Molecular dynamics study on the structure and transport properties of molten Li₂SO₄-Na₂SO₄ system

ABSTRACT

Molecular dynamics (MD) simulations on the molten state of Li₂SO₄-Na₂SO₄ 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.

KEYWORDS:

• Molecular dynamics
• non-equilibrium
• Li₂SO₄
• Na₂SO₄
• thermal conductivity

Acknowledgements

I would like to thank to Professor S. Tamaki for his fruitful comments and encouragement on this study. The computation was mainly carried out using the super computer facilities at Research Institute for Information Technology, Kyushu University. This study received financial support from the Nippon Sheet Glass Foundation for Materials Science and Engineering.

Disclosure of statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by the Nippon Sheet Glass Foundation for Materials Science and Engineering.