Green-Kubo公式在不同维数模拟系统中的比较分析  

The Comparison Between 2-D and 3-D Fluid Models in Molecular Dynamics Simulations

作　　者：夏冬昱[1] 王美芬[1] 胡建军[1] 

机构地区：[1]燕山大学建筑工程与力学学院,秦皇岛066004

出　　处：《武汉理工大学学报》2012年第10期35-39,共5页Journal of Wuhan University of Technology

基　　金：河北省自然科学基金(E2011203094);秦皇岛市科学技术研究与发展计划(201001A027;201101AI63)

摘　　要：在平衡态分子动力学模拟的基础上,利用Green-Kubo公式分别计算周期性边界条件下二维及三维系统的液态氩流体的输运系数,归纳出三维模型压强结果与计算空间尺度之间的变化规律;在对零剪切粘度模拟结果的比较分析的基础上,探究出不同维数模型系统对剪切粘度模拟结果的影响,总结出了二维模型替代三维模型进行剪切粘度的计算方案;通过对两种模型的模拟计算,得出某一单一模型不可简单替代三维模型进行输运系数计算的结论。Basing on equilibrium molecular dynamics simulation,the Green-Kubo formulas are used to calculate the transport coefficients of the 2-D and 3-D fluid models of liquid Argon under periodic boundary conditions,the variation between the pressure results and calculation spatial scales is summarized for three-dimensional model.By comparative analysis,the influence of different dimensional systems on zero viscous coefficient results is pointed out,scheme for the 2-D model to replace the 3-D model with shear viscosity calculation is summed up.With the simulation of the two kind models,it is concluded that a single model can not be a simple substitute to three-dimensional model for the calculation of transport coefficients.

关 键 词：平衡态分子动力学 二维、三维流体模型 周期性边界条件 压强计算 剪切粘度 

分 类 号：O31[理学—一般力学与力学基础]