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Reducing uncertainty in simulation estimates of the surface tension through a two-scale finite-size analysis: thicker is better

机译：通过两尺度有限尺寸分析来减少表面张力的模拟估算中的不确定性：越厚越好

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Recent simulation studies of the surface tension γ , and other properties of thin free-standing films, have revealed unexpected finite size effects in which the variance of the properties vary monotonically with the in-plane width of the films, complicating the extrapolation of estimates of film properties to the thermodynamic limit. We carried out molecular dynamics simulations to determine the origin of this phenomenon, and to address the practical problem of developing a more reliable methodology for estimating γ in the thermodynamic limit. We find that there are two distinct finite size effects that must be addressed in a finite size analysis of γ in thin films. The first finite size scale is the in-plane width of the films and the second scale is the simulation cell size in the transverse direction. Increasing the first scale enhances fluctuations in γ , measured by the standard deviation of their distribution, while increasing the second reduces γ fluctuations due to a corresponding increased ‘freedom’ of the film to fluctuate out of plane. We find that using progressively large simulation cells in the transverse direction, while keeping the film width fixed to an extent in which the full bulk liquid zone is developed, allows us to obtain a smooth extrapolation to the thermodynamic limit, enabling a reduction of the γ uncertainty to a magnitude on the order of 1% for systems having a reasonably large size, i.e. , O (1 μm).
机译：最近对表面张力γ的仿真研究以及薄的自支撑薄膜的其他性能发现了意想不到的有限尺寸效应，其中性能的差异随薄膜的面内宽度单调变化，从而使估算的外推变得复杂膜性能达到热力学极限。我们进行了分子动力学模拟，以确定这种现象的根源，并解决了开发一个更可靠的方法来估算热力学极限中γ的实际问题。我们发现在薄膜中γ的有限尺寸分析中必须解决两个明显的有限尺寸效应。第一个有限尺寸标度是膜的平面内宽度，第二个比例标度是在横向方向上的模拟像元尺寸。按比例尺的标准偏差来衡量，增加第一个比例尺会增加γ的波动，而增加第二个比例尺则会减小γ的波动，这是由于膜的“自由度”相应增加而引起的。我们发现，在横向方向上使用逐渐增大的模拟单元，同时将膜宽度固定在一定程度，以使整个本体液体区域得以发展，这使我们能够获得对热力学极限的平滑外推，从而减小γ对于具有相当大的尺寸（即O（1μm））的系统，不确定性达到1％的数量级。

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