Molecular dynamics of molten Li2CO3-K2CO3

Simulations of molten carbonate salts have been performed by the Molecular Dynamics (MD) method with the fluctuating charge (FC) model. The FC model implements the polarization effect by using extended Lagrangian method, where the extra variables are the partial charges of the polyatomic ion. The FC model was parametrized by ab initio calculations of a single carbonate anion. Quantum Chemistry calculations have been applied to corroborate the model for the carbonate anion. The investigated systems consist of alkaline carbonate mixtures, Li2CO3/K2CO3, which are used as electrolytes in fuel cells. MD simulations have been used to verify polarization effects on structure and dynamics of the liquid.