured optical imaging systems of B = 0

By using the methods of the matrix decomposition and expansion of the hard-edged aperture function into a finite sum of complex Gaussian functions, the recurrence propagation expressions for a flattened Gaussian beam (FGB) through multi-apertured optical imaging systems of B = 0 are derived and illustrated with numerical examples. Comparisons with the straightforward numerical integration of the Collins formula and with the previous work are made. It is shown that the main advantages of our methods and results are the more accuracy and great reduction of computer time.     

压缩偶相干态的制备及其非经典特性

通过保持非耗散介观LC电路的固有频率不变，而使电路参数作阶跃函数变化，就可将介观LC电路由初始的偶相干态制备到压缩偶相干态；在压缩偶相干态下，介观电路系统不仅有非经典的量子压缩效应，而且有非经典的反聚束效应. 关键词： 介观LC电路 单位阶跃函数 压缩算符 压缩偶相干态     

Asymptotic properties of computationally efficient alternative estimators for a class of multivariate normal models

Parameters of Gaussian multivariate models are often estimated using the maximum likelihood approach. In spite of its merits, this methodology is not practical when the sample size is very large, as, for example, in the case of massive georeferenced data sets. In this paper, we study the asymptotic properties of the estimators that minimize three alternatives to the likelihood function, designed to increase the computational efficiency. This is achieved by applying the information sandwich technique to expansions of the pseudo-likelihood functions as quadratic forms of independent normal random variables. Theoretical calculations are given for a first-order autoregressive time series and then extended to a two-dimensional autoregressive process on a lattice. We compare the efficiency of the three estimators to that of the maximum likelihood estimator as well as among themselves, using numerical calculations of the theoretical results and simulations.     

Lyapunov-type inequalities for nonlinear systems

In this paper, by using elementary analysis, we establish some new Lyapunov-type inequalities for nonlinear systems of differential equations, special cases of which contain the well-known equations such as Emden-Fowler-type and half-linear equations. The inequalities obtained here can be used as handy tools in the study of qualitative behaviour of solutions of the associated equations.