TITLE

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

AUTHOR(S)
Haijun Feng; Jian Zhou; Xiaohua Lu; Fichthorn, Kristen A.
PUB. DATE
August 2010
SOURCE
Journal of Chemical Physics;8/14/2010, Vol. 133 Issue 6, p061103
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
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+
ACCESSION #
52929353

 

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