论文标题
氯化钠吸附对冰表面预言的影响
Effect of Sodium Chloride Adsorption on the Surface Premelting of Ice
论文作者
论文摘要
我们通过分子动力学模拟在存在两个低索引冰表面的准液层（QLL）的结构特性（QLL）（QLL）。我们发现，高表面密度的Na $^+/$ cl $^ - $配对将表面熔化行为从阶梯上改变到逐渐熔化。离子导致QLL的厚度和无序的总体增加，并导致气冰界面的低温粗糙过渡。 QLL的局部分子结构与液态水相似，基础和原发性棱柱表面之间的差异因Na $^+/$ cl $^ - $ pairs的存在而减弱。这些变化改变了海水冰表面的不同面和溶剂化环境的晶体生长速率，并可能影响光散射和环境化学反应。
We characterise the structural properties of the quasi-liquid layer (QLL) at two low-index ice surfaces in the presence of sodium chloride (Na$^+/$Cl$^-$) ions by molecular dynamics simulations. We find that the presence of a high surface density of Na$^+/$Cl$^-$ pairs changes the surface melting behaviour from step-wise to gradual melting. The ions lead to an overall increase of the thickness and the disorder of the QLL, and to a low-temperature roughening transition of the air-ice interface. The local molecular structure of the QLL is similar to that of liquid water, and the differences between the basal and primary prismatic surface are attenuated by the presence of Na$^+/$Cl$^-$ pairs. These changes modify the crystal growth rates of different facets and the solvation environment at the surface of sea-water ice with a potential impact on light scattering and environmental chemical reactions.
