论文标题
疏水溶质附近水的密度耗竭和增强的水波动：识别基础物理
Density depletion and enhanced fluctuations in water near hydrophobic solutes: identifying the underlying physics
论文作者
论文摘要
我们研究了在扩展疏水溶质附近的水中发生的密度耗竭和增强密度波动的起源。我们认为，这两种现象都是临界干燥表面过渡的残余物，在宏观平面极限（即液体蒸气共存）处发生。作为溶质半径$ r_s \ to \ infty $。 Focusing on the density profile $ρ(r)$ and a sensitive spatial measure of fluctuations, the local compressibility profile $χ(r)$, we develop a scaling theory which expresses the extent of the density depletion and enhancement in compressibility in terms of $R_s$, the strength of solute-water attraction $\varepsilon_s$, and the deviation from liquid-vapor coexistence $Δμ$。测试针对经典密度功能理论的结果的预测，以对流行水模型的简单溶剂和宏伟的蒙特卡洛模拟进行测试，我们发现该理论为理解水在疏水物中的行为提供了坚定的物理基础。
We investigate the origin of the density depletion and enhanced density fluctuations that occur in water in the vicinity of an extended hydrophobic solute. We argue that both phenomena are remnants of the critical drying surface phase transition that occurs at liquid-vapor coexistence in the macroscopic planar limit, ie. as the solute radius $R_s\to\infty$. Focusing on the density profile $ρ(r)$ and a sensitive spatial measure of fluctuations, the local compressibility profile $χ(r)$, we develop a scaling theory which expresses the extent of the density depletion and enhancement in compressibility in terms of $R_s$, the strength of solute-water attraction $\varepsilon_s$, and the deviation from liquid-vapor coexistence $δμ$. Testing the predictions against results of classical density functional theory for a simple solvent and Grand Canonical Monte Carlo simulations of a popular water model, we find that the theory provides a firm physical basis for understanding how water behaves at a hydrophobe.
