氩力场的分子动力学研究
Argon force field revisited: a molecular dynamic study
摘要：
我们报告了五种氩力场的改进，通过缩放Lennard-Jones能量（$ε$）和距离（$σ$）参数，同时再现液-汽相图和表面张力，与分子动力学。除了表面张力外，原始力场只再现了液-汽相图。结果表明，在$ε$ - $σ$相空间中，所有力场都收敛在一个与初始值不同的附近区域。本研究给出了$ε$和$σ$数值再现上述两种性质的区间。
英文摘要：
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.
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