Molecular dynamics simulations of aqueous RbBr-solutions over the entire solubility range at room temperature

Ildikó Harsányi, L. Pusztai, Jean Christophe Soetens, Philippe A. Bopp

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

We report a comparison of the structures of a series of aqueous rubidium bromide solutions at concentrations from 0.955 mol/l to 4.89 mol/l and at room temperature as obtained from classical molecular dynamics computer simulations. The structures are analyzed in terms of the atom-atom radial distribution functions obtained from the simulation trajectories. Neutron weighted total scattering functions, as calculated from simulations, qualitatively follow the experimental trends as the concentration changes. Apart from structural features, self-diffusion coefficients of the ions and the solvent have also been calculated.

Original languageEnglish
Pages (from-to)80-85
Number of pages6
JournalJournal of Molecular Liquids
Volume129
Issue number1-2
DOIs
Publication statusPublished - Oct 15 2006

Fingerprint

Molecular dynamics
solubility
Solubility
molecular dynamics
Rubidium
aqueous solutions
Atoms
scattering functions
Computer simulation
room temperature
rubidium
Bromides
radial distribution
Distribution functions
atoms
bromides
Neutrons
diffusion coefficient
simulation
computerized simulation

Keywords

  • Aqueous solutions
  • Microscopic structure
  • Molecular dynamics simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

Molecular dynamics simulations of aqueous RbBr-solutions over the entire solubility range at room temperature. / Harsányi, Ildikó; Pusztai, L.; Soetens, Jean Christophe; Bopp, Philippe A.

In: Journal of Molecular Liquids, Vol. 129, No. 1-2, 15.10.2006, p. 80-85.

Research output: Contribution to journalArticle

Harsányi, Ildikó ; Pusztai, L. ; Soetens, Jean Christophe ; Bopp, Philippe A. / Molecular dynamics simulations of aqueous RbBr-solutions over the entire solubility range at room temperature. In: Journal of Molecular Liquids. 2006 ; Vol. 129, No. 1-2. pp. 80-85.
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