ClF-分子离子的结构与势能函数

采用单、双取代包括三重激发的二次组态相互作用[QCISD(T)]方法和单、双取代包括非迭代三重激发的耦合簇理论[CCSD(T)]方法, 结合相关一致基组aug-cc-pVXZ (X=D, T, Q, 5)对基态³⁵ClF^-和³⁷ClF^- (X²Σ⁺)分子离子进行了结构优化计算. 对CCSD(T)方法的计算结果用四种方法分别外推至基组极限, 得到了体系在基组极限的平衡结构常数. 在CCSD(T)/aug-cc-pVXZ (X=D, T, Q, 5)理论水平进行了单点能扫描. 对扫描计算结果进行基组外推并用Murrell-Sorbie 势能函数拟合得到了体系的解析势能函数表达式, 并进一步得到了³⁵ClF^-和³⁷ClF^-的光谱常数. 拟合所得势能曲线准确地再现了其离解能和平衡结构特征. 对ClF 中性自由基采用完全相同的理论方法进行了计算. 所得结果与有关文献中的实验结果符合得很好, 而且在一定程度上证明了将该理论方法应用于ClF^-分子离子的计算是合适而可靠的. ClF 自由基的优化计算结果还被用于计算其电子亲和能.ClF^-的垂直解离能也同时计算得出. 基于ClF^-的结构优化和单点能扫描计算结果, 通过求解核运动的径向薛定谔方程, 得到了无转动³⁵ClF^-和³⁷ClF^-(X²Σ⁺)的全部振动态及相应的分子常数.     

圆形阵列光电探测系统双目标识别方法

针对双弹丸同时着靶情况下的立靶坐标测量问题,提出一种圆形阵列光电探测系统的双目标识别方法。采用光电探测器件组成1个圆形的探测阵列,并将3个发光角度均为60°的扇形一字线激光器均匀设置于圆形探测阵列上组成探测光幕。当2发弹丸同时穿过探测光幕时,会在圆形探测阵列上产生6个弹丸投影,通过信号处理电路识别6个弹丸投影的中心位置,最后通过系统弹丸着靶坐标测量公式计算得到2发弹丸的着靶坐标。在对系统测量原理进行论述的基础上,建立了系统的弹丸着靶坐标测量模型,并对坐标测量误差进行了分析和仿真。仿真结果显示,系统在测量靶面为1 m×1 m时的X坐标测量误差标准差最大为2.7 mm,Y坐标测量误差标准差最大为0.6 mm。实验结果表明,系统在测量靶面为1 m×1 m时的X坐标测量误差标准差为2.22 mm,Y坐标测量误差标准差为1.98 mm。因此,该文所提出的系统可以有效测量弹径4.5 mm及其以上的双弹丸着靶坐标。     

An anisotropic area-preserving flow for convex plane curves

This paper will deal with an anisotropic area-preserving flow which keeps the convexity of the evolving curve and the limiting curve converges to a homothety of a symmetric smooth strictly convex plane curve.     

Moving least squares reconstruction for sharp interface immersed boundary methods

We propose a new approach for reconstructing velocity boundary conditions in sharp-inerface immersed boundary (IB) methods based on the moving least squares (MLS) interpolation method. The MLS is employed to not only reconstruct velocity boundary conditions but also to calculate the pressure and velocity gradients in the vicinity of the immersed body, which are required in fluid structure interaction problems to obtain the force exerted by the fluid on the structure. To extend the method to arbitrarily complex geometries with nonconvex shaped boundaries, the visibility method is combined with the MLS method. The performance of the proposed curvilinear IB MLS (CURVIB-MLS) is demonstrated by systematic grid-refinement studies for two- and three-dimensional tests and compared with the standard CURVIB method employing standard wall-normal interpolation for reconstructing boundary conditions. The test problems are flow in a lid-driven cavity with a sphere, uniform flow over a sphere, flow on a NACA0018 airfoil at incidence, and vortex-induced vibration of an elastically-mounted cylinder. We show that the CURVIB-MLS formulation yields a method that is easier to implement in complex geometries and exhibits higher accuracy and rate of convergence relative to the standard CURVIB method. The MLS approach is also shown to dramatically improve the accuracy of calculating the pressure and viscous forces imparted by the flow on the body and improve the overall accuracy of FSI simulations. Finally, the CURVIB-MLS approach is able to qualitatively capture on relatively coarse grids important features of complex separated flows that the standard CURVIB method is able to capture only on finer grids.     

Model selection based on Lorenz and concentration curves,Gini indices and convex order

In order to determine an appropriate amount of premium, statistical goodness-of-fit criteria must be supplemented with actuarial ones when assessing performance of a given candidate pure premium. In this paper, concentration curves and Lorenz curves are shown to provide actuaries with effective tools to evaluate whether a premium is appropriate or to compare two competing alternatives. The idea is to compare the premium income for sub-portfolios gathering low risks (identified as low by means of the premiums under consideration) to the true one, or equivalently, to the actual losses. Numerical illustrations performed on hypothetical data and real ones demonstrate the usefulness of the proposed approach.     

A finite strain contact model for mixed lubricated surfaces in forming processes

For an accurate simulation of forming processes, it is of paramount importance to model the different lubrication regimes that can develop at the contact interface. These might vary from zone to zone of the forming piece, and from one regime to another, resulting in forces of different nature and magnitude. In these cases, the use of the classical Coulomb friction law will be clearly not sufficient to capture, in a suitable manner, the variety of forces applied on the forming piece.     

A critique of the unsaturable trap model of radiation damage in metals

The unsaturable trap model, which attributes the increase of the electrical resistivity of fcc metals during electron irradiation in the temperature regime of Stage-II recovery to the trapping of Stage-I_E interstitials at impurity atoms, is shown to be in serious disagreement with the experiments, contrary to opposite statements in the literature. As shown recently, the predictions of the unsaturable trap model are independent of the dimensionality of the diffusion of the Stage-I_E interstitials. Previous attempts to rule out a one-dimensional migration of the Stage-I_E interstitials (and hence the two-interstitial model) on the basis of the alleged agreement of the unsaturable trap model with Stage-II damage curves are thus meaningless. On the contrary, it is demonstrated that the two-interstitial model accounts for minute details of the measured Stage-II damage curves in a natural way.     

Influence of the surface morphology on the melting of polymer crystals. I. Loops of random length and adjacent reentry

A polymer crystal with a noncrystalline surface layer formed by chain loops of different lengths is considered. It is assumed that the length of each loop can be changed by longitudinal diffusion of the molecule through the crystal lattice. From the condition that the free energy of the system is minimum, the loop length distribution and the average loop length as function of temperature are calculated. In contrast to the results for loops of equal length, for the present model, a substantial thickness of the noncrystalline surface layer and a broad melting range is obtained also for the case of adjacent reentry. In order to get this result one has to take into account that even an “ideal fold” consists of at least four rigidly arranged CH2 groups in energetically unfavored conformation.     

优化端点条件的平面二次均匀B样条插值曲线

在利用反求法构造B样条插值曲线时，往往需要选取端点条件。 因此，可对端点条件进行优化选取，使得构造的B样条插值曲线满足特定要求。提出了一种利用曲线内能极小选取平面二次均匀B样条插值曲线端点条件的算法。首先给出了二次均匀B样条插值曲线分控制顶点与首个控制顶点（即端点条件）的递推关系式；然后给出了利用曲线内能极小优化选取首个控制顶点的算法，证明了利用该算法构造的C¹连续二次均匀B样条插值曲线为保形插值，并通过数值算例证明了算法的有效性；最后，为便于实际应用，基于MATLAB平台设计了算法所对应的图形用户界面，用户通过简单的操作即可获得光顺的C¹连续二次均匀B样条保形插值曲线。