By the means of molecular dynamics simulation,self-diffusion coefficient for simple fluid has been simulated using Green-Kubo relation(VACF: velocity autocorrelation function) and Einstein relation(MSD: mean square displacement).

• 利用分子动力学方法模拟了简单流体的自扩散系数。 模拟分别采用Green-Kubo法(VACF:velocity autocorrelation function)和Einstein法(MSD:mean square displacement)。