中文摘要：

本文首先通过采用Green-Kubo自相关函数和平衡法对简单流体Ar的扩散系数、黏度以及导热系数等输运参数进行了分子动力学模拟,发现利用平衡分子动力学模拟方法求解流体输运特性时在一定时长后会出现波动很大的现象,进而对这一现象进行了深入的探讨,发现这是利用分子动力学模拟方法对自相关函数积分求解流体输运热物性时本身就存在的问题。通过研究发现单位时长引入的误差、不同时长统计步数、系统模拟步数、不同系综的采用以及Green-Kubo方程本身都会对最终的结果产生影响;其中影响最大的是单位时长引入的误差。最后还给出了在不同系综和统计步数下黏度和导热系数的模拟值,与实验值吻合较好。

英文摘要：

Green-Kubo autocorrelation function and equilibrium molecular dynamics simulation （EMD） methods were used to simulate Ar fluid diffusion,viscosity and thermal conductivity.The results showed fluctuations occur after a certain period during simulation,which dues to the system. The study also shows the results are affected by differences caused by unit time period,step numbers of different time periods and different simulation systems,different ensembles and Green-Kubo Equation itself.Moreover,differences caused by unit time period affect the result most.The research also shows the simulation results of viscosity and thermal conductivity in different ensembles and statistical step numbers,which corresponds well with the experimental results.