Molecular Dynamics Study of Complexing in Molten Salts

摘要

This paper discusses molecular dynamics calculations of the structures of MX-AX sub 3 molten mixtures for four different anion/cation radius ratios to determine the properties of a range of different complexing ionic melts having a simple form for the interionic pair potentials. The calculations were performed on about 500 particles with approximately 12,000 time steps for each assemblage. The radius ratios were chosen so that at one extreme the A exp +3 ions were close to six coordination (potentials a and b) and at the other extreme were four coordinated (potentials c and d). We did not attempt to model real melts but rather to understand the detailed physical structures of complexing ionic mixtures. The calculations included radial distribution functions (six for each composition) as well as the angular distributions of selected ion triplets. Results indicate that complexing in ionic systems is not always as simple as is implied in the chemical models used to describe their properties. (ERA citation 08:032156)