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Molecular dynamics simulations of the contact angle between water droplets and graphite surfaces

机译:分子动力学模拟水之间的接触角   液滴和石墨表面

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摘要

Wetting is a widespread phenomenon, most prominent in a number of cases, bothin nature and technology. Droplets of pure water with initial radius rangingfrom 20 to 80 [\AA] spreading on graphitic surfaces are studied by moleculardynamics simulations. The equilibrium contact angle is determined and thetransition to the macroscopic limit is discussed using Young equation in itsmodified form. While the largest droplets are almost perfectly spherical, theprofiles of the smallest ones are no more properly described by a circle. Forthe sake of accuracy, we employ a more general fitting procedure based on localaverages. Furthermore, our results reveal that there is a possible transitionto the macroscopic limit. The modified Young equation is particularly precisefor characteristic lengths (radii and contact-line curvatures) around 40 [\AA].
机译:润湿是一种普遍现象,在自然和技术方面,在许多情况下最为突出。通过分子动力学模拟研究了初始半径为20到80 [\ AA]的纯净水在石墨表面上散布的液滴。确定了平衡接触角,并使用其修正形式的杨氏方程讨论了向宏观极限的转变。虽然最大的液滴几乎是完美的球形,但是最小的液滴的轮廓不再用圆圈来恰当地描述。为了准确起见,我们基于局部平均值采用了更通用的拟合过程。此外,我们的结果表明,有可能过渡到宏观极限。对于约40 [\ AA]的特征长度(半径和接触线曲率),修改后的Young方程特别精确。

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