液态硝基甲烷热分解行为及压力效应的第一性原理研究

采用基于密度泛函理论的第一性原理分子动力学方法对液态硝基甲烷的热分解行为进行了模拟,结合各产物布居数随时间的演化,讨论了热分解初期可能发生的3种反应,即分子内/分子间的质子迁移反应和C—N键的断裂.在长时间（30 ps）的模拟过程中,H₂O是主要产物.研究了液态硝基甲烷在不同密度（压力）条件下热分解的动力学行为.发现不同密度（压力）条件下液态硝基甲烷热分解呈现明显不同的变化趋势,并给出了解释. 关键词： 硝基甲烷 分子动力学 热分解 压力效应     

Influence of the halo upon angular distributions for elastic scattering and breakup

The angular distributions for elastic scattering and breakup of halo nuclei are analysed using a near-side/far-side decomposition within the framework of the dynamical eikonal approximation. This analysis is performed for ¹¹Be impinging on Pb at 69 MeV/nucleon. These distributions exhibit very similar features. In particular they are both near-side dominated, as expected from Coulomb-dominated reactions. The general shape of these distributions is sensitive mostly to the projectile-target interactions, but is also affected by the extension of the halo. This suggests the elastic scattering not to be affected by a loss of flux towards the breakup channel.     

A cell functional minimization scheme for parabolic problem

We are interested in a robust and accurate finite volume scheme for 2-D parabolic problems derived from the cell functional minimization approach. The scheme has a local stencil, is locally conservative, treats discontinuity rigorously and leads to a symmetric positive definite linear system. Since the scheme has both cell centered unknowns and cell edge unknowns, the computational cost is an issue and a parallel algorithm is then suggested based on nonoverlapping domain decomposition approach. The interface condition is of the Dirichlet–Robin type and has a parameter λ. By choosing this parameter properly, the convergence of the iteration process could be sped up. Numerical results for linear and nonlinear problems demonstrate the good performance of the cell functional minimization scheme and its parallel version on distorted meshes.     

Early stages of decomposition of alloys (spinodal or nucleation)

Progress in theory and experiment on the early stage of decomposition of alloys is reviewed. In the first half of this paper, theoretical treatments on decomposition of alloys by spinodal and nucleation mechanism and also continuum theories and the discrete lattice theories are comparatively reviewed. In the latter half of this paper, experimental results on Al-Zn, Ni-Al, Cu-Co and Al-Ag alloys are discussed.     

A covariant representation of the Ball–Chiu vertex

In nonabelian gauge theory the three-gluon vertex function contains important structural information, in particular on infrared divergences, and is also an essential ingredient in the Schwinger–Dyson equations. Much effort has gone into analyzing its general structure, and at the one-loop level also a number of explicit computations have been done, using various approaches. Here we use the string-inspired formalism to unify the calculations of the scalar, spinor and gluon loop contributions to the one-loop vertex, leading to an extremely compact representation in all cases. The vertex is computed fully off-shell and in dimensionally continued form, so that it can be used as a building block for higher-loop calculations. We find that the Bern–Kosower loop replacement rules, originally derived for the on-shell case, hold off-shell as well. We explain the relation of the structure of this representation to the low-energy effective action, and establish the precise connection with the standard Ball–Chiu decomposition of the vertex. This allows us also to predict that the vanishing of the completely antisymmetric coefficient function S   of this decomposition is not a one-loop accident, but persists at higher-loop orders. The sum rule found by Binger and Brodsky, which leads to the vanishing of the one-loop vertex in N=4$N=4$ SYM theory, in the present approach relates to worldline supersymmetry.     

求分块鳞状因子循环矩阵逆矩阵的一种快速算法

给出了一种计算分块鳞状因子循环矩阵逆矩阵的快速算法,该算法主要利用了离散傅立叶变换和对角块矩阵求逆的递归算法,与标准的利用LU分解法求逆的算法相比,在计算复杂性上有很大的优势.     

Spatiotemporal and statistical symmetries

The notion of symmetries, either statistical or deterministic, can be useful for the characterization of complex systems and their bifurcations. In this paper, we investigate the connection between the (microscopic) spatiotemporal symmetries of a space-time functionu(x, t), on the one hand, and the (macroscopic) symmetries of statistical quantities such as the spatial (resp. temporal) two-point correlations and the spatial (resp. temporal) average, on the other hand. We show, how, under certain conditions, these symmetries are related to the symmetries of the orbits described byu(x, t) in the characteristic (phase) spaces. We also determine the largest group of spatiotemporal symmetries (in the sense introduced in our earlier work) satisfied by a given space-time functionu(x, t) and indicate how to extract the subgroups of point symmetries, namely those directly implemented on the space and time variables. Conversely, we determine all the functions invariant by a given space-time symmetry group. Finally, we illustrate all the previous points with specific examples.     

随机噪声对经验模态分解非线性信号的影响

采用Monte-Carlo随机模拟方法来研究外部噪声对经验模态分解非线性信号的影响.结果表明:噪声对低阶特征模态函数(IMF)影响较为明显,对高阶IMF影响较小;白噪声强度系数越大,分解出的IMF纯噪声分量阶数越多;用含噪声信号减去经验模态分解后的主要IMF噪声分量,可较为明显地削弱噪声的影响;含噪声响应的最大Lyapunov指数比不含噪声响应的最大Lyapunov指数小     

The influence of cell geometry on the Godunov scheme applied to the linear wave equation

By studying the structure of the discrete kernel of the linear acoustic operator discretized with a Godunov scheme, we clearly explain why the behaviour of the Godunov scheme applied to the linear wave equation deeply depends on the space dimension and, especially, on the type of mesh. This approach allows us to explain why, in the periodic case, the Godunov scheme applied to the resolution of the compressible Euler or Navier–Stokes system is accurate at low Mach number when the mesh is triangular or tetrahedral and is not accurate when the mesh is a 2D (or 3D) cartesian mesh. This approach confirms also the fact that a Godunov scheme remains accurate when it is modified by simply centering the discretization of the pressure gradient.     

Two-electron entanglement in elliptically deformed quantum dots

Entropic entanglement measures of a two-dimensional system of two Coulombically interacting particles confined in an anisotropic harmonic potential are discussed in dependence on the anisotropy and the interaction strength. The harmonic approximation appears exact in the strong interaction limit, allowing determination of the asymptotic expression for the linear entropy. Entanglement properties are dramatically influenced by the anisotropy of the confining potential in the strong-correlation regime.