Charge separation at the ice/water interface: a molecular dynamics simulation study of solute ions at the ice basal plane

✍ Scribed by Taras Bryk; A.D.J. Haymet

• Publisher: Elsevier Science
• Year: 2004
• Tongue: English
• Weight: 118 KB
• Volume: 112
• Category: Article
• ISSN: 0167-7322
• DOI: 10.1016/j.molliq.2003.11.008

✦ Synopsis

The behavior of Na and Cl ions over a total time of 1.5 ns ice basal planeyvacuum interface is simulated with the SPCyE q y model of water molecules at a temperature close to the coexistence point. It is found that the Na ion stays for almost the whole q simulation time in the top broad ice surface layer, while Cl ion penetrates through the top layer and settles in the subsurface y layer. Running coordination numbers calculated every 60 ps show on average seven nearest neighbors for the Cl ion, while the y Na ion is surrounded mostly by five nearest water molecules. A tendency to melt is observed for the surface ice layers with the q solute ions inside.