Length-scale crossover of the hydrophobic interaction in a coarse-grained water model

被引:22
作者
Chaimovich, Aviel [1 ]
Shell, M. Scott [1 ]
机构
[1] Univ Calif Santa Barbara, Dept Chem Engn, Santa Barbara, CA 93106 USA
来源
PHYSICAL REVIEW E | 2013年 / 88卷 / 05期
基金
美国国家科学基金会;
关键词
MEAN FORCE; TEMPERATURE-DEPENDENCE; ENTROPY CONVERGENCE; PAIR POTENTIALS; SOLVENT MODEL; LIQUID WATER; FREE-ENERGY; HYDRATION; SOLUTES; SIMULATION;
D O I
10.1103/PhysRevE.88.052313
中图分类号
O35 [流体力学]; O53 [等离子体物理学];
学科分类号
070204 ; 080103 ; 080704 ;
摘要
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.
引用
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页数:11
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