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.     

Methods for implementing the stream boundary condition in DSMC computations

In the direct simulation Monte‐Carlo (DSMC) method for simulating rarefied gas flows, the velocities of simulator particles that cross a simulation boundary and enter the simulation space are typically generated using the acceptance–rejection procedure that samples the velocities from a truncated theoretical velocity distribution that excludes low and high velocities. This paper analyses an alternative technique, where the velocities of entering particles are obtained by extending the simulation procedures to a region adjacent to the simulation space, and considering the movement of particles generated within that region during the simulation time step. The alternative method may be considered as a form of acceptance–rejection procedure, and permits the generation of all possible velocities, although the population of high velocities is depleted with respect to the theoretical distribution. Nevertheless, this is an improvement over the standard acceptance–rejection method. Previous implementations of the alternative method gave a number flux lower than the theoretical number required. Two methods for obtaining the correct number flux are presented. For upstream boundaries in high‐speed flows, the alternative method is more computationally efficient than the acceptance–rejection method. However, for downstream boundaries, the alternative method is extremely inefficient. The alternative method, with the correct theoretical number flux, should therefore be used in DSMC computations in favour of the acceptance–rejection method for upstream boundaries in high‐speed flows. Copyright © 2003 John Wiley & Sons, Ltd.     

LES of turbulent heat transfer: proper convection numerical schemes for temperature transport

Large eddy simulations of two basic configurations (decay of isotropic turbulence, and the academic plane channel flow) with heat transfer have been performed comparing several convection numerical schemes, in order to discuss their ability to evaluate temperature fluctuations properly. Results are compared with the available incompressible heat transfer direct numerical simulation data. It is shown that the use of regularizing schemes (such as high order upwind type schemes) for the temperature transport equation in combination with centered schemes for momentum transport equation gives better results than the use of centred schemes for both equations. Copyright © 2004 John Wiley & Sons, Ltd.     

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.     

30J能量驱动类镍银X光激光的理论研究

 在1.2×10¹³W·cm^－2低功率密度下，对基频激光预主短脉冲驱动类镍银X光激光机理进行了数值模拟和理论分析。证实了在靶长23 mm范围内X光激光都能获得有效放大，取得了和实验相符合的结果。考虑了单柱面镜线聚焦沿靶长度方向功率密度的非均匀性对X光激光放大的影响，采用弯曲靶能有效克服折射以及单柱面镜线聚焦功率密度非均匀带来的不利影响。理论模拟给出的类镍银X光激光的出光下限泵浦功率密度也与实验符合得很好。理论模拟还表明，采用1%左右的预脉冲强度并对预主脉冲时间间隔进行优化，X光激光的输出能量和能量转换效率将获得大幅度提高。     

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.     

晶格失配对异质外延超薄膜生长中成核特性的影响

利用动力学蒙特卡罗方法模拟了异质外延超薄膜生长中的成核过程.研究了薄膜与衬底的晶格失配对超薄膜生长中成核密度、平均核尺寸、标度关系及生长模式的影响.结果发现产生压（张）应变的晶格负（正）失配使生长过程更早（迟）从成核区进入过渡区，失配越大，这一效应越明显.在相同的沉积条件下，负失配导致超薄膜形成较低的成核密度与较大的平均核尺寸，而正失配则相反.成核密度满足标度关系Ns≈(F/D)χ，随着失配度从-0.04增加到0.02，标度系数χ从0.37逐渐减小到0.33，对应超薄膜生长过程从包含二聚体扩散模式转变到无 关键词： 薄膜生长 成核 晶格失配 蒙特卡罗模拟     

Cl/HN3/I2全气相化学激光体系的化学动力学模拟计算

 对Cl/HN₃/I₂产生NCl(a)/I激光的过程进行了化学动力学计算，主要考察了Cl,HN₃和I₂的初始粒子数密度及其配比对小信号增益系数的影响。结果发现,当温度为400K, 初始Cl粒子数密度为1×10¹⁵，1×10¹⁶和1×10¹⁷cm^-3时,小信号增益系数分别达到1.6×10^-4,1.1×10^-3和1.1×10^-2cm^-1，获得最佳小信号增益系数的HN₃和I₂的初始粒子数密度分别为初始Cl粒子数密度的1～2倍和2%～4%。同时，对Cl，HN₃和I₂配比对小信号增益系数和增益持续时间的影响进行了讨论。     

19.6nm波长类氖锗X光激光光源理论模拟

 波长19.6nm的类氖锗X光激光适合作为诊断激光等离子体界面不稳定性的光源。用经过实验检验的系列程序对预-主短脉冲驱动类氖锗进行了系统的优化设计和理论分析。采用2%~3%的预脉冲强度，6~8ns的预-主脉冲时间间隔，在4×10¹³W/cm²功率密度驱动下, 波长19.6nm增益区的宽度可以超过60μm，增益区的维持时间可以达到90ps。对于16mm长的平板靶，增益系数可达11.8/cm；弯曲靶增益系数可达13.3/cm；单靶小增益长度积可达21.3，单靶就可以获得饱和增益。采用双靶对接，其小讯号增益可达38.4，可以获得深度饱和增益，能满足应用演示所需的X光激光光源。