Insight into the Li2CO3–K2CO3 eutectic mixture from classical molecular dynamics: Thermodynamics, structure, and dynamics
Insight into the Li2CO3–K2CO3 eutectic mixture from classical molecular dynamics: Thermodynamics, structure, and dynamics
In this work, we use molecular dynamics simulations to study the thermodynamics, structure and dynamics of the Li$_2$CO$_3$-K$_2$CO$_3$ (62:38 mol%) eutectic mixture. We present a new classical non-polarizable force field for this molten salt mixture, optimized using experimental and first principles molecular dynamics simulations as reference data. This simple force …