Communication: Molecular dynamics simulations of the interfacial structure of alkali metal fluoride solutions

Haijun Feng; Jian Zhou; Xiaohua Lu; Fichthorn, Kristen A.
August 2010
Journal of Chemical Physics;8/14/2010, Vol. 133 Issue 6, p061103
Academic Journal
Molecular dynamics simulations are carried out to study the interfacial profiles of alkali metal fluoride solutions (NaF, KF, RbF, and CsF) at 1 atm and 300 K. For these solutions, we find that the occupancy of the cations in the interfacial region is comparable to or greater than that of the F- anion. Cations that have weaker hydration abilities have higher concentrations at the interface. The order of enhanced concentrations of cations at the interface is Na+


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