08-21E
08-21E
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
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.
Submitted:
Chem. Phys. Lett.
Year:
2008
Pages:
10
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