Length-scale crossover of the hydrophobic interaction in a coarse-grained water model.
Length-scale crossover of the hydrophobic interaction in a coarse-grained water model.
复制标题
粗粒水模型中疏水相互作用的长度尺度交叉。
DOI：
10.1103/physreve.88.052313
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发表时间：
2013
期刊：
影响因子：
--
通讯作者：
M. Shell
中科院分区：
文献类型：
--
作者：
Aviel Chaimovich;M. Shell
很难在分子模拟中通常研究的小分子之间的疏水相互作用（弱的振荡力）和实验中发现的大的宏观表面之间的疏水相互作用（强的单调力）之间建立明确的联系。在这里，我们表明，这两种类型的相互作用可以出现一个简单的，核心软化水模型，捕捉水的独特的成对结构。在疏水水化，我们发现，疏水相互作用表现出长度尺度的依赖性，表现出不同的驱动力在分子和宏观制度。此外，这个简单的模型捕捉这两个政权的能力表明，疏水力的几个特点可以理解仅仅通过水的对相关性。
It has been difficult to establish a clear connection between the hydrophobic interaction among small molecules typically studied in molecular simulations (a weak, oscillatory force) and that found between large, macroscopic surfaces in experiments (a strong, monotonic force). Here, we show that both types of interaction can emerge with a simple, core-softened water model that captures water's unique pairwise structure. As in hydrophobic hydration, we find that the hydrophobic interaction manifests a length-scale dependence, exhibiting distinct driving forces in the molecular and macroscopic regimes. Moreover, the ability of this simple model to capture both regimes suggests that several features of the hydrophobic force can be understood merely through water's pair correlations.