Water under hydrophobic confinement: entropy and diffusion.

IF 3.1 2区 化学 Q3 CHEMISTRY, PHYSICAL
Lorenzo Agosta, Yong Wang, Kersti Hermansson, Mikhail Dzugutov
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引用次数: 0

Abstract

The properties of liquid water are known to change drastically in confined geometries. A most interesting and intriguing phenomenon is that the diffusion of water is found to be strongly enhanced by the proximity of a hydrophobic confining wall relative to the bulk diffusion. We report a molecular dynamics simulation using a classical water model investigating the water diffusion near a non-interacting smooth confining wall, which is assumed to imitate a hydrophobic surface, revealing a pronounced diffusion enhancement within several water layers adjacent to the wall. We present evidence that the observed diffusion enhancement can be accounted for, with a quantitative accuracy, using the universal scaling law for liquid diffusion that relates the diffusion rate to the excess entropy. These results show that the scaling law, which has so far only been used for the description of the diffusion in simple liquids, can successfully describe the diffusion in water. It is shown that the law can be used for the analysis of water dynamics under nanoscale hydrophobic confinement, which is currently a subject of intense research activity.

疏水约束下的水:熵和扩散。
众所周知,液态水的性质在受限的几何形状中会发生剧烈的变化。一个最有趣和有趣的现象是,人们发现相对于体扩散而言,疏水围壁的邻近会大大增强水的扩散。我们使用经典水模型进行了分子动力学模拟,研究了水在非相互作用的光滑围壁附近的扩散,该模型被假设为模拟疏水表面,揭示了在邻近壁的几个水层内明显的扩散增强。我们提出的证据表明,观察到的扩散增强可以用定量精度来解释,使用液体扩散的通用标度定律,该定律将扩散速率与过量熵联系起来。这些结果表明,迄今为止仅用于描述简单液体中的扩散的标度定律可以成功地描述水中的扩散。结果表明,该定律可用于分析纳米级疏水约束下的水动力学,这是目前研究的热点。
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来源期刊
Journal of Chemical Physics
Journal of Chemical Physics 物理-物理:原子、分子和化学物理
CiteScore
7.40
自引率
15.90%
发文量
1615
审稿时长
2 months
期刊介绍: The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.
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