论文标题
重新审视氩力场：一项分子动力学研究
Argon force field revisited: a molecular dynamic study
论文作者
论文摘要
我们通过缩放Lennard-Jones Energy（$ε$）和距离（$σ$）参数来报告五个氩力场的改善，以同时使用分子动力学再现液体蒸气相图和表面张力。原始力场仅重现除表面张力以外的其他特性的液体蒸气相图。结果表明，所有力场都以$ε$ - $σ$相位空间在附近地区收敛，这与原始值不同。这项研究给出了$ε$和$σ$的数值的间隔，重现了上面提到的两个属性。
We report the improvement of five argon force fields by scaling Lennard-Jones energy ($ε$) and distance ($σ$) parameters to reproduce liquid-vapor phase diagram and surface tension simultaneously, with molecular dynamics. Original force fields reproduce only liquid-vapor phase diagram among other properties except surface tension. Results showed that all force fields converge in a nearby region in the $ε$-$σ$ phase space, which is different from the original values. This study gives the intervals where the numerical values of $ε$ and $σ$ reproduce both properties mentioned above.
