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08-21E

08-21E


By icmp_admin - Posted on 08 February 2012

UDC: 
538.971; 539.21; 544.272
PACS: 
61.43.Bn, 61.72.-y, 68.43.Bc

Solute ions at the ice basal surface: Ab initio molecular dynamics study

T. Bryk
I. Klevets

Behavior of Na$^+$ and Cl$^-$ ions in the bulk of Ih ice and at the basal surface of ice is studied by ab initio molecular dynamics. The pair distribution functions as well as bond-angle distributions are analyzed in order to estimate the equilibrium positions of solute ions in the bulk hexagonal ice. At the ice basal surface we have found the equilibrium position for Na$^+$ ion to be a substitutional impurity in the top surface layer, while Cl$^-$ ion polarized the surface water molecules, however did not penetrate the top surface layer.

Year: 
2008
Pages: 
10
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