A test problem for molecular dynamics integrators

We derive a test problem for evaluating the ability of time-steppingmethods to preserve the statistical properties of systems inmolecular dynamics. We consider a family of deterministic systemsconsisting of a finite number of particles interacting on acompact interval. The particles are given random initial conditionsand interact through instantaneous energy- and momentum-conservingcollisions. As the number of particles, the particle density,and the mean particle speed go to infinity, the trajectory ofa tracer particle is shown to converge to a stationary Gaussianstochastic process. We approximate this system by one describedby a system of ordinary differential equations and provide numericalevidence that it converges to the same stochastic process. Wesimulate the latter system with a variety of numerical integrators,including the symplectic Euler method, a fourth-order Runge-Kuttamethod, and an energyconserving step-and-project method. Weassess the methods' ability to recapture the system's limitingstatistics and observe that symplectic Euler performs significantlybetter than the others for comparable computational expense.     

High‐order accurate numerical solutions of incompressible flows with the artificial compressibility method

A high‐order accurate, finite‐difference method for the numerical solution of incompressible flows is presented. This method is based on the artificial compressibility formulation of the incompressible Navier–Stokes equations. Fourth‐ or sixth‐order accurate discretizations of the metric terms and the convective fluxes are obtained using compact, centred schemes. The viscous terms are also discretized using fourth‐order accurate, centred finite differences. Implicit time marching is performed for both steady‐state and time‐accurate numerical solutions. High‐order, spectral‐type, low‐pass, compact filters are used to regularize the numerical solution and remove spurious modes arising from unresolved scales, non‐linearities, and inaccuracies in the application of boundary conditions. The accuracy and efficiency of the proposed method is demonstrated for test problems. Copyright © 2004 John Wiley & Sons, Ltd.     

Modelling of a single drop impact onto liquid film using particle method

The process of single liquid drop impact on thin liquid surface is numerically simulated with moving particle semi‐implicit method. The mathematical model involves gravity, viscosity and surface tension. The model is validated by the simulation of the experimental cases. It is found that the dynamic processes after impact are sensitive to the liquid pool depth and the initial drop velocity. In the cases that the initial drop velocity is low, the drop will be merged with the liquid pool and no big splash is seen. If the initial drop velocity is high enough, the dynamic process depends on the liquid depth. If the liquid film is very thin, a bowl‐shaped thin crown is formed immediately after the impact. The total crown subsequently expands outward and breaks into many tiny droplets. When the thickness of the liquid film increases, the direction of the liquid crown becomes normal to the surface and the crown propagates outward. It is also found that the radius of the crown is described by a square function of time: r_C = [c(t ? t₀)]^0.5. When the liquid film is thick enough, a crown and a deep cavity inside it are formed shortly after the impact. The bottom of the cavity is initially oblate and then the base grows downward to form a sharp corner and subsequently the corner moves downward. Copyright © 2004 John Wiley & Sons, Ltd.     

亚像元动态成像技术中系统调制传递函数的数值分析

亚像元动态成像技术是目前实现遥感器小型化非常有效的新方法,因而研究亚像元动态成像系统的调制传递函数MTF显得非常必要和重要.介绍了亚像元动态成像的基本原理及成像过程,指出了光程差对亚像元动态成像系统MTF的影响.对亚像元动态成像系统的MTF进行了数值分析,并指出了亚像元动态成像系统的成像质量及空间分辨率与一般成像系统相比较的优点.     

The long‐time behaviour of the thermoconvective flow in a porous medium

For the Boussinesq approximation of the equations of coupled heat and fluid flow in a porous medium we show that the corresponding system of partial differential equations possesses a global attractor. We give lower and upper bounds of the Hausdorff dimension of the attractor depending on a physical parameter of the system, namely the Rayleigh number of the flow. Numerical experiments confirm the theoretical findings and raise new questions on the structure of the solutions of the system. Copyright © 2004 John Wiley & Sons, Ltd.     

晶体微观结构的数值计算

晶体微观结构是晶体材料在特定物理条件下其多个能量极小平衔态在空间形成的某种微尺度的规则分布．几何非线性的连续介质力学理论可以用能量极小化原理来解释晶体微观结构的形成，并用Young测度来刻画平衡态各变体在空间的概率分布．定性的理解与定量地分析和计算晶体材料的微观结构对于发展和改进高级晶体功能材料，如形状记忆合金、铁电体、磁至伸缩材料等，有重要的意义．本文回顾了近年来晶体微观结构数值计算方面的最新进展．介绍了计算晶体微观结构的几种数值方法及有关的数值分析结果。     

Continuation of travelling‐wave solutions of the Navier–Stokes equations

An efficient way of obtaining travelling waves in a periodic fluid system is described and tested. We search for steady states in a reference frame travelling at the wave phase velocity using a first‐order pseudospectral semi‐implicit time scheme adapted to carry out the Newton's iterations. The method is compared to a standard Newton–Raphson solver and is shown to be highly efficient in performing this task, even when high‐resolution grids are used. This method is well suited to three‐dimensional calculations in cylindrical or spherical geometries. Copyright © 2006 John Wiley & Sons, Ltd.     

叶栅全三维粘性反问题的数值解

本文发展了一种解叶栅全三维粘性反问题的新的数值方法.基于非正交曲线坐标与相应的非正交速度分量下完全守恒型的Navier－Stokes方程,全三维反问题规定叶片表面的无量纲压力分布反求叶型。计算中叶片表面的边界条件采用一种特殊的方式来处理，即一方面强加给定的压力分布条件,另方面叶面的几何位置在迭代过程中又是可移动的，其移动速度将与Navier—Stokes方程在当地的解联系起来，从而形成一种解定常问题的新的不定常过程.试算证明了本文方法的可行性。     

On parabolic equations with a small parameter

A singularly perturbed parabolic equation with a nonlinear right-hand side of a special form is examined. A numerical analytical study of such equations is performed.     

Quantitative Comparison of REAPDOR and TRAPDOR Experiments by Numerical Simulations and Determination of H–Al Distances in Zeolites

Quantitative H–Al distances in acid sites of two zeolites with MFI and IFR framework topology were obtained by numerical simulation of ¹H{²⁷Al} rotational echo adiabatic passage double resonance (REAPDOR) experiments. A ²⁷Al offset-dependent data set yields for each resolved ¹H NMR line a corresponding nuclear electric quadrupole coupling constant of the neighboring ²⁷Al site. This information is used for analyzing a second data set for on-resonance irradiation, where the dipolar evolution time (number of rotor cycles) was varied, to yield the ¹H–²⁷Al dipolar coupling constant. Numerical simulations indicate that the REAPDOR method does not depend significantly on the polar angles, defining the orientation of the electric field gradient tensor of ²⁷Al with respect to the Al–H dipolar vector. In contrast, the transfer of populations in double resonance sequence is sensitive to these angles, and it can be thus used to measure them.