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Structure of Water at Charged Interfaces: A Molecular Dynamics Study

化学物理 分子动力学 电荷密度 水溶液 化学 表面电荷 离子键合 离子 分子 溶解 单层 计算化学 物理化学 物理 量子力学 有机化学 生物化学
作者
Shalaka Dewan,Vincenzo Carnevale,Arindam Bankura,Ali Eftekhari-Bafrooei,Giacomo Fiorin,Michael L. Klein,Eric Borguet
出处
期刊:Langmuir [American Chemical Society]
卷期号:30 (27): 8056-8065 被引量:133
标识
DOI:10.1021/la5011055
摘要

The properties of water molecules located close to an interface deviate significantly from those observed in the homogeneous bulk liquid. The length scale over which this structural perturbation persists (the so-called interfacial depth) is the object of extensive investigations. The situation is particularly complicated in the presence of surface charges that can induce long-range orientational ordering of water molecules, which in turn dictate diverse processes, such as mineral dissolution, heterogeneous catalysis, and membrane chemistry. To characterize the fundamental properties of interfacial water, we performed molecular dynamics (MD) simulations on alkali chloride solutions in the presence of two types of idealized charged surfaces: one with the charge density localized at discrete sites and the other with a homogeneously distributed charge density. We find that, in addition to a diffuse region where water orientation shows no layering, the interface region consists of a "compact layer" of solvent next to the surface that is not described in classical electric double layer theories. The depth of the diffuse solvent layer is sensitive to the type of charge distributions on the surface and the ionic strength. Simulations of the aqueous interface of a realistic model of negatively charged amorphous silica show that the water orientation and the distribution of ions strongly depend on the identity of the cations (Na(+) vs Cs(+)) and are not well represented by a simplistic homogeneous charge distribution model. While the compact layer shows different solvent net orientation and depth for Na(+) vs Cs(+), the depth (~1 nm) of the diffuse layer of oriented waters is independent of the identity of the cation screening the charge. The details of interfacial water orientation revealed here go beyond the traditionally used double and triple layer models and provide a microscopic picture of the aqueous/mineral interface that complements recent surface specific experimental studies.
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