二维三角格子上高分子动态 Monte Carlo模拟的协同运动算法

在动态Monte Carlo模拟的协同运动算法中,几个相邻的链节可以同时运动,这可以理解为高分子链中张力的作用引起的协同运动。将这一算法用于二维三角格子模型上RW链和SAW链的模拟。结果表明RW链的动力学行为符合Rouse理论,说明说明该算法可以用于高分子动力学研究,其优点是不需要使用键长涨落模型。     

A molecular dynamics simulation study of peptide deformylase from Leptospira interrogans complex：Exploring the closing mechanism of the substrate pocket

To explore the closing mechanism of the substrate pocket,we perform a 16,000 ps molecular dynamics simulation separately on the ligand-free and actinonin-bound peptide deformylase from Leptospira interrogans.Our results show that the CD-loop, hydrophilic inhibitor and hydrophobic cluster are necessary for the formation of semi-open conformation,and Tyr71 plays an important role in mediating the movements of CD-loop.The average MD structure of the actinonin-bound LiPDF complex approaches to the crystal structure.These are consistent with experiment very well.     

1+1/2对转涡轮叶排轴向间距对性能影响的研究

木文对1+1/2对转涡轮中轴向间距影响进行了初步研究。对不同轴向间距叶栅流场进行了大量时间精确模拟。研究表明,1+1/2对转涡轮高低压转叶间轴向间距成为追求高效率的制约因素,轴向间距为高压转叶喉部宽度是关键点。因此有关小轴向间距下强激波/叶排干扰的研究应该加强。     

Three-dimensional Monte Carlo simulation of bulk fin field effect transistor

In this paper,we investigate the performance of the bulk fin field effect transistor(FinFET) through a threedimensional(3D) full band Monte Carlo simulator with quantum correction.Several scattering mechanisms,such as the acoustic and optical phonon scattering,the ionized impurity scattering,the impact ionization scattering and the surface roughness scattering are considered in our simulator.The effects of the substrate bias and the surface roughness scattering near the Si/SiO2 interface on the performance of bulk FinFET are mainly discussed in our work.Our results show that the on-current of bulk FinFET is sensitive to the surface roughness and that we can reduce the substrate leakage current by modulating the substrate bias voltage.     

多光束在分形粗糙表面散射的仿真

采用矩量法(MOM),分析了多光束在分形粗糙导体表面的散射分布.对在不同入射角、光束宽度控制因子、光束照射区宽度、表面均方根高度和表面分维数情况下的散射进行了数值仿真.仿真结果表明了各参量的变化对散射分布的影响.根据仿真计算结果给出了最佳的散射测量区域,为减少多光束测量的误差提供了一定的参考.     

现代数字物理教学连载②——关于电流磁场的数字教学研究

以电磁场的教学为例,介绍了数字物理教学的重要作用,并借助现代数字技术,解决了长期以来基础物理教学未能处理好的环形电流及螺线管磁场和交变电磁场的问题,丰富了电磁学的教学内容,提高了学生处理实际问题的能力．     

Rod-pinch 二极管理论及数值模拟

 介绍了Rod-pinch二极管的基本结构和工作原理，采用Laminar模型分析了Rod-pinch二极管中的粒子运动过程及其阻抗特性。考虑背景空间离子电荷的影响，用1维Laminar方程分析Rod-pinch二极管中电子的自箍缩过程，并且利用Magic程序对其中的粒子运动进行数值模拟，求解二极管中的电压和电流，最终得出二极管的阻抗特性，在较低电压下，负极性RPD的性能明显不如正极性RPD。根据临界电流经验公式，初步验证Laminar理论模型的可行性。     

Honest Importance Sampling With Multiple Markov Chains

Importance sampling is a classical Monte Carlo technique in which a random sample from one probability density, π₁, is used to estimate an expectation with respect to another, π. The importance sampling estimator is strongly consistent and, as long as two simple moment conditions are satisfied, it obeys a central limit theorem (CLT). Moreover, there is a simple consistent estimator for the asymptotic variance in the CLT, which makes for routine computation of standard errors. Importance sampling can also be used in the Markov chain Monte Carlo (MCMC) context. Indeed, if the random sample from π₁ is replaced by a Harris ergodic Markov chain with invariant density π₁, then the resulting estimator remains strongly consistent. There is a price to be paid, however, as the computation of standard errors becomes more complicated. First, the two simple moment conditions that guarantee a CLT in the iid case are not enough in the MCMC context. Second, even when a CLT does hold, the asymptotic variance has a complex form and is difficult to estimate consistently. In this article, we explain how to use regenerative simulation to overcome these problems. Actually, we consider a more general setup, where we assume that Markov chain samples from several probability densities, π₁, …, π_k, are available. We construct multiple-chain importance sampling estimators for which we obtain a CLT based on regeneration. We show that if the Markov chains converge to their respective target distributions at a geometric rate, then under moment conditions similar to those required in the iid case, the MCMC-based importance sampling estimator obeys a CLT. Furthermore, because the CLT is based on a regenerative process, there is a simple consistent estimator of the asymptotic variance. We illustrate the method with two applications in Bayesian sensitivity analysis. The first concerns one-way random effect models under different priors. The second involves Bayesian variable selection in linear regression, and for this application, importance sampling based on multiple chains enables an empirical Bayes approach to variable selection.     

缝洞型介质流动模拟的多尺度分解法

缝洞型介质通常具有非均质性强、结构多尺度的特征.传统数值方法在解决此类多尺度流动问题时,难以兼顾计算精度与计算效率,无法实际应用.对此,本文提出了多孔介质流体流动的多尺度分解法,并应用于缝洞介质流动模拟,能够大幅减小计算的复杂度,同时,可以通过控制均化程度控制计算精度.该方法将求解空间分为若干个子空间的正交直和,从而获得一个近线性的计算复杂度;以分层计算的方式实现了快速计算,另外这种方法是一种无网格方法,具有较好的地层适应性.同时,采用离散缝洞模型简化缝洞结构,进一步提高了计算效率.详细阐述了基于多尺度分解法的多孔介质流体流动数值计算格式的建立,重点介绍了如何在不同的层次上计算基函数.数值结果表明,本文提出的计算方法不仅能够准确捕捉多孔介质中的精细流动特征,而且具有很高的计算效率,是一种有效的流动模拟方法.     

变论域模糊控制器单元机组SCR烟气脱硝控制研究

SCR烟气脱硝系统的脱硝率由喷氨量来控制,而喷氨流量控制系统控制喷氨量,因此,优化喷氨流量控制系统能有效提高脱硝率。设计了一种基于变论域的模糊控制器来实现喷氨量的优化控制,并采用 MATLAB 仿真软件对此控制方案进行仿真,并与传统的控制方案的结果进行对比分析。结果表明,基于变论域的模糊控制喷氨流量系统相对于传统的PID控制,其超调小,且鲁棒性较强,有效地提高了控制品质。