Instantaneous normal mode analysis of a series of model molten salts

Abstract

A combination of analytical theory and molecular dynamics simulation was previously used to investigate how the dynamics of a fused salt are affected by the distributions of mass and charge in its component ions. These studies are now extended by using instantaneous normal mode analysis to explore how changes in ionic structure affect translational and rotational dynamics at different frequencies. The results indicate that the details of the charge distribution are important in coupling translational and rotational motion in ionic liquids. The observations are broadly consistent with the predictions of the charge lever moment formalism, and provide insight on the nature of dynamics in fused salts.