Molecular dynamics simulation of molten Li₂CO₃ and Na₂CO₃

Abstract

Molecular dynamics simulation of molten Li₂CO₃ and Na₂CO₃ has been performed. The parameters of the pair potentials have been obtained from MO calculation by using a 3–21 G basis set. Comparison of structure of Li₂CO₃ with Na₂CO₃ reveals that the difference in predominant position of the cations with respect to the neighbouring anion may be explained in terms of the difference in the ionic radii of the cations. Some dynamic properties such as self-diffusion and rotational motion of the anion are also discussed in relation to the structures.