Molecular Dynamics Simulation of a Molten Mixture of Lithium Bromide and Lithium Iodide

Abstract Molecular dynamics simulation for a 1:5 molar mixture of lithium bromide and lithium iodide was carried out with Born-Mayer-Huggins type pair potential. The self-exchange velocity of the iodide ion is greater than that of the bromide ion although the iodide ion is heavier than the bromide ion. This “anion Chemla effect” is explained from the difference in the barrier height of the potential function which the bromide ion or the iodide ion feels from the lithium ion. The pair distribution functions, the angular correlation functions and the velocity autocorrelation functions are also examined.