标题： 冰表面准液层的结构与动力学的分子模拟研究 显示英文标题

标题： Structure and Dynamics of the Quasi-Liquid Layer at the Surface of Ice from Molecular Simulations

摘要： 我们通过使用热力学一致的水模型进行分子动力学模拟，表征了冰表面准液层（QLL）的结构和动力学特性。 我们的模拟显示，对于三种低指数冰表面，只有最外层分子表现出短程和中程无序，并且是扩散的。 正常扩散的起始温度远高于过冷水的玻璃化转变温度，尽管QLL的扩散性在相应温度下高于体相水的扩散性。 下层亚表面层施加了一个有序模板，这在任何温度下都会在冰/水界面产生规则的图案，并且是QLL与体相水之间主要差异的原因，特别是关于氢键网络的动力学和中程结构。 我们的工作强调了对QLL进行整体方法表征的必要性，因为单一的实验技术可能只能探测一个特定特征，而可能忽略这个迷人系统复杂性的部分。 显示英文摘要

摘要： We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index ice surfaces only the outermost molecular layer presents short-range and mid-range disorder and is diffusive. The onset temperature for normal diffusion is much higher than the glass temperature of supercooled water, although the diffusivity of the QLL is higher than that of bulk water at the corresponding temperature. The underlying subsurface layers impose an ordered template, which produces a regular patterning of the ice/water interface at any temperature, and is responsible for the major differences between QLL and bulk water, especially for what concern the dynamics and the mid-range structure of the hydrogen-bonded network. Our work highlights the need of a holistic approach to the characterization of QLL, as a single experimental technique may probe only one specific feature, missing part of the complexity of this fascinating system.