Modelling of discontinuities through dipole distribution

An indirect boundary element method using dipole distribution is employed in order to model discontinuities inside the flow region. The problem of flow under a dam is treated with a sheet-pile in its foundation. The discontinuity across the sheet-pile is demonstrated, a general boundary element procedure for a mixed problem is outlined and the coefficients of the linear system are given in analytical form. Very good agreement with existing analytical results is obtained.     

A Comparison of Splittings and Integral Equation Solvers for a Nonseparable Elliptic Equation

Iterative numerical schemes for solving the electrostatic partial differential equation with variable conductivity, using fast and high-order accurate direct methods for preconditioning, are compared. Two integral method schemes of this type, based on previously suggested splittings of the equation, are proposed, analyzed, and implemented. The schemes are tested for large problems on a square. Particular emphasis is paid to convergence as a function of geometric complexity in the conductivity. Differences in performance of the schemes are predicted and observed in a striking manner. AMS subject classification (2000) 31A10, 35C15, 65R20.Received May 2004. Accepted September 2004. Communicated by Anders Szepessy.Johan Helsing: This work was supported by the Swedish Science Research Council under contract 621-2001-2799.     

Coupled boundary element method and finite difference method for the heat conduction in laser processing

This paper is presented as a way to model transient heat conduction in a 3-D axisymmetric case where large rates of heat fluxes are applied on the surfaces as done in the case of laser processing. This would result in large temperature gradients in a small area irradiated by the laser on the incident surface that could also reach melting and subsequent vaporization. BEM can handle large fluxes very easily and it also can be formulated if needed to incorporate the moving boundary problem in a unique manner while on the other hand FDM is a fast and efficient method. For these reasons a coupled BEM–FDM method is formulated to simulate the heat conduction process. In the BEM method linear elements for the boundary and quadratic elements for the domain were used. The integrals in BEM were integrated in time using the asymptotic expansion for the modified Bessel functions in the Green’s function. To further improve the accuracy, special techniques were employed in the spatial integration. As for the FDM formulation, a flux conservation scheme with a 4th order formula for the fluxes was used. The FDM and BEM were coupled at the interface by the temperature from the FDM formulation being imposed on the BEM and the flux from the BEM being utilized by the FDM elements near to the interface. To advance in time, the Crank–Nicholson scheme was used on the FDM directly and due to coupling indirectly on the BEM. The relative errors for the simulation of constant and variable flux cases demonstrate the successful nature of the numerical model.     

三维非线性有限元与弹性边界元耦合数值方法

本文系统地讨论了以下三个问题:(1) 有限元与边界元耦合中的几个数值问题,其中包括:边界积分方程的凝聚、等效刚度矩阵的对称化及面力不连续的处理;(2) 弹塑性有限元与弹性边界元的耦合;(3) 弹粘塑性有限元与弹性边界元的耦合及数值计算稳定性条件。     

含二十二烷基聚氧乙烯醚甲基丙烯酸酯功能单体的缔合型乳液增稠剂的制备及表征

以甲基丙烯酸、丙烯酸乙酯、邻苯二甲酸二烯丙酯和不同量的功能单体二十二烷基聚氧乙烯醚甲基丙烯酸酯(BEM)为原料,采用半连续乳液聚合方法合成了疏水改性碱溶性缔合型增稠剂乳液.测定了增稠剂乳液的粘度、透光率、乳胶粒粒径及其分布等性能,考察了不同固含量下乳液粘度和透光率随pH的变化情况.结果表明随着BEM用量的增加,乳胶粒粒径逐渐增大.随着pH值的增加,乳液的粘度首先迅速升高,然后缓慢下降.与不含BEM的增稠剂乳液相比,当乳液固含量大于0.5%,BEM含量占单体量低于5.0wt%时,该缔合型增稠剂的增稠效果和抗剪切性有显著提高,BEM含量较高(8.0wt%或更高)时反而使增稠效果和抗剪切性变差.在此基础上研究了增稠剂对苯丙乳液的增稠效应,结果显示BEM含量占单体量的2.5wt%时,对苯丙乳液的增稠作用最好.与使用功能单体三苯乙基苯酚聚氧乙烯醚甲基丙烯酸酯改性的增稠剂相比,含BEM的增稠剂在BEM用量较少的情况下就能起到明显的增稠效果.     

Atomic forces for geometry‐dependent point multipole and Gaussian multipole models

In standard treatments of atomic multipole models, interaction energies, total molecular forces, and total molecular torques are given for multipolar interactions between rigid molecules. However, if the molecules are assumed to be flexible, two additional multipolar atomic forces arise because of (1) the transfer of torque between neighboring atoms and (2) the dependence of multipole moment on internal geometry (bond lengths, bond angles, etc.) for geometry‐dependent multipole models. In this study, atomic force expressions for geometry‐dependent multipoles are presented for use in simulations of flexible molecules. The atomic forces are derived by first proposing a new general expression for Wigner function derivatives . The force equations can be applied to electrostatic models based on atomic point multipoles or Gaussian multipole charge density. Hydrogen‐bonded dimers are used to test the intermolecular electrostatic energies and atomic forces calculated by geometry‐dependent multipoles fit to the ab initio electrostatic potential. The electrostatic energies and forces are compared with their reference ab initio values. It is shown that both static and geometry‐dependent multipole models are able to reproduce total molecular forces and torques with respect to ab initio, whereas geometry‐dependent multipoles are needed to reproduce ab initio atomic forces. The expressions for atomic force can be used in simulations of flexible molecules with atomic multipoles. In addition, the results presented in this work should lead to further development of next generation force fields composed of geometry‐dependent multipole models. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010     

A fast directional algorithm for high-frequency electromagnetic scattering

This paper is concerned with the fast solution of high-frequency electromagnetic scattering problems using the boundary integral formulation. We extend the O(N log N) directional multilevel algorithm previously proposed for the acoustic scattering case to the vector electromagnetic case. We also detail how to incorporate the curl operator of the magnetic field integral equation into the algorithm. When combined with a standard iterative method, this results in an almost linear complexity solver for the combined field integral equations. In addition, the butterfly algorithm is utilized to compute the far field pattern and radar cross section with O(N log N) complexity.     

电多极矩跃迁选择定则的对称分析

只有由群的对称性才可能导出每个不可约表示的对称性波函数, 即对称化基函数.也只有由群的对称性才可能导出电子状态跃迁的最一般选择定则 , 即电偶极跃迁E1, 电四极跃迁E2 和 电八极跃迁E3跃迁的选择原则. 本文以 和 为例, 导出电多积跃迁的选择原则. 角动量的选择定则只是特例. 并用方法SAC-CI/6-31G 计算了 H2O和 CC的基态以及其激发态的激发能和振子强度.本文只适合单光子过程. 计算都与理论相合.     

A symmetric BEM–FEM method for an axisymmetric eddy current problem

This paper deals with the numerical solution of the time-harmonic eddy current model in an axisymmetric unbounded domain. To this end, a new symmetric BEM–FEM formulation is derived and also analyzed. Moreover, error estimates for the corresponding discretization are proven.