Single ion dynamics in molten sodium bromide
- Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, 08034 Barcelona (Spain)
- ISIS Facility, Rutherford Appleton Laboratory, Didcot OX11 0QX (United Kingdom)
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 velocity autocorrelation functions, as well as analysing the increase of the line widths of the self-dynamic structure factors. The sodium diffusion coefficients show a remarkable good agreement between experiment and simulation utilising the polarisable potential.
- OSTI ID:
- 22415435
- Journal Information:
- Journal of Chemical Physics, Vol. 141, Issue 24; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of molten alkali chlorides
Diffusion coefficients of trivalent uranium in molten alkali metal bromides and iodides