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Molecular dynamics (MD) simulations on the molten state of Li 2 SO 4 -Na 2 SO 4  have been performed to investigate the structure and the transport properties. In MD, the screened Born-Mayer type pair-potentials including the effect of polarisability of ions. The three-body potentials have also been used for S and O ions. MD simulations are carried out in the equilibrium and non-equilibrium state. The structure, conductivity, and thermal conductivity are calculated. The thermal conductivity has been obtained by non-equilibrium MD, which agreed well with the experiment in literature.

Molecular dynamics study on the structure and transport properties of molten Li 2 SO 4 -Na 2 SO 4 system