Effect of sodium chloride adsorption on the surface premelting of ice

被引：11

作者：

Berrens, Margaret L. ^{[1
]}

Bononi, Fernanda C. ^{[1
]}

Donadio, Davide ^{[1
]}

机构：

[1] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2022年 / 24卷 / 35期

基金：

美国国家科学基金会;

关键词：

CRYSTAL NUCLEATION; HYDROGEN-CHLORIDE; DYNAMICS; WATER; CHEMISTRY; LIQUIDS; SIMULATIONS; DEFECTS; GROMACS; NITRATE;

D O I：

10.1039/d2cp02277j

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

收藏

页码：20932 / 20940

页数：9

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