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Single ion dynamics in molten sodium bromide

Author
Alcaraz, O.; Demmel, F.; Trullas, J.
Type of activity
Journal article
Journal
Journal of chemical physics
Date of publication
2014-12-28
Volume
141
Number
24
First page
1
Last page
1
DOI
https://doi.org/10.1063/1.4904821 Open in new window
Abstract
We present a study on the single ion dynamics in the molten alkali halide NaBr. Quasielastic neutron scattering was employed to extract the self-diffusion coefficient of the sodium ions at three temperatures. Molecular dynamics simulations using rigid and polarizable ion models have been performed in parallel to extract the sodium and bromide single dynamics and ionic conductivities. Two methods have been employed to derive the ion diffusion, calculating the mean squared displacements and the ve...
Keywords
Molecular dynamics, Molten salts, Polarization, Self diffusion, Sodium
Group of research
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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