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In this work, we use molecular dynamics simulations to study thethermodynamics, structure and dynamics of the Li$_2$CO$_3$-K$_2$CO$_3$ (62:38mol%) eutectic mixture. We present a new classical non-polarizable force fieldfor this molten salt mixture, optimized using experimental and first principlesmolecular dynamics simulations as reference data. This simple force fieldallows efficient molecular simulations of phenomena at long timescales. We usethis optimized force field to describe the behavior of the eutectic mixture inthe 900-1100 K temperature range, at pressures between 0 and 5 GPa. Afterstudying the equation of state in these thermodynamic conditions, we presentmolecular insight into the structure and dynamics of the melt. In particular,we present an analysis of the temperature and pressure dependence of theeutectic mixture's self diffusion coefficients, viscosity and ionicconductivity.

Insight into the Li$_2$CO$_3$-K$_2$CO$_3$ eutectic mixture from classical molecular dynamics: thermodynamics, structure and dynamics