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

Haijun Feng, Jian Zhou, Xiaohua Lu, Kristen A. Fichthorn

Research output: Contribution to journalArticle

15 Citations (Scopus)

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+ < K+ < Rb+ < Cs+. The partitioning mechanism can be understood in terms of ionic hydration theory, which shows that the interfacial behavior of ions is related to hydration interactions. This work provides new insight into the interfacial structure of electrolyte solutions and enriches the theory of electrolyte interfaces.

Original languageEnglish (US)
Article number061103
JournalJournal of Chemical Physics
Volume133
Issue number6
DOIs
StatePublished - Aug 14 2010

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metal fluorides
Alkali Metals
Fluorides
Hydration
alkali metals
hydration
Molecular dynamics
Cations
communication
molecular dynamics
cations
Electrolytes
Communication
Computer simulation
electrolytes
simulation
Anions
Ions
anions
profiles

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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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+ < K+ < Rb+ < Cs+. The partitioning mechanism can be understood in terms of ionic hydration theory, which shows that the interfacial behavior of ions is related to hydration interactions. This work provides new insight into the interfacial structure of electrolyte solutions and enriches the theory of electrolyte interfaces.",
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Communication : Molecular dynamics simulations of the interfacial structure of alkali metal fluoride solutions. / Feng, Haijun; Zhou, Jian; Lu, Xiaohua; Fichthorn, Kristen A.

In: Journal of Chemical Physics, Vol. 133, No. 6, 061103, 14.08.2010.

Research output: Contribution to journalArticle

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T2 - Molecular dynamics simulations of the interfacial structure of alkali metal fluoride solutions

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AU - Zhou, Jian

AU - Lu, Xiaohua

AU - Fichthorn, Kristen A.

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