Gibbs Ensemble Monte-Carlo方法及其应用

介绍一种新的且非常实用的Ｇｉｂｂｓ Ｅｎｓｅｍｂｌｅ Ｍｏｎｔｅ－Ｃａｒｌｏ模拟技术。并给出模拟甲烷和氟甲烷混合物的液体－液体相图以及Ｌｅｎｎａｒｄ－Ｊｏｎｅｓ混合物相图。将模拟的相图与实验得出的相图进行了对比。     

Kr对HF(X1Σ+)基频和泛频的影响

运用Monte-Carlo轨迹法研究了Kr(1Sg)+HF(X1Σ+;ν=1,2,3;J=4)→Kr(1Sg)+HF(X1Σ+,ν',J')的碰撞过程,从而分析Kr原子对HF基频和泛频的影响。研究表明：在初始相对平动能Et≤251.0kJ/mol时,Kr原子能够减少产生基频的粒子数反转,增加产生泛频特别是ν'=2能级的粒子数反转,并且,Kr原子有较强的弛豫高转动态（J'≥4）的能力,因此,Kr原子对HF泛频激光在提高光强和增强大气传输能力方面均有 较大的改善。     

电子束辐照效应的数值模拟

论述了电子束辐照材料时的能量沉积Monte-Carlo计算,在此基础上,与弹塑性流体力学方程组相结合,给出电子束激发的热一力学效应的数值模拟方法.对一系列电子束打铝靶实验进行了实际计算,得到与实验比较一致的结果.     

Suppression of superconductivity in high-T c cuprates due to nonmagnetic impurities: Implications for the order parameter symmetry

We show explicitly that the broad histogram single-spin-flip random walk dynamics does not give correct microcanonical average even in one dimension. The dynamics violates the detailed balance condition by an amount proportional to the inverse system size. As a result, in distribution different configurations with the same energy can have different probabilities. We propose a modified dynamics which ensures detailed balance and the histogram obtained from this dynamics is exactly flat. The broad histogram equation relating the average number of potential moves to density of states is generally valid. Received 2 October 1998 and Received in final form 13 October 1998     

Model of population evolution with and without eugenics

We propose, and solve via Monte-Carlo simulation, a model describing evolution of population subject to harmful mutations. The habitat changes periodically. The evolution of two, initially identical, populations is compared. One without any external ingerence and the second in which we eliminate all individuals which are ill-fitted to the changed environment (eugenics). We show that although in the short run the individuals in the latter are better adapted and live longer, after some more changes of the environment, the populations with eugenics become extinct, while the others live on. Received 8 April 1999     

一个求总极值的实现算法及其收敛性

1978年,郑权等首先提出了一种用积分─水平集求总极值的方法及用Monte－Carlo随机投点实现的实现其法,其实现算法是否收敛未解决的问题．本文提出一种用数论方法实现的实现算法,并证明了该实现其法是收敛的．初步的数值结果表明,该实现其法是较有效的．     

A non-primitive model for the electrode electrolyte interface based on the Percus–Yevick theory. Analysis of the different molecular sizes, ion valences and electrolyte concentrations

The electrode electrolyte interface is modelled by a mixture of charged and dipolar hard spheres against a planar, charged hard wall. A mean field theory is used to describe the coulombic interactions while steric effects are given by the Percus–Yevick theory. The underlying Percus–Yevick theory for three uncharged species against a planar wall is derived by using the standard method developed by Henderson et al. (D. Henderson, F.F. Abraham, J.A. Barker, Mol. Phys., 31 (1976) 1291) and compared with Monte-Carlo simulations. Although the Percus–Yevick theory has shortcomings, the theory provides an estimate of how the high density of the solvent influences the structural and thermodynamic properties. Consideration of the solvent molecules introduces oscillations in the density distribution of the ions and solvent while the different molecular sizes and ion valences lead to an asymmetry in the differential capacitance.     

闪光照相系统的散射分布与降散射的数值模拟

 对法国试验客体（FTO）的3 m照相系统建模,利用Monte-Carlo方法模拟X光子输运过程,得到了系统的散射分布和系统器件对散射的贡献。结果表明：后保护锥是系统散射的主要来源,对于任意一点,后保护锥的散射占总散射的75%以上。FTO的散射主要是FTO外层材料和边缘的散射,这部分散射占客体总散射的90%以上。利用坡度准直器对系统散射严重的区域进行的降散射,表明坡度准直器是一个很好的降散射器件,能有效提高图像质量。     

蒙特卡罗模拟重建组织的自体荧光光谱

分别以一个双层的正常胃肠壁模型(包括正常粘膜层和粘膜下层)和一个双层的癌变胃肠壁模型(包括癌变粘膜层和粘膜下层)为研究对象，通过蒙特卡罗模拟计算出每层组织产生的荧光，从而重建出正常和癌变组织的自体荧光光谱，并和实验结果进行了比较。理论重建的光谱和实验测得的光谱在整体形状上的一致性表明，蒙特卡罗方法能够精确地模拟组织中荧光的产生和传输过程，明确解释癌变导致的组织生荧团信息的变化，从而确定组织是否发生病变。