氩气热力学参数和输运系数的分子动力学模拟

运用一维分子动力学模拟的方法计算了由氩气分子组成系统的热力学参数和输运系数，并与相应的三维分子动力学模拟的结果及实验数据进行了比较，发现运用一维分子动力学模拟能够得到比较接近宏观真实系统的某些物理性质，并减少计算时间。该方法能够模拟计算分子数目更多的系统。因此，对所研究系统的某些物理性质来说，一维分子动力学模拟是一种有效的分子模拟方法。

Thermodynamic properties and transport coefficients of argon by molecular dynamics simulation

One dimensional simulation has been introduced to demonstrate the monoatomic molecular dynamics. Satisfactory agreement between the simulation results and theoretical prediction has been achieved. The deduced dynamic parameters and transportation properties of argon fluid from one dimensional simulation results are compared with prediction of the direct three dimensional simulation and the existing experimental data. It is proven that the one dimensional simulation can be used to illustrate macroscopic behavior of the system and quantitatively predict intrinsic properties of three dimensional physics objective when proper corresponding transformation relationships between one dimension to three dimension. Significant advantages of one dimensional simulation in reducing computer time and increasing molecules number show it can be an efficient method to deal with a molecular system sufficiently large in scale to analog to macroscale phenomena directly.