A new Monte Carlo method for calculating surface tension
A new Monte Carlo method for calculating surface tension
复制标题
计算表面张力的新蒙特卡罗方法
DOI：
10.1063/1.432627
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发表时间：
1976
影响因子：
4.4
通讯作者：
G. M. Pound
中科院分区：
文献类型：
--
作者：
J. Miyazaki;J. A. Barker;G. M. Pound
介绍了一种新的计算液体表面张力的蒙特卡罗方法。该方法是基于创建一个表面所需的自由能的直接评估，不像早期的蒙特卡罗计算评估表面应力。它适用于6:12流体在接近氩气三相点的条件下。计算得到的表面张力在统计不确定度范围内与以前的蒙特卡罗估计一致，但本方法的统计不确定度要低得多。正如预期的那样，与氩的实验数据的一致性不是很好；对使用正确的对势，特别是包括三体相互作用的影响的估计表明，它们会导致很好的一致性。
A new Monte Carlo method for calculating the surface tension of a liquid is described. The method is based on a direct evaluation of the free energy required to create a surface, unlike earlier Monte Carlo calculations which evaluated the surface stress. It is applied to the 6:12 fluid in conditions close to the triple point for argon. The calculated surface tension agrees within statistical uncertainty with previous Monte Carlo estimates, but the statistical uncertainty of the present method is much lower. Agreement with experimental data for argon is not good, as should be expected; estimates of the effects of using a correct pair potential and particularly of including three‐body interactions indicate that they would lead to good agreement.