Dewetting-induced collapse of hydrophobic particles
Dewetting-induced collapse of hydrophobic particles
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DOI：
10.1073/pnas.1934837100
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发表时间：
2003-10-14
影响因子：
11.1
通讯作者：
Berne, BJ
中科院分区：
文献类型：
--
作者：
Huang, X;Margulis, CJ;Berne, BJ
用分子动力学方法研究了在显水中，单个疏水的纳米扁平平板周围和两个疏水的扁平平板之间的水分消耗(干燥)与它们之间的距离、它们的大小以及平板与水分子之间的引力强度之间的函数关系。基于杨氏定律的一个简单的宏观热力学模型成功地预测了堆积板之间的干燥，并解释了这种干燥的自由能障碍。然而，由于单个平板周围的干燥不是宏观的，需要一个分子理论来描述它。这些数据与两个平板疏水塌陷的速率决定步骤是一致的，这是一个大规模的干燥波动，其特征是自由能垒随着颗粒尺寸的增大而增长。
A molecular dynamics study of the depletion of water (drying) around a single and between two hydrophobic nanoscale oblate plates in explicit water as a function of the distance of separation between them, their size, and the strength of the attraction between the plates and the water molecules is presented. A simple macroscopic thermodynamic model based on Young's law successfully predicts drying between the stacked plates and accounts for the free-energy barriers to this drying. However, because drying around a single plate is not macroscopic, a molecular theory is required to describe it. The data are consistent with the rate-determining step in the hydrophobic collapse of the two plates being a large-scale drying fluctuation, characterized by a free-energy barrier that grows with particle size.