Monte Carlo统计力学的一种新型边界条件-随机边界条件

计算物理 ›› 1992, Vol. 9 ›› Issue (2): 197-202.

Monte Carlo统计力学的一种新型边界条件-随机边界条件

张红东, 陆建明, 杨玉良

复旦大学材料科学所, 上海 200433

收稿日期:1991-08-28 出版日期:1992-06-25 发布日期:1992-06-25
基金资助:
国家自然科学基金

STOCHASTIC BOUNDARY CONDITIONS OF MONTE CARLO STATISTICAL PHYSICS

Hongdong Zhang, Jianming Lu, Yuliang Yang

Institute of Material Science, Fudan University, Shanghai 200433

Received:1991-08-28 Online:1992-06-25 Published:1992-06-25

摘要/Abstract

摘要： 本文提出了一种Monte Carlo统计力学模拟的新的边界条件-随机边界条件。这种新的边界条件比通常采用的周期边界条件趋向热力学极限的速度要快得多。将随机边界条件运用于Lebwohl-Lasher向列型液晶模型的模拟结果表明,该模型表现出从Nematic到Isotropic的弱一级转变行为。与周期边界条件的比较表明,若要在较小的Monte Carlo模拟体系情况下获得较准确的关于体系的性质,则可采用本文所提出的随机边界条件。

关键词: 随机边界条件, Monte Carlo统计力学, 相转变, Lebwohl-Lasher模型

Abstract: A New type of Boundary condition for the Monte Carlo statical physics, stochastic boundary condition (SBC), has been proposed in this paper. The SBC is tested on the Lebwohl-Lasher model nematogens with 4×4×4 to 16×16×16 particles. Results for the transition temperature from nematic to isotropic and the order parameters are in good agree with those obtained from the simulation of much larger systems. Comparison with the results obtained from the conventional periodic boundary condition (PBC) shows that the SBC approaches the thermodynamic limit (N→∞) much faster than PBC. Terefore, high accuracy is achievable by using SBC with relatively small number of particles. The new boundary condition is fairly general and should be applicable in a variety of simulations.

Key words: stochastic boundary condition, Monte Carlo statistical physics, phase transition, lebwohl-lasher moder

张红东, 陆建明, 杨玉良. Monte Carlo统计力学的一种新型边界条件-随机边界条件[J]. 计算物理, 1992, 9(2): 197-202.

Hongdong Zhang, Jianming Lu, Yuliang Yang. STOCHASTIC BOUNDARY CONDITIONS OF MONTE CARLO STATISTICAL PHYSICS[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 1992, 9(2): 197-202.